Gaussian 09 GINC-KIMIK2023 CBGUSER 000233476 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:7,8,12,20,18,19,16,17,13,14,11,5,3,10,15,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;s13;s15;s15;s16;s17;s18s19;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s13;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25630.inp" -scrdir="/scratch/" chk=000233476.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 000233476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 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 1 1 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 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 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 36 9 14 4 7 8 21 5 6 9 22 11 23 24 25 26 27 28 10 11 12 29 30 31 32 14 15 33 34 35 16 17 18 37 19 38 20 39 20 40 41 1.3769 1.0029 1.432 1.2915 1.5133 1.5326 1.5323 1.1304 1.3953 1.4105 1.4081 1.0922 1.4 1.0962 1.095 1.0961 1.0966 1.0947 1.0965 1.4172 1.3989 1.493 1.0884 1.0995 1.0993 1.1002 1.5101 1.5045 1.1111 1.1155 1.1001 1.4041 1.4021 1.3964 1.0895 1.3983 1.0878 1.3993 1.089 1.3979 1.0889 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 4 4 4 7 7 8 3 3 5 4 4 9 1 1 4 3 3 3 23 23 24 3 3 3 26 26 27 2 2 5 9 9 11 6 6 10 10 10 10 30 30 31 14 14 14 15 15 33 2 2 13 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 36 14 7 8 21 8 21 21 5 6 6 9 22 22 4 11 11 23 24 25 24 25 25 26 27 28 27 28 28 5 10 10 11 12 12 10 29 29 30 31 32 31 32 32 15 33 34 33 34 34 13 35 35 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 110.9413 121.8896 110.9149 110.8469 108.059 111.5512 107.6382 107.6564 121.9931 120.5932 117.4125 121.1821 119.7768 119.041 122.5797 114.9226 122.4977 111.6822 111.3844 111.3001 107.2939 107.064 107.8907 111.2733 111.4758 111.7132 107.929 106.8473 107.3688 115.6738 123.6555 120.4459 118.8432 121.8879 119.2679 119.6022 119.057 121.3407 112.0069 111.2135 112.4291 106.8428 106.4333 107.5893 110.4048 108.9216 110.9475 111.6707 110.071 104.697 118.3685 127.1682 114.4631 119.6903 120.5844 119.7252 120.0335 119.8002 120.1661 119.9689 120.2579 119.7731 120.1993 119.8658 119.9348 120.2569 119.7806 119.9625 119.8159 120.0635 120.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 14 14 9 9 7 7 8 8 21 21 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 3 3 6 6 3 3 5 5 4 4 22 22 1 1 4 4 2 2 5 5 9 9 12 12 9 9 9 11 11 11 15 15 33 33 34 34 14 14 33 33 34 34 13 13 17 17 13 13 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 9 9 14 14 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 11 5 10 13 35 5 6 5 6 5 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 1 11 1 11 2 10 2 10 10 29 10 29 11 12 11 12 6 29 6 29 30 31 32 30 31 32 2 35 2 35 2 35 16 17 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 -0.64 179.287 -127.514 57.9258 179.8967 0.1053 62.2353 -118.1699 -62.2584 117.3364 179.9968 -0.4084 -65.0779 174.9719 54.5225 59.0153 -60.935 178.6157 176.9046 56.9544 -63.495 -54.5697 -175.1118 64.7585 -178.7011 60.7567 -59.373 63.4204 -57.1217 -177.2514 -179.555 0.4857 0.8379 -179.1214 0.5245 -179.3969 -179.8626 0.2159 -176.2917 -1.5434 3.6679 178.4162 179.5052 -0.5698 -0.5678 179.3572 175.4735 -4.1649 1.1613 -178.4771 -0.1289 179.9478 179.5191 -0.4042 154.0012 -86.5195 34.2042 -25.6357 93.8436 -145.4327 128.9414 -51.2412 -108.1011 71.7163 6.633 -173.5496 -74.0712 105.8202 164.5893 -15.5194 48.7506 -131.3581 -179.9621 -0.108 0.1456 179.9997 179.9198 0.0401 -0.1889 179.9314 -0.0432 179.8581 -179.8968 0.0046 0.1304 -179.8479 -179.9893 0.0324 -0.0161 179.9078 -179.9175 0.0065 -0.0275 -179.9514 179.9507 0.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11145 LenP2D= 35171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.32D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00265 0.00316 0.00346 0.00580 0.00714 0.01251 0.01446 0.01496 0.01596 0.01848 0.01931 0.01989 0.02015 0.02045 0.02065 0.02077 0.02088 0.02098 0.02104 0.02108 0.02113 0.02117 0.02122 0.02192 0.02334 0.02829 0.03811 0.04763 0.05023 0.05398 0.05489 0.05554 0.05564 0.05581 0.05647 0.06108 0.07085 0.07330 0.09698 0.12567 0.14526 0.15431 0.15543 0.15895 0.15958 0.15965 0.15996 0.15999 0.16000 0.16001 0.16004 0.16006 0.16011 0.16032 0.16040 0.16080 0.16134 0.16412 0.16772 0.18319 0.18833 0.20730 0.21200 0.22009 0.22506 0.23205 0.23641 0.24006 0.24544 0.24886 0.25053 0.25367 0.28548 0.29160 0.29732 0.30674 0.30997 0.31945 0.32099 0.32407 0.32546 0.32908 0.33638 0.33764 0.33801 0.33880 0.34071 0.34089 0.34117 0.34204 0.34262 0.34458 0.34599 0.34843 0.34925 0.34943 0.34991 0.35076 0.35134 0.36908 0.39790 0.41426 0.41673 0.41823 0.43733 0.44328 0.45014 0.45459 0.45808 0.46165 0.46294 0.46908 0.51648 0.52901 0.63118 0.71243 RFO step: Lambda=-2.43685921D-08. 1 2 0.00117507 0.00000055 0.00000025 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.66602 1.87078 2.70195 2.46173 2.89761 2.93281 2.93334 2.10516 2.66640 2.69154 2.67962 2.07010 2.66794 2.08845 2.08992 2.08751 2.08732 2.08990 2.08832 2.71349 2.66808 2.87549 2.06968 2.08595 2.09155 2.08662 2.86732 2.89168 2.09320 2.08780 2.09571 2.68347 2.67786 2.66830 2.07339 2.67341 2.07344 2.67458 2.07126 2.67076 2.07118 2.07074 1.92800 2.14871 1.94791 1.94707 1.91289 1.94084 1.85525 1.85506 2.10242 2.14431 2.03626 2.15137 2.09497 2.03684 2.15785 2.01449 2.11062 1.93191 1.93213 1.94167 1.88293 1.87953 1.89369 1.94105 1.93184 1.93270 1.89431 1.87917 1.88281 2.01390 2.18507 2.08197 2.05229 2.15767 2.07212 2.13234 2.05472 2.09613 1.92267 1.95649 1.95753 1.86879 1.88671 1.86780 1.94624 1.90589 1.87703 1.90718 1.93857 1.88768 2.10835 2.15190 2.02294 2.09457 2.11736 2.07118 2.10674 2.08181 2.09462 2.10781 2.08482 2.09054 2.09773 2.09178 2.09368 2.09652 2.09168 2.09498 2.08638 2.09841 2.09840 0.00950 3.12854 -2.43625 0.77819 -3.09341 0.04995 1.10322 -2.05996 -1.07986 2.04014 -3.12954 -0.00953 -1.09135 3.10475 0.99769 1.09518 -0.99190 -3.09896 3.10696 1.01988 -1.08718 -0.99979 -3.10702 1.08891 3.09638 0.98916 -1.09810 1.08449 -1.02274 -3.11000 -3.12356 0.01283 0.03833 -3.10847 0.00652 -3.11132 3.12729 0.00944 -3.13184 -0.05850 0.01479 3.08814 3.12635 -0.01741 -0.03714 3.10229 3.09533 0.00510 0.02920 -3.06103 0.01691 -3.12247 3.10973 -0.02965 2.63305 -1.57110 0.53070 -0.45663 1.62240 -2.55898 2.03001 -1.11323 -2.14378 0.99617 -0.09931 3.04064 -1.17021 1.95794 3.00433 -0.15070 0.92318 -2.23185 3.13469 -0.01296 0.00618 -3.14146 -3.13190 0.01580 -0.00357 -3.13905 -0.00573 3.13510 -3.14122 -0.00039 0.00050 -3.13795 3.13596 -0.00249 0.00254 -3.14106 -3.13829 0.00130 0.00006 -3.13953 3.13850 -0.00109 0.00003 0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00005 0.00004 -0.00032 -0.00028 0.00024 0.00024 -0.00014 -0.00015 0.00030 0.00042 0.00031 0.00043 0.00025 0.00036 0.00005 0.00002 0.00001 0.00008 0.00005 0.00004 0.00008 0.00005 0.00005 0.00005 0.00005 0.00005 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00019 0.00017 0.00008 0.00006 -0.00016 -0.00019 -0.00005 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00005 -0.00009 -0.00010 -0.00009 -0.00010 0.00009 0.00003 0.00010 0.00004 0.00074 0.00076 0.00075 0.00073 0.00074 0.00074 0.00080 0.00081 0.00089 0.00090 0.00079 0.00080 -0.00019 -0.00007 -0.00030 -0.00018 -0.00016 -0.00003 0.00015 0.00012 0.00003 0.00000 -0.00015 -0.00013 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00004 0.00001 0.00003 2.66610 1.87083 2.70189 2.46175 2.89756 2.93286 2.93333 2.10518 2.66641 2.69151 2.67965 2.07009 2.66795 2.08843 2.08989 2.08750 2.08731 2.08988 2.08831 2.71348 2.66808 2.87547 2.06965 2.08594 2.09154 2.08662 2.86726 2.89166 2.09322 2.08782 2.09570 2.68342 2.67787 2.66830 2.07338 2.67340 2.07343 2.67457 2.07126 2.67074 2.07117 2.07073 1.92798 2.14889 1.94783 1.94714 1.91291 1.94084 1.85524 1.85507 2.10245 2.14434 2.03621 2.15139 2.09496 2.03683 2.15783 2.01445 2.11068 1.93187 1.93213 1.94165 1.88297 1.87953 1.89370 1.94105 1.93184 1.93271 1.89430 1.87916 1.88281 2.01388 2.18510 2.08196 2.05230 2.15761 2.07217 2.13230 2.05471 2.09617 1.92271 1.95648 1.95752 1.86878 1.88669 1.86780 1.94639 1.90591 1.87702 1.90717 1.93851 1.88759 2.10832 2.15189 2.02298 2.09462 2.11729 2.07121 2.10671 2.08181 2.09465 2.10781 2.08483 2.09054 2.09774 2.09179 2.09366 2.09650 2.09168 2.09500 2.08639 2.09836 2.09844 0.00919 3.12826 -2.43601 0.77843 -3.09355 0.04980 1.10352 -2.05955 -1.07954 2.04057 -3.12929 -0.00917 -1.09130 3.10477 0.99771 1.09526 -0.99185 -3.09891 3.10704 1.01993 -1.08713 -0.99975 -3.10697 1.08896 3.09648 0.98926 -1.09800 1.08459 -1.02263 -3.10989 -3.12337 0.01300 0.03841 -3.10841 0.00636 -3.11151 3.12724 0.00936 -3.13185 -0.05850 0.01481 3.08816 3.12631 -0.01739 -0.03714 3.10234 3.09524 0.00499 0.02911 -3.06114 0.01700 -3.12244 3.10983 -0.02960 2.63380 -1.57034 0.53145 -0.45590 1.62315 -2.55825 2.03081 -1.11242 -2.14289 0.99707 -0.09852 3.04145 -1.17040 1.95788 3.00403 -0.15088 0.92302 -2.23188 3.13484 -0.01283 0.00621 -3.14146 -3.13205 0.01567 -0.00360 -3.13906 -0.00574 3.13508 -3.14120 -0.00039 0.00049 -3.13794 3.13594 -0.00250 0.00252 -3.14109 -3.13829 0.00128 0.00008 -3.13949 3.13851 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.004039 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.341689e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 36 9 14 4 7 8 21 5 6 9 22 11 23 24 25 26 27 28 10 11 12 29 30 31 32 14 15 33 34 35 16 17 18 37 19 38 20 39 20 40 41 1.4108 0.99 1.4298 1.3027 1.5334 1.552 1.5523 1.114 1.411 1.4243 1.418 1.0955 1.4118 1.1052 1.1059 1.1047 1.1046 1.1059 1.1051 1.4359 1.4119 1.5216 1.0952 1.1038 1.1068 1.1042 1.5173 1.5302 1.1077 1.1048 1.109 1.42 1.4171 1.412 1.0972 1.4147 1.0972 1.4153 1.0961 1.4133 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 4 4 4 7 7 8 3 3 5 4 4 9 1 1 4 3 3 3 23 23 24 3 3 3 26 26 27 2 2 5 9 9 11 6 6 10 10 10 10 30 30 31 14 14 14 15 15 33 2 2 13 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 36 14 7 8 21 8 21 21 5 6 6 9 22 22 4 11 11 23 24 25 24 25 25 26 27 28 27 28 28 5 10 10 11 12 12 10 29 29 30 31 32 31 32 32 15 33 34 33 34 34 13 35 35 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 110.4665 123.1119 111.607 111.5587 109.6006 111.202 106.2982 106.2871 120.4601 122.8601 116.669 123.2644 120.0328 116.7021 123.6359 115.4217 120.9296 110.6901 110.7027 111.2497 107.884 107.6892 108.5005 111.2138 110.6863 110.7353 108.5358 107.6685 107.877 115.3879 125.1953 119.2881 117.5874 123.6252 118.7238 122.1738 117.7268 120.0993 110.1608 112.0986 112.1581 107.0736 108.1007 107.0171 111.5114 109.1993 107.5462 109.2735 111.0716 108.1558 120.7994 123.2947 115.9058 120.01 121.3158 118.6698 120.707 119.2791 120.013 120.7688 119.4513 119.7789 120.191 119.8502 119.9588 120.1218 119.8443 120.0337 119.5406 120.2299 120.2294 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 14 14 9 9 7 7 8 8 21 21 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 3 3 6 6 3 3 5 5 4 4 22 22 1 1 4 4 2 2 5 5 9 9 12 12 9 9 9 11 11 11 15 15 33 33 34 34 14 14 33 33 34 34 13 13 17 17 13 13 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 9 9 14 14 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 11 5 10 13 35 5 6 5 6 5 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 1 11 1 11 2 10 2 10 10 29 10 29 11 12 11 12 6 29 6 29 30 31 32 30 31 32 2 35 2 35 2 35 16 17 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 0.5446 179.2522 -139.5871 44.5868 -177.2394 2.8619 63.2098 -118.0272 -61.8714 116.8916 -179.3093 -0.5463 -62.53 177.8892 57.1636 62.7493 -56.8316 -177.5572 178.0158 58.4349 -62.2907 -57.284 -178.0191 62.39 177.4098 56.6747 -62.9163 62.1364 -58.5987 -178.1896 -178.9669 0.7349 2.1959 -178.1023 0.3736 -178.2656 179.1804 0.5412 -179.4415 -3.3518 0.8475 176.9371 179.1267 -0.9974 -2.1277 177.7482 177.3493 0.2921 1.673 -175.3841 0.9686 -178.9044 178.1745 -1.6986 150.8629 -90.0174 30.4069 -26.1628 92.9569 -146.6189 116.311 -63.7832 -122.8294 57.0765 -5.6899 174.2159 -67.0481 112.1819 172.1356 -8.6343 52.8943 -127.8756 179.6046 -0.7423 0.3542 -179.9927 -179.4448 0.9054 -0.2046 -179.8544 -0.3281 179.628 -179.9787 -0.0226 0.0284 -179.7915 179.6771 -0.1429 0.1453 -179.9692 -179.8107 0.0747 0.0034 -179.882 179.823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:7,8,12,20,18,19,16,17,13,14,11,5,3,10,15,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;s13;s15;s15;s16;s17;s18s19;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s13;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577114 0.000000 2.925646 4.945407 0.000000 2.444833 3.705898 1.513312 0.000000 3.682853 2.404313 2.544521 1.395338 0.000000 1.376938 4.201412 2.540166 1.410530 2.397671 0.000000 3.993111 5.333259 1.532586 2.508946 3.116050 3.589407 0.000000 3.987862 5.296038 1.532324 2.507705 3.114749 3.582002 2.534193 0.000000 4.148721 1.432022 3.841000 2.442201 1.408116 2.774268 4.419491 4.423364 0.000000 3.634828 2.511696 4.362043 2.849024 2.452283 2.419067 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5.187391 1.435919 0.000000 2.386131 3.787197 3.890476 2.467577 2.783727 1.411813 4.841927 4.815761 2.435783 1.411890 0.000000 4.903218 3.104208 5.948507 4.415565 3.884953 3.844092 6.696309 6.651643 2.607134 1.521645 2.524643 0.000000 7.995953 2.454271 7.297080 6.143744 4.796460 6.602938 7.419611 7.612065 3.799289 4.552165 5.931884 4.386125 0.000000 6.519639 1.302694 6.062715 4.798828 3.538285 5.141501 6.280911 6.554543 2.403407 3.091774 4.449411 3.121631 1.517319 0.000000 8.770474 3.496922 8.449677 7.176478 5.896669 7.419978 8.732274 8.740249 4.708292 5.114245 6.524339 4.497424 1.530211 2.519239 0.000000 8.708351 3.763736 8.562756 7.256614 6.045931 7.401985 9.079385 8.703136 4.832753 5.083665 6.445008 4.347184 2.555707 3.158034 1.420031 0.000000 9.806771 4.721281 9.623537 8.327395 7.082712 8.491455 9.805528 10.022686 5.862001 6.134254 7.519154 5.341001 2.569765 3.566330 1.417063 2.440364 0.000000 9.683891 5.100424 9.801951 8.448522 7.312634 8.447612 10.394874 9.937709 6.047628 6.075638 7.373135 5.087124 3.859291 4.457134 2.461309 1.412005 2.821084 0.000000 10.683868 5.845386 10.743530 9.386460 8.193053 9.418485 11.037168 11.114703 6.899999 6.979742 8.329580 5.959292 3.871109 4.757042 2.461829 2.822235 1.414707 2.443977 0.000000 10.631136 6.007136 10.828018 9.444486 8.297723 9.402445 11.308041 11.080522 6.983887 6.957803 8.267527 5.850494 4.379009 5.123750 2.848897 2.450896 2.450630 1.415328 1.413303 0.000000 2.560951 5.865814 1.114001 2.176741 3.465531 2.683915 2.149421 2.149518 4.665097 4.931159 4.091895 6.413862 8.246038 6.938351 9.335630 9.401171 10.486576 10.584732 11.561806 11.610416 0.000000 4.659558 2.542668 2.761966 2.176725 1.095450 3.418274 3.033145 3.000571 2.146327 3.435110 3.878093 4.747263 4.699979 3.694418 5.952522 6.182523 7.165586 7.524683 8.354106 8.514977 3.834055 0.000000 4.866274 4.769231 2.200451 2.833183 2.904465 4.124477 1.105158 2.839405 4.178346 5.167537 5.108466 6.607186 6.683063 5.689050 8.070302 8.497149 9.137353 9.857702 10.417185 10.745126 3.083360 2.450344 0.000000 4.804379 6.351329 2.201197 3.512577 4.176222 4.566269 1.105936 2.792503 5.531569 6.269066 5.830972 7.773398 8.409292 7.329363 9.751135 10.089166 10.836867 11.415734 12.084151 12.352202 2.478517 3.949129 1.787496 0.000000 3.962551 5.509926 2.207176 2.799247 3.459639 3.603916 1.104664 3.528510 4.579371 5.134848 4.699056 6.566817 7.518307 6.303468 8.809705 9.252964 9.776322 10.542360 11.006463 11.358931 2.511891 3.554627 1.784253 1.794072 0.000000 3.942443 5.490293 2.206898 2.798896 3.441802 3.588626 3.528031 1.104564 4.585560 5.109118 4.653319 6.489988 7.842921 6.765516 8.825493 8.614247 10.148453 9.760922 11.141419 10.970673 2.510349 3.508733 3.859452 3.803430 4.383787 0.000000 4.796320 6.339369 2.201233 3.512148 4.166161 4.559803 2.791095 1.105928 5.533221 6.256148 5.809681 7.734899 8.578662 7.564624 9.757271 9.750493 11.033084 10.999610 12.154257 12.143145 2.479437 3.922772 3.168275 2.565441 3.803299 1.794381 0.000000 4.855910 4.752844 2.201229 2.832055 2.889636 4.115290 2.841490 1.105092 4.180141 5.149734 5.081170 6.558279 6.904196 6.001366 8.078044 8.074463 9.378731 9.351254 10.501451 10.493347 3.083821 2.407891 2.673112 3.172890 3.860974 1.783884 1.787357 0.000000 2.545377 4.706232 4.748289 3.440991 3.878028 2.152102 5.731992 5.689338 3.438804 2.178055 1.095225 2.720284 6.682146 5.219125 7.097507 6.939326 7.995865 7.709052 8.672980 8.545204 4.749931 4.972357 6.099982 6.672945 5.497307 5.421171 6.637022 6.056673 0.000000 4.847838 4.099760 6.370017 4.866256 4.584895 4.030516 7.277216 7.050107 3.455830 2.166025 2.638810 1.103838 5.402809 4.199906 5.350141 4.997682 6.141892 5.521613 6.575516 6.297102 6.682116 5.526659 7.319877 8.318426 7.143003 6.742990 8.120444 7.082397 2.416892 0.000000 5.386815 3.514205 6.480891 4.966417 4.430203 4.384677 7.031521 7.346572 3.154717 2.192619 3.092257 1.106802 4.389191 3.172032 4.469247 4.590538 5.060585 5.274989 5.688390 5.788335 6.935222 5.257116 6.919182 8.128149 6.748584 7.301709 8.402620 7.251131 3.187148 1.777883 0.000000 5.760701 2.810714 6.453602 4.950463 4.170112 4.606471 7.198206 6.958509 2.799464 2.191358 3.397093 1.104191 3.712428 2.705650 3.614570 3.287256 4.550928 4.028283 5.112875 4.892146 7.037742 4.857367 6.971251 8.269125 7.187357 6.772941 8.060757 6.710810 3.704867 1.787472 1.777518 0.000000 8.538559 3.179767 7.729750 6.653478 5.328198 7.163458 7.638644 8.145227 4.441809 5.222738 6.553576 5.100928 1.107676 2.152817 2.165051 3.456031 2.642958 4.623535 4.053761 4.866048 8.689690 5.156473 6.843054 8.604345 7.648367 8.498216 9.056530 7.426862 7.309789 6.156148 4.905533 4.562400 0.000000 8.178957 2.520575 7.144174 6.129416 4.727851 6.768685 7.281997 7.245446 3.950311 4.925687 6.258565 4.972254 1.104817 2.129234 2.185824 2.828883 3.340301 4.180803 4.545913 4.886123 8.155179 4.425808 6.471636 8.202417 7.536109 7.477946 8.168521 6.427829 7.098562 5.956403 5.169250 4.251510 1.791712 0.000000 6.399098 2.124385 6.347101 5.000955 3.928721 5.103227 6.526913 7.057947 2.706627 2.958731 4.254075 2.734183 2.236621 1.109002 2.887170 3.615492 3.594294 4.723709 4.708202 5.187728 7.115885 4.292431 6.046768 7.610965 6.365309 7.272562 8.071042 6.638880 4.876378 3.814981 2.421094 2.568259 2.559976 3.106059 0.000000 0.989975 6.115620 2.552015 2.558986 3.947420 1.986734 3.610358 3.608737 4.725683 4.448166 3.230333 5.750755 8.499589 7.057804 9.385094 9.357964 10.461488 10.398863 11.403756 11.378683 1.789276 4.704937 4.493924 4.115425 3.535192 3.530857 4.115318 4.492084 3.520048 5.769994 6.241236 6.553544 9.006728 8.593712 7.021603 0.000000 8.078362 3.270028 7.827035 6.571777 5.382817 6.776241 8.451784 7.840355 4.270099 4.611169 5.918470 4.092782 2.746773 3.058854 2.178137 1.097190 3.434031 2.178860 3.919424 3.444751 8.665234 5.500472 7.898641 9.428795 8.724526 7.687863 8.883031 7.209260 6.476860 4.710893 4.582487 3.025486 3.807630 2.716038 3.720531 8.681961 0.000000 10.075768 5.018729 9.780821 8.540832 7.297281 8.763149 9.793737 10.271654 6.153592 6.502278 7.859604 5.824015 2.774340 3.778337 2.177365 3.435709 1.097217 3.918288 2.178793 3.442766 10.657283 7.325258 9.085987 10.808982 9.691617 10.506473 11.243482 9.619771 8.371547 6.701244 5.395408 5.177319 2.388003 3.607309 3.688930 10.694537 4.341353 0.000000 9.854050 5.631897 10.082173 8.741190 7.681386 8.679203 10.812000 10.114903 6.456809 6.395814 7.601813 5.397878 4.731049 5.187627 3.451453 2.176178 3.917137 1.096064 3.438282 2.180336 10.819729 7.931169 10.330024 11.812404 11.019003 9.823103 11.176123 9.563275 7.871382 5.654223 5.742957 4.332467 5.589029 4.918440 5.499334 10.577022 2.506365 5.014339 0.000000 11.545446 6.797257 11.662820 10.301982 9.124548 10.303012 11.888780 12.097350 7.829303 7.866464 9.191191 6.801472 4.746880 5.640131 3.451225 3.918245 2.178510 3.439071 1.096022 2.179283 12.470574 9.289745 11.262617 12.939338 11.796873 12.156557 13.130686 11.490640 9.488127 7.391542 6.405507 6.032747 4.736044 5.462974 5.474298 12.280355 5.015432 2.505077 4.346680 0.000000 11.456579 7.041999 11.799031 10.393966 9.289427 10.274996 12.331325 12.039542 7.958727 7.830024 9.089132 6.629671 5.474788 6.183649 3.944682 3.444388 3.444729 2.183016 2.181187 1.095786 12.548657 9.544230 11.796053 13.380033 12.374978 11.875238 13.110464 11.475629 9.277793 6.945330 6.561247 5.696308 5.941829 5.961384 6.195969 12.236927 4.350563 4.348721 2.514374 2.513560 0.000000 0.8156860 0.1275000 0.1183976 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= 230 230 230 230 231 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11130 LenP2D= 35020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.57D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.966037262455 -827.098139741553 -0.132102479098 -827.328035425280 -0.229895683727 -827.330715414623 -0.002679989343 -827.345861216573 -0.015145801951 -827.347317211799 -0.001455995226 -827.347383478243 -0.000066266444 -827.347394896820 -0.000011418577 -827.347535319424 -0.000140422604 -827.347535952019 -0.000000632595 -827.347535962412 -0.000000010392 -827.347536428853 -0.000000466441 -827.347536443453 -0.000000014600 -827.347536444273 -0.000000000820 -827.347536444552 -0.000000000279 -827.347536444585 -0.000000000032 -827.347536444581 0.000000000004 -827.347536445 17 8.238626665991e+02 -4.758131542175e+03 1.689744230552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60921262e-03 -4.75578084e-01 -3.89872637e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 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 1 1 0.029871247 0.009246969 -0.004128337 0.011387754 0.003254084 -0.001764460 0.003907141 0.004645071 -0.001572256 0.003123213 0.002204526 -0.001974561 -0.001333284 -0.002568114 0.001849234 -0.004982538 0.001250929 -0.000941170 0.003097274 -0.001571651 -0.005500025 0.003469563 0.000789707 0.005817647 -0.003776619 -0.009412467 0.005543566 -0.001970108 0.001652578 -0.001142247 -0.000617904 -0.004140428 0.001681406 -0.011546619 0.008363354 0.002489590 0.001177203 -0.012916028 0.006348057 -0.010184542 -0.010644465 0.009728858 0.002649254 -0.009358099 -0.001262132 0.003672575 0.001754883 0.003410504 -0.000798303 -0.001262220 -0.003301838 -0.001416219 0.007893679 0.007396968 -0.007554657 -0.001316709 -0.008620785 -0.008431896 0.005740684 -0.000415358 -0.003148379 -0.010925281 0.002521842 -0.002341781 -0.001408826 0.001415495 -0.004671024 -0.003049324 0.002662349 0.006739939 -0.003285256 0.000394084 -0.000839275 0.002454046 -0.005239465 0.000117534 0.004267862 0.003575298 0.006789041 -0.003496617 -0.000229997 -0.004740089 -0.003663672 -0.000496535 0.000346663 0.003444545 -0.000379284 0.002899366 0.002733321 -0.000456040 -0.003970816 0.000355991 -0.003445762 -0.002638944 -0.002080664 0.000359969 -0.002403554 0.003070992 -0.002702143 0.005257354 0.005339683 -0.005783979 0.004943637 0.003732059 -0.004730787 -0.008049187 0.007785711 -0.001022383 0.003455173 0.000122132 0.003646337 0.001651720 -0.004806664 -0.003216497 -0.001011985 0.003490145 0.003244311 -0.003564018 -0.000638754 -0.003463261 -0.004563907 0.002952290 -0.000296212 0.029871247 0.005421540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.357625889441 -827.357642931989 -0.000017042547 -827.357642864964 0.000000067025 -827.357642966240 -0.000000101276 -827.357642972251 -0.000000006011 -827.357642973291 -0.000000001041 -827.357642973376 -0.000000000085 -827.357642973394 -0.000000000018 -827.357642973 8 8.230226039311e+02 -4.731300829559e+03 1.676827983449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785907 -13.996962 -9.959199 -9.942562 -9.927171 -9.922623 -9.918927 -9.914450 -9.909638 -9.907860 -9.907234 -9.906595 -9.906330 -9.904939 -9.903998 -9.896699 -9.894363 -9.888747 -9.888702 -9.888159 -0.963084 -0.850467 -0.779670 -0.771761 -0.733890 -0.710359 -0.683696 -0.674425 -0.669640 -0.635149 -0.618714 -0.615925 -0.561129 -0.556272 -0.546133 -0.529226 -0.520739 -0.498125 -0.474932 -0.461313 -0.453066 -0.431082 -0.413504 -0.406498 -0.391985 -0.390967 -0.383903 -0.380602 -0.373941 -0.371897 -0.368797 -0.362301 -0.360768 -0.343427 -0.340002 -0.335302 -0.332323 -0.326996 -0.317343 -0.313380 -0.305201 -0.304439 -0.300016 -0.296988 -0.292035 -0.283362 -0.258031 -0.226898 -0.224399 -0.211544 -0.209088 -0.171722 -0.062437 -0.040556 -0.032636 -0.031683 0.001849 0.025462 0.083914 0.090375 0.095395 0.096561 0.101328 0.107335 0.110514 0.112774 0.120803 0.122896 0.128922 0.135372 0.138822 0.145635 0.146683 0.148774 0.158348 0.162630 0.166259 0.173730 0.175218 0.178133 0.184415 0.185166 0.187614 0.189970 0.196288 0.210197 0.215509 0.220008 0.229758 0.231168 0.237366 0.244257 0.251945 0.265202 0.269707 0.274419 0.279458 0.283019 0.287825 0.299157 0.302135 0.306060 0.312393 0.317591 0.328772 0.330568 0.342483 0.344582 0.349744 0.355542 0.361569 0.366570 0.370804 0.373536 0.376813 0.382433 0.387464 0.391589 0.399753 0.401497 0.404657 0.406038 0.419490 0.423781 0.428003 0.430337 0.436968 0.444787 0.448350 0.450602 0.460401 0.466830 0.485227 0.494034 0.495943 0.499280 0.516925 0.518423 0.543616 0.547815 0.561460 0.579118 0.589897 0.597424 0.607378 0.618162 0.626970 0.630583 0.644814 0.657159 0.669494 0.684569 0.711114 0.717201 0.737388 0.747177 0.751919 0.760178 0.796813 0.820111 0.852455 0.884149 0.894860 0.906532 0.913777 0.919479 0.933914 0.939184 0.949535 0.961527 0.971629 0.980911 0.993970 1.010731 1.034160 1.039344 1.067594 1.076096 1.090608 1.094136 1.108077 1.115862 1.125411 1.131054 1.136177 1.143897 1.160511 1.185452 1.204820 1.206224 1.221814 1.235615 1.251299 1.304411 1.328209 1.344667 1.350883 1.368930 1.434835 1.491445 1.508495 1.738186 22.297569 22.328099 22.509190 22.543088 22.552319 22.554694 22.567034 22.619014 22.629072 22.636564 22.647604 22.665572 22.672742 22.675980 22.702877 22.725976 22.775091 22.812493 31.551004 41.528768 29.116806 22.045712 15.955964 15.955432 15.954656 15.959159 15.956197 15.955920 15.954496 15.956044 15.955887 15.956317 15.955209 15.955358 15.954881 15.953038 15.953454 15.957084 15.955702 15.957113 2.573105 1.907861 1.484276 1.566141 1.424321 1.527814 1.483922 1.606143 1.741928 1.624009 1.350799 1.530331 1.598285 1.521385 1.442293 1.512909 1.386948 1.508232 1.419500 1.041918 1.275671 1.379053 1.263917 1.349724 1.056006 1.218783 1.059204 1.271681 1.155418 1.123533 1.257165 1.193681 1.279461 1.048179 1.205819 1.322725 1.437998 1.293882 1.041683 1.558125 1.662156 1.253996 1.384989 1.364802 1.314825 1.578703 1.534358 1.131696 1.350963 1.367137 1.450215 1.709206 1.632018 1.360981 1.452139 1.459360 1.774728 1.513387 1.174585 1.525380 1.307991 1.167590 1.376290 1.328129 1.146288 1.258031 1.111611 1.188214 1.143433 1.173961 1.165611 1.164994 1.184366 1.285194 1.398152 1.291365 1.295516 1.193409 1.315058 1.035673 1.202606 1.077031 1.375525 1.172488 1.504738 1.297565 1.286263 1.255930 1.457925 1.143752 1.381065 1.237824 1.404699 1.224581 1.372736 1.253410 1.377259 1.386140 1.350402 1.421997 1.730564 1.532861 1.577737 1.549976 1.356484 1.173710 1.728138 1.586946 1.768201 1.821285 1.761688 1.855112 1.908093 1.748004 1.800253 1.883641 1.713405 2.096272 1.919339 1.877349 1.871340 1.910972 1.957870 1.822701 2.219334 2.020984 2.079006 2.065269 2.178046 2.051274 2.105511 2.106187 1.947791 1.887145 1.839840 1.933905 2.026428 2.268299 2.190363 1.892786 1.933999 2.149831 2.485630 2.225483 2.096560 2.833479 2.437468 2.911649 2.659767 2.320981 1.910287 2.287917 2.057407 2.568282 2.372364 2.351473 2.296741 2.348050 2.361845 2.582050 2.468111 2.922632 2.908526 2.820179 2.928643 2.931677 2.991721 2.928163 3.148819 2.900237 2.867341 2.861288 2.818842 2.727418 3.022851 2.915206 2.853514 2.639631 2.705148 2.799944 2.674397 2.635287 2.707774 2.687220 2.766198 2.833580 2.557531 2.987742 2.712095 2.739005 2.603611 2.613339 2.699875 2.678899 2.705570 2.807744 2.754217 2.871318 3.029347 3.078223 3.710301 5.058787 57.409822 57.409681 57.409983 57.412316 57.406353 57.405261 57.409181 57.397276 57.406898 57.399977 57.395298 57.384541 57.385373 57.393588 57.389614 57.399513 57.382016 57.385241 80.067691 105.845459 8.230226039311D+02 PT10404.700S 2017-12-19T15:44:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N 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 H H -0.404246 -0.050533 -0.177851 0.449170 -0.569358 0.032031 -0.697398 -0.694532 0.056154 0.399829 -0.545431 -0.834884 -0.613523 -0.227350 0.491606 -0.393070 -0.441888 -0.228615 -0.221501 -0.247938 0.132063 0.255208 0.222231 0.217658 0.232884 0.234104 0.216889 0.223192 0.261260 0.234138 0.232040 0.243723 0.216097 0.240322 0.245596 0.329442 0.248085 0.241429 0.230780 0.229293 0.232895 0.00000 -9.92262 -9.91893 -9.91445 -9.90964 -9.90786 -9.90723 -9.90660 -9.90633 -9.90494 -9.90400 -9.89670 -9.89436 -9.88875 -9.88870 -9.88816 -0.96308 -0.85047 -0.77967 -0.77176 -0.73389 -0.71036 -0.68370 -0.67442 -0.66964 -0.63515 -0.61871 -0.61593 -0.56113 -0.55627 -0.54613 -0.52923 -0.52074 -0.49813 -0.47493 -0.46131 -0.45307 -0.43108 -0.41350 -0.40650 -0.39199 -0.39097 -0.38390 -0.38060 -0.37394 -0.37190 -0.36880 -0.36230 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78591 -13.99696 -9.95920 -9.94256 -9.92717 -9.92262 -9.91893 -9.91445 -9.90964 -9.90786 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85943 0.94864 0.89847 0.98089 1.16548 1.30692 0.20005 0.39716 0.52346 1.15972 0.83037 0.88112 0.74549 0.92196 0.97190 1.03854 -0.04538 0.26909 0.27479 1.17433 0.81409 0.72106 0.61036 0.87518 0.87258 0.86359 0.12809 0.09144 0.05305 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0.90374 0.82454 0.88363 0.17547 0.14714 0.15996 1.17440 0.81407 0.75246 0.55255 0.88555 0.83607 0.88738 0.09102 0.22250 0.21470 1.17442 0.81415 0.75621 0.52098 0.88281 0.82905 0.89058 0.00713 0.19006 0.15780 1.17442 0.81416 0.75637 0.51648 0.89792 0.82084 0.88289 0.13705 0.12259 0.09422 1.17442 0.81418 0.75521 0.53369 0.89862 0.83152 0.87212 0.12991 0.18637 0.04824 0.52177 0.32304 0.51414 0.23339 0.51094 0.26705 0.51102 0.27677 0.51062 0.26155 0.51049 0.26067 0.51102 0.27753 0.51086 0.26698 0.51204 0.23696 0.51123 0.25511 0.50888 0.26171 0.50918 0.23732 0.50971 0.27968 0.50691 0.25215 0.51523 0.25430 0.48485 0.17712 0.51436 0.23568 0.51644 0.25222 0.51601 0.25715 0.51613 0.25830 0.51586 0.25542 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N 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 H H -0.412812 -0.047589 -0.203777 0.477740 -0.557076 -0.003288 -0.683241 -0.680694 0.034986 0.379890 -0.514409 -0.828081 -0.605876 -0.213722 0.481024 -0.390197 -0.430695 -0.223182 -0.216936 -0.244270 0.155186 0.252475 0.222010 0.212206 0.227827 0.228838 0.211457 0.222156 0.250999 0.233656 0.229410 0.253497 0.210614 0.240937 0.230474 0.338029 0.249960 0.231346 0.226838 0.225572 0.228721 0.00000 7.80535807e-02 -3.29246554e-01 -2.83529009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1984 -0.8369 -0.7207 1.1221 -99.4706 -120.7840 -118.5455 -10.0393 5.3174 4.1054 13.4628 -7.8506 -5.6121 -10.0393 5.3174 4.1054 40.3919 11.5859 13.0931 -25.0732 -1.2261 -3.4928 -27.8217 6.0853 5.0550 -15.1425 -9227.7269 -1395.9341 -592.8477 -205.9777 170.9924 51.2292 36.9707 11.4163 56.3999 -2046.9724 -1799.2694 -333.7814 116.5106 16.0352 25.4639 0 -827.357643 7.573E-9 1.302E-5 10.0092263,-5.836749,-4.1724773,-7.4639413,3.9533607,3.0522935 C01 [X(C18H21N1O1)] 0.0780536 -0.3292466 -0.283529 @ 0.000002072 0.000039813 -0.000006974 0.000050780 0.000023545 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0.000002918 -0.000004491 0.000011611 -0.000002658 -0.000004432 0.000005962 0.000002080 0.000003488 0.000009832 0.000002746 0.000005087 0.000010560 -0.000001270 -0.000007542 -0.000004811 -0.000006189 -0.000004596 -0.000003404 -0.000004034 0.000006792 0.000008882 0.000023107 -0.000014802 0.000015985 -0.000002825 -0.000005146 -0.000003972 0.000001457 0.000009994 -0.000002073 -0.000001789 -0.000007847 -0.000000685 0.000003694 0.000004645 -0.000000641 0.000003406 -0.000003027 0.000005365 246.19869999999986 AuxInfo=1/0/N:7,8,12,20,18,19,16,17,13,14,11,5,3,10,15,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;s13;s15;s15;s16;s17;s18s19;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s13;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000233476 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:7,8,12,20,18,19,16,17,13,14,11,5,3,10,15,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;s13;s15;s15;s16;s17;s18s19;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s13;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1959.inp" -scrdir="/scratch/" chk=000233476-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 000233476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 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 1 1 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 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 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000048 0.074477 0.027006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.023387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.0926440671 242 564 242 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:7,8,12,20,18,19,16,17,13,14,11,5,3,10,15,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;s13;s15;s15;s16;s17;s18s19;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s13;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.663015 0.000000 3.039869 4.954622 0.000000 2.499010 3.738462 1.533351 0.000000 3.740530 2.406990 2.556492 1.410997 0.000000 1.410798 4.253838 2.598033 1.424300 2.413209 0.000000 4.123042 5.326419 1.551974 2.551940 3.151579 3.662881 0.000000 4.112300 5.313327 1.552258 2.551444 3.139221 3.654111 2.561375 0.000000 4.236716 1.429811 3.883825 2.489278 1.417996 2.829783 4.467000 4.469730 0.000000 3.710216 2.544186 4.429170 2.896169 2.462666 2.471740 5.202906 5.187391 1.435918 0.000000 2.386131 3.787197 3.890476 2.467577 2.783726 1.411813 4.841926 4.815761 2.435783 1.411890 0.000000 4.903217 3.104209 5.948507 4.415565 3.884953 3.844092 6.696308 6.651643 2.607133 1.521645 2.524643 0.000000 7.995953 2.454270 7.297080 6.143743 4.796459 6.602938 7.419610 7.612064 3.799289 4.552164 5.931884 4.386125 0.000000 6.519639 1.302693 6.062714 4.798827 3.538284 5.141501 6.280910 6.554542 2.403406 3.091774 4.449411 3.121631 1.517320 0.000000 8.770474 3.496921 8.449676 7.176478 5.896669 7.419978 8.732273 8.740249 4.708292 5.114244 6.524339 4.497424 1.530211 2.519239 0.000000 8.708351 3.763735 8.562756 7.256614 6.045931 7.401985 9.079385 8.703135 4.832753 5.083664 6.445008 4.347184 2.555708 3.158035 1.420032 0.000000 9.806770 4.721281 9.623537 8.327394 7.082711 8.491455 9.805527 10.022685 5.862001 6.134254 7.519154 5.341001 2.569765 3.566330 1.417062 2.440364 0.000000 9.683890 5.100424 9.801951 8.448521 7.312633 8.447612 10.394873 9.937709 6.047627 6.075637 7.373135 5.087123 3.859291 4.457134 2.461309 1.412005 2.821084 0.000000 10.683868 5.845386 10.743530 9.386460 8.193053 9.418485 11.037167 11.114702 6.899998 6.979741 8.329580 5.959292 3.871109 4.757042 2.461829 2.822235 1.414707 2.443977 0.000000 10.631135 6.007135 10.828018 9.444485 8.297722 9.402445 11.308040 11.080522 6.983886 6.957802 8.267527 5.850493 4.379009 5.123750 2.848897 2.450895 2.450629 1.415328 1.413302 0.000000 2.560951 5.865814 1.114000 2.176741 3.465532 2.683914 2.149420 2.149518 4.665097 4.931159 4.091895 6.413861 8.246037 6.938350 9.335630 9.401171 10.486576 10.584732 11.561805 11.610415 0.000000 4.659559 2.542668 2.761966 2.176725 1.095450 3.418274 3.033144 3.000570 2.146327 3.435111 3.878093 4.747264 4.699979 3.694418 5.952522 6.182523 7.165586 7.524683 8.354105 8.514977 3.834055 0.000000 4.866274 4.769231 2.200452 2.833184 2.904466 4.124478 1.105158 2.839405 4.178346 5.167537 5.108466 6.607186 6.683063 5.689050 8.070302 8.497150 9.137353 9.857702 10.417185 10.745126 3.083359 2.450344 0.000000 4.804379 6.351329 2.201197 3.512577 4.176222 4.566269 1.105936 2.792503 5.531569 6.269066 5.830972 7.773398 8.409291 7.329363 9.751135 10.089166 10.836867 11.415733 12.084151 12.352202 2.478517 3.949129 1.787495 0.000000 3.962551 5.509927 2.207176 2.799247 3.459640 3.603916 1.104664 3.528510 4.579371 5.134848 4.699056 6.566818 7.518307 6.303469 8.809705 9.252964 9.776322 10.542360 11.006464 11.358931 2.511890 3.554627 1.784253 1.794071 0.000000 3.942443 5.490293 2.206898 2.798897 3.441803 3.588625 3.528031 1.104564 4.585561 5.109118 4.653319 6.489988 7.842922 6.765516 8.825493 8.614247 10.148453 9.760922 11.141419 10.970673 2.510349 3.508733 3.859452 3.803430 4.383786 0.000000 4.796320 6.339369 2.201233 3.512147 4.166161 4.559802 2.791095 1.105928 5.533221 6.256148 5.809681 7.734899 8.578661 7.564624 9.757270 9.750493 11.033083 10.999609 12.154257 12.143144 2.479437 3.922772 3.168275 2.565441 3.803299 1.794381 0.000000 4.855910 4.752843 2.201229 2.832055 2.889636 4.115289 2.841490 1.105092 4.180141 5.149733 5.081170 6.558278 6.904195 6.001365 8.078044 8.074463 9.378730 9.351254 10.501450 10.493347 3.083822 2.407891 2.673112 3.172890 3.860974 1.783885 1.787357 0.000000 2.545377 4.706233 4.748289 3.440991 3.878028 2.152102 5.731992 5.689338 3.438805 2.178056 1.095225 2.720284 6.682146 5.219125 7.097507 6.939326 7.995865 7.709052 8.672980 8.545205 4.749931 4.972358 6.099983 6.672944 5.497307 5.421172 6.637022 6.056673 0.000000 4.847838 4.099760 6.370017 4.866256 4.584894 4.030516 7.277215 7.050106 3.455830 2.166025 2.638810 1.103837 5.402809 4.199906 5.350141 4.997682 6.141892 5.521613 6.575515 6.297102 6.682116 5.526659 7.319877 8.318425 7.143003 6.742989 8.120444 7.082396 2.416892 0.000000 5.386814 3.514206 6.480891 4.966417 4.430203 4.384677 7.031520 7.346572 3.154717 2.192620 3.092257 1.106802 4.389192 3.172033 4.469248 4.590538 5.060585 5.274989 5.688390 5.788335 6.935222 5.257116 6.919182 8.128149 6.748584 7.301710 8.402619 7.251131 3.187147 1.777883 0.000000 5.760700 2.810713 6.453602 4.950463 4.170112 4.606471 7.198206 6.958508 2.799463 2.191358 3.397094 1.104191 3.712427 2.705649 3.614570 3.287256 4.550927 4.028282 5.112875 4.892146 7.037742 4.857367 6.971251 8.269125 7.187357 6.772941 8.060756 6.710810 3.704867 1.787472 1.777519 0.000000 8.538558 3.179767 7.729750 6.653478 5.328198 7.163458 7.638644 8.145226 4.441809 5.222738 6.553576 5.100928 1.107676 2.152817 2.165050 3.456032 2.642958 4.623535 4.053761 4.866048 8.689690 5.156473 6.843054 8.604344 7.648367 8.498216 9.056529 7.426861 7.309789 6.156148 4.905534 4.562400 0.000000 8.178957 2.520574 7.144174 6.129415 4.727850 6.768685 7.281996 7.245445 3.950310 4.925686 6.258565 4.972254 1.104816 2.129233 2.185824 2.828883 3.340301 4.180802 4.545912 4.886122 8.155179 4.425808 6.471636 8.202417 7.536109 7.477947 8.168520 6.427828 7.098562 5.956402 5.169251 4.251509 1.791712 0.000000 6.399098 2.124385 6.347102 5.000955 3.928721 5.103227 6.526912 7.057947 2.706627 2.958731 4.254074 2.734183 2.236622 1.109003 2.887170 3.615492 3.594294 4.723708 4.708201 5.187727 7.115884 4.292431 6.046768 7.610965 6.365310 7.272563 8.071041 6.638880 4.876378 3.814980 2.421095 2.568258 2.559976 3.106059 0.000000 0.989976 6.115621 2.552015 2.558987 3.947421 1.986734 3.610358 3.608738 4.725683 4.448167 3.230333 5.750755 8.499590 7.057804 9.385095 9.357965 10.461488 10.398863 11.403756 11.378683 1.789277 4.704937 4.493924 4.115425 3.535192 3.530857 4.115318 4.492085 3.520048 5.769994 6.241236 6.553544 9.006728 8.593713 7.021603 0.000000 8.078362 3.270028 7.827035 6.571777 5.382817 6.776241 8.451783 7.840355 4.270099 4.611169 5.918471 4.092783 2.746773 3.058854 2.178137 1.097190 3.434031 2.178860 3.919424 3.444751 8.665234 5.500473 7.898641 9.428795 8.724527 7.687863 8.883030 7.209260 6.476860 4.710893 4.582488 3.025486 3.807630 2.716037 3.720531 8.681962 0.000000 10.075768 5.018729 9.780821 8.540832 7.297281 8.763150 9.793737 10.271654 6.153592 6.502277 7.859604 5.824015 2.774341 3.778338 2.177365 3.435710 1.097218 3.918288 2.178793 3.442766 10.657283 7.325258 9.085987 10.808982 9.691617 10.506473 11.243482 9.619771 8.371548 6.701244 5.395408 5.177318 2.388003 3.607310 3.688930 10.694538 4.341353 0.000000 9.854050 5.631897 10.082173 8.741190 7.681386 8.679203 10.812000 10.114903 6.456808 6.395813 7.601814 5.397878 4.731049 5.187627 3.451454 2.176178 3.917136 1.096064 3.438281 2.180336 10.819729 7.931169 10.330024 11.812404 11.019003 9.823103 11.176123 9.563275 7.871382 5.654223 5.742957 4.332467 5.589029 4.918440 5.499333 10.577022 2.506365 5.014339 0.000000 11.545445 6.797257 11.662820 10.301982 9.124548 10.303012 11.888780 12.097349 7.829303 7.866464 9.191191 6.801473 4.746880 5.640131 3.451225 3.918245 2.178510 3.439071 1.096022 2.179283 12.470574 9.289745 11.262617 12.939338 11.796874 12.156557 13.130686 11.490640 9.488127 7.391541 6.405507 6.032747 4.736044 5.462975 5.474298 12.280355 5.015432 2.505077 4.346680 0.000000 11.456578 7.041999 11.799031 10.393966 9.289427 10.274995 12.331324 12.039541 7.958727 7.830024 9.089132 6.629671 5.474787 6.183649 3.944682 3.444387 3.444729 2.183016 2.181186 1.095786 12.548657 9.544230 11.796053 13.380032 12.374978 11.875238 13.110463 11.475629 9.277793 6.945329 6.561247 5.696307 5.941829 5.961383 6.195969 12.236927 4.350563 4.348721 2.514374 2.513560 0.000000 C18H21NO 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 0 246.19869999999986 AuxInfo=1/0/N:7,8,12,20,18,19,16,17,13,14,11,5,3,10,15,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;s13;s15;s15;s16;s17;s18s19;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s13;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8156860 0.1275001 0.1183976 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= 13203 NPrTT= 66913 LenC2= 11130 LenP2D= 35020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.57D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -827.000149125288 -827.120477925207 -0.120328799919 -827.335129780858 -0.214651855651 -827.339984395117 -0.004854614258 -827.355867504401 -0.015883109284 -827.357535893419 -0.001668389018 -827.357600906762 -0.000065013343 -827.357610676792 -0.000009770031 -827.357643163166 -0.000032486374 -827.357643259368 -0.000000096202 -827.357643775480 -0.000000516112 -827.357644048902 -0.000000273422 -827.357644072529 -0.000000023626 -827.357644072933 -0.000000000404 -827.357644073052 -0.000000000119 -827.357644073086 -0.000000000034 -827.357644073087 -0.000000000001 -827.357644073 17 8.230225724919e+02 -4.731300868986e+03 1.676828008354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469326. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.29D+02 1.34D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.38D+02 1.96D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.32D-01 4.11D-02. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 8.65D-05 7.97D-04. 70 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.60D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.54D-12 7.68D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.58D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 569 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.840 -10.401 182.831 16.006 8.482 147.416 526.038 -3.223 356.832 47.033 20.355 275.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3302.700S 2017-12-19T15:58:49.000+01:00 -18.78591 -13.99696 -9.95921 -9.94256 -9.92717 -9.92262 -9.91894 -9.91445 -9.90964 -9.90786 -9.90723 -9.90660 -9.90633 -9.90494 -9.90400 -9.89670 -9.89436 -9.88874 -9.88870 -9.88816 -0.96308 -0.85047 -0.77967 -0.77176 -0.73389 -0.71036 -0.68369 -0.67443 -0.66964 -0.63515 -0.61871 -0.61592 -0.56113 -0.55627 -0.54613 -0.52923 -0.52074 -0.49812 -0.47493 -0.46131 -0.45306 -0.43108 -0.41350 -0.40650 -0.39198 -0.39097 -0.38390 -0.38060 -0.37394 -0.37190 -0.36880 -0.36230 -0.36077 -0.34343 -0.34000 -0.33530 -0.33232 -0.32699 -0.31735 -0.31338 -0.30520 -0.30444 -0.30002 -0.29699 -0.29204 -0.28336 -0.25803 -0.22690 -0.22440 -0.21154 -0.20909 -0.17172 -0.06244 -0.04056 -0.03263 -0.03168 0.00185 0.02546 0.08391 0.09038 0.09540 0.09656 0.10133 0.10733 0.11051 0.11277 0.12080 0.12290 0.12893 0.13538 0.13882 0.14564 0.14668 0.14877 0.15835 0.16263 0.16627 0.17374 0.17522 0.17815 0.18442 0.18518 0.18762 0.18997 0.19630 0.21021 0.21551 0.22001 0.22977 0.23116 0.23736 0.24426 0.25196 0.26521 0.26970 0.27443 0.27949 0.28302 0.28780 0.29915 0.30214 0.30604 0.31241 0.31758 0.32878 0.33058 0.34249 0.34462 0.34975 0.35555 0.36157 0.36658 0.37081 0.37353 0.37682 0.38242 0.38747 0.39159 0.39976 0.40149 0.40466 0.40604 0.41947 0.42379 0.42797 0.43034 0.43695 0.44476 0.44835 0.45057 0.46039 0.46679 0.48523 0.49403 0.49592 0.49927 0.51692 0.51842 0.54361 0.54780 0.56145 0.57912 0.58989 0.59743 0.60735 0.61816 0.62695 0.63056 0.64482 0.65716 0.66949 0.68457 0.71110 0.71718 0.73741 0.74718 0.75193 0.76021 0.79682 0.82010 0.85246 0.88415 0.89486 0.90654 0.91378 0.91948 0.93391 0.93919 0.94954 0.96153 0.97163 0.98092 0.99397 1.01074 1.03417 1.03933 1.06758 1.07610 1.09061 1.09414 1.10808 1.11586 1.12541 1.13106 1.13619 1.14393 1.16053 1.18549 1.20482 1.20622 1.22182 1.23562 1.25130 1.30440 1.32822 1.34467 1.35088 1.36893 1.43483 1.49143 1.50848 1.73816 22.29757 22.32810 22.50919 22.54309 22.55232 22.55469 22.56703 22.61902 22.62907 22.63656 22.64761 22.66557 22.67274 22.67598 22.70288 22.72598 22.77509 22.81249 31.55100 41.52877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N 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 H H -0.412813 -0.047659 -0.203569 0.477439 -0.556887 -0.003234 -0.683301 -0.680697 0.035055 0.379950 -0.514475 -0.828029 -0.605744 -0.213802 0.480855 -0.390108 -0.430688 -0.223177 -0.216911 -0.244240 0.155161 0.252438 0.222003 0.212211 0.227837 0.228826 0.211454 0.222131 0.251013 0.233645 0.229390 0.253496 0.210618 0.240906 0.230490 0.338030 0.249953 0.231350 0.226837 0.225552 0.228694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C C C C C C C C C C -0.074782 -0.047659 -0.048408 0.477439 -0.304450 -0.003234 -0.021251 -0.018285 0.035055 0.379950 -0.263462 -0.111498 -0.154220 0.016688 0.480855 -0.140154 -0.199338 0.003660 0.008641 -0.015546 0.00000 8.43697260e-02 -3.01209208e-01 -3.11442098e-01 3.20839737e+02 -1.04005438e+01 1.82831054e+02 1.60063934e+01 8.48245204e+00 1.47415949e+02 -5.9576 -1.8324 0.0003 0.0005 0.0008 8.5438 17.8761 21.7158 24.8945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6932 21.3647 24.8149 35.6892 63.2124 77.7375 100.6636 156.2793 182.8168 186.5117 207.8311 210.8866 216.3015 240.7001 254.7729 263.3898 279.8321 314.0516 339.7545 358.2327 359.3337 394.8551 404.5507 421.4869 440.5656 481.4214 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