Gaussian 09 GINC-KIMIK2028 CBGUSER 000143420 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.22469999999987 0 1 AuxInfo=1/0/N:14,13,21,20,17,10,19,9,18,12,16,2,5,3,4,1,7,15,6,8,11/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3/rA:41CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s6;s7;s8;s8;s9;s10s13;s11;s11;s12;s15s17;s15;s16;s19s20;s1;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7187.inp" -scrdir="/scratch/" chk=000143420.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000143420 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 4 22 5 23 24 6 25 26 8 27 28 7 29 30 7 9 10 11 12 13 31 14 32 15 16 17 33 14 34 35 18 19 20 36 18 37 38 21 39 21 40 41 1.5313 1.536 1.527 1.0999 1.528 1.0981 1.0965 1.5091 1.0958 1.0977 1.504 1.0953 1.0995 1.5075 1.0966 1.0973 1.4065 1.4033 1.4033 1.4009 1.3922 1.3944 1.0874 1.3944 1.0874 1.4152 1.4044 1.3916 1.0867 1.3917 1.086 1.0861 1.4043 1.4045 1.3952 1.0854 1.3952 1.0861 1.0881 1.3952 1.0881 1.3917 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 23 1 1 1 6 6 25 1 1 1 8 8 27 2 2 2 7 7 29 3 3 7 5 5 6 4 4 11 6 6 13 7 7 14 8 8 15 8 8 17 9 9 14 10 10 13 11 11 18 11 11 20 12 12 18 15 15 17 15 15 21 16 16 21 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 22 4 22 22 5 23 24 23 24 24 6 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 7 9 9 6 10 10 11 12 12 13 31 31 14 32 32 15 16 16 17 33 33 14 34 34 13 35 35 18 19 19 20 36 36 18 37 37 17 38 38 21 39 39 21 40 40 20 41 41 109.7392 110.9699 107.2369 110.6462 108.5638 109.5928 110.5397 109.7749 110.781 109.753 108.9655 106.9537 113.4331 109.4403 110.3618 108.0134 107.5575 107.8554 111.6208 111.7031 110.1271 110.7619 109.4056 102.8673 113.3319 108.645 109.2556 109.8685 108.0427 107.5379 121.5716 118.9919 119.3794 121.5066 119.0374 119.3984 121.8046 117.0594 121.136 120.6503 120.233 119.1166 120.6464 120.2139 119.1397 119.055 121.6698 119.2752 119.8109 121.3026 118.8838 119.956 119.9956 120.0484 119.9492 120.0016 120.0493 119.2726 119.2765 121.4509 120.6729 122.8158 116.5015 120.0458 120.0164 119.9377 120.6797 120.5408 118.7795 120.6829 120.5391 118.778 120.0618 119.9761 119.9615 120.0308 119.9572 120.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3 3 3 4 4 4 22 22 22 2 2 2 4 4 4 22 22 22 2 2 2 3 3 3 22 22 22 1 1 1 23 23 23 24 24 24 1 1 25 25 26 26 1 1 27 27 28 28 2 2 29 29 30 30 3 3 9 9 3 3 7 7 5 5 6 6 4 4 12 12 4 4 11 11 6 6 31 31 7 7 32 32 8 8 16 16 8 8 15 15 8 8 33 33 9 9 34 34 11 11 19 19 11 11 18 18 11 11 36 36 12 12 37 37 15 15 39 39 16 16 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 7 9 7 9 7 9 11 12 11 12 11 12 6 10 6 10 6 10 5 10 5 10 13 31 13 31 14 32 14 32 15 16 15 16 17 33 17 33 14 34 14 34 13 35 13 35 18 19 18 19 20 36 20 36 18 37 18 37 10 35 10 35 17 38 17 38 21 39 21 39 21 40 21 40 15 38 15 38 20 41 20 41 19 41 19 41 62.478 -58.7357 -176.6318 -174.9266 63.8596 -54.0365 -55.2625 -176.4763 65.6277 -47.2253 -167.915 73.5421 -170.0123 69.2979 -49.245 69.6858 -51.004 -169.5469 158.8526 34.2308 -79.4186 -79.0791 156.2991 42.6497 40.6063 -84.0155 162.3351 -47.5224 -169.9455 73.0063 73.7043 -48.7187 -165.7669 -169.4866 68.0904 -48.9578 18.6226 -164.1439 140.1145 -42.652 -103.7139 73.5196 -90.0412 89.9928 35.105 -144.8609 147.814 -32.152 18.4287 -164.3496 140.1698 -42.6084 -102.7848 74.4369 -3.8088 178.9792 178.9681 1.7562 -178.5622 1.4468 -1.267 178.7419 -178.5469 1.4678 -1.2656 178.7491 -179.9609 0.0441 0.0036 -179.9913 179.9602 0.5693 -0.006 -179.3969 0.2534 -179.7375 -179.7554 0.2537 0.2517 -179.7438 -179.7628 0.2416 0.0088 179.9961 -179.9962 -0.0088 179.9995 1.1855 0.0045 -178.8095 -0.0041 -179.862 179.4015 -0.4564 0.2609 -179.7435 -179.7482 0.2474 -0.019 179.967 179.994 -0.02 0.0093 179.9849 179.9963 -0.0281 -0.0005 -179.7268 178.8857 -0.8405 0.0168 -179.9695 179.8748 -0.1115 -0.0053 179.9248 -179.9813 -0.0512 0.0009 -179.9292 179.7271 -0.2029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 13861 NPrTT= 70626 LenC2= 12201 LenP2D= 39193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.92D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00482 0.00654 0.00852 0.01097 0.01298 0.01584 0.01623 0.01976 0.01999 0.02042 0.02066 0.02092 0.02094 0.02095 0.02100 0.02105 0.02108 0.02141 0.02163 0.02169 0.02170 0.02175 0.02177 0.02178 0.02185 0.02198 0.02427 0.02706 0.03060 0.03908 0.04076 0.04388 0.04807 0.04974 0.05377 0.05651 0.05792 0.06096 0.07942 0.08054 0.09463 0.09524 0.09598 0.09987 0.11779 0.13104 0.14412 0.15221 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16016 0.16054 0.17453 0.19580 0.21295 0.22000 0.22003 0.22088 0.22550 0.22663 0.23479 0.24015 0.24328 0.24597 0.24923 0.25835 0.28110 0.28269 0.28840 0.30225 0.30928 0.31468 0.32891 0.33722 0.33859 0.33882 0.33953 0.33992 0.34071 0.34087 0.34180 0.34572 0.35036 0.35045 0.35113 0.35146 0.35217 0.35259 0.35267 0.35271 0.35276 0.35400 0.35499 0.39090 0.40127 0.41571 0.41618 0.42383 0.43678 0.43788 0.44639 0.45708 0.45790 0.45924 0.45932 0.46074 0.46140 0.46789 0.46894 0.49823 RFO step: Lambda=-4.02215136D-08. 1 2 3 0.00228079 0.00000239 0.00000000 0.00000149 0.00000010 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 R43 R44 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.92429 2.92259 2.94527 2.09795 2.91603 2.09697 2.09390 2.88658 2.09023 2.10216 2.87677 2.09453 2.09344 2.88526 2.09234 2.09871 2.68982 2.68095 2.68035 2.73742 2.64989 2.66555 2.07441 2.66542 2.07467 2.74409 2.71551 2.70060 2.07279 2.67364 2.07086 2.07098 2.70967 2.71126 2.64021 2.06848 2.63517 2.07037 2.07220 2.63743 2.07269 2.70263 2.07065 2.07031 1.90570 1.93766 1.88381 1.95141 1.88916 1.89422 1.93447 1.90245 1.92474 1.91902 1.91400 1.86798 1.98556 1.92284 1.88866 1.91566 1.89778 1.84788 1.99946 1.88940 1.88422 1.92583 1.90418 1.85489 1.97304 1.92506 1.89868 1.91433 1.89772 1.85070 2.12212 2.08369 2.07713 2.11520 2.08815 2.07957 2.11771 2.09356 2.07187 2.12022 2.07504 2.08792 2.11940 2.07653 2.08725 2.08333 2.14077 2.05906 2.12796 2.07723 2.07800 2.08518 2.09784 2.10016 2.08483 2.09797 2.10039 2.08741 2.08458 2.11118 2.11760 2.08492 2.08063 2.09681 2.08560 2.10077 2.09890 2.07733 2.10695 2.11232 2.06980 2.10106 2.10186 2.09465 2.08668 2.09093 2.10153 2.09072 1.10123 -1.01316 -3.05905 -3.02266 1.14613 -0.89975 -0.94867 -3.06306 1.17424 -0.82248 -2.98197 1.28852 -2.97363 1.15007 -0.86262 1.22404 -0.93544 -2.94814 3.04791 0.89092 -1.11019 -1.10233 3.02387 1.02276 0.98020 -1.17679 3.10529 -0.84195 -2.99227 1.26792 1.26264 -0.88768 -2.91068 -2.97114 1.16172 -0.86127 0.31789 -2.84775 2.48127 -0.68438 -1.78800 1.32954 -1.34567 1.78457 0.79169 -2.36126 2.82337 -0.32958 0.32030 -2.84588 2.47655 -0.68963 -1.79011 1.32689 -0.05642 3.10964 3.10914 -0.00799 -3.11166 0.03083 0.00650 -3.13419 -3.11349 0.02780 0.00402 -3.13788 3.11661 -0.03303 -0.01376 3.11978 -3.11680 0.02606 0.01373 -3.12660 -0.00081 -3.14102 3.13988 -0.00033 0.00169 -3.14012 -3.13959 0.00178 0.00441 3.14038 -3.12950 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0.00026 0.00022 0.00014 -0.00018 -0.00016 -0.00006 -0.00005 0.00004 0.00003 0.00001 -0.00001 -0.00013 -0.00004 -0.00018 -0.00009 -0.00021 -0.00015 -0.00013 -0.00007 0.00005 0.00006 -0.00003 -0.00002 -0.00012 -0.00018 -0.00014 -0.00020 0.00012 0.00004 0.00014 0.00005 0.00003 -0.00007 -0.00003 -0.00013 0.00011 0.00008 0.00017 0.00014 0.00010 0.00021 0.00010 0.00020 0.00013 0.00024 0.00019 0.00030 -0.00004 0.00006 -0.00001 0.00009 -0.00007 -0.00017 -0.00017 -0.00027 2.92434 2.92250 2.94530 2.09798 2.91598 2.09698 2.09391 2.88667 2.09028 2.10215 2.87688 2.09454 2.09346 2.88526 2.09237 2.09871 2.68981 2.68098 2.68037 2.73741 2.64992 2.66554 2.07442 2.66542 2.07468 2.74424 2.71551 2.70057 2.07280 2.67368 2.07086 2.07099 2.70968 2.71124 2.64022 2.06851 2.63518 2.07038 2.07222 2.63744 2.07271 2.70263 2.07066 2.07032 1.90580 1.93754 1.88387 1.95153 1.88902 1.89419 1.93445 1.90238 1.92478 1.91895 1.91408 1.86802 1.98562 1.92275 1.88889 1.91556 1.89782 1.84773 1.99976 1.88930 1.88414 1.92585 1.90389 1.85504 1.97285 1.92515 1.89871 1.91431 1.89787 1.85066 2.12230 2.08349 2.07714 2.11512 2.08827 2.07955 2.11790 2.09337 2.07186 2.12024 2.07501 2.08794 2.11943 2.07650 2.08725 2.08329 2.14084 2.05903 2.12802 2.07708 2.07808 2.08516 2.09785 2.10018 2.08483 2.09795 2.10040 2.08741 2.08454 2.11123 2.11764 2.08482 2.08068 2.09677 2.08566 2.10075 2.09893 2.07729 2.10696 2.11237 2.06975 2.10106 2.10185 2.09460 2.08674 2.09092 2.10148 2.09077 1.10132 -1.01293 -3.05885 -3.02244 1.14650 -0.89942 -0.94851 -3.06276 1.17451 -0.82155 -2.98087 1.28972 -2.97269 1.15117 -0.86143 1.22503 -0.93429 -2.94689 3.05083 0.89369 -1.10750 -1.09929 3.02675 1.02556 0.98313 -1.17402 3.10798 -0.84268 -2.99290 1.26728 1.26176 -0.88846 -2.91146 -2.97196 1.16100 -0.86201 0.31670 -2.84896 2.47992 -0.68574 -1.78956 1.32797 -1.34641 1.78394 0.79105 -2.36178 2.82275 -0.33009 0.32077 -2.84510 2.47698 -0.68889 -1.78966 1.32765 -0.05593 3.10983 3.10964 -0.00779 -3.11186 0.03067 0.00630 -3.13436 -3.11383 0.02751 0.00398 -3.13786 3.11695 -0.03278 -0.01354 3.11992 -3.11697 0.02589 0.01367 -3.12664 -0.00077 -3.14099 3.13988 -0.00034 0.00156 -3.14016 -3.13977 0.00169 0.00420 3.14023 -3.12964 0.00639 -3.13658 -0.00474 -0.00301 3.12882 -0.00407 3.13993 3.13625 -0.00294 -0.00318 3.13854 3.13704 -0.00442 0.00550 -3.14126 -3.13044 0.00599 -0.00334 3.14091 3.13260 -0.00632 -0.00353 3.13700 -3.13539 0.00515 -0.00575 3.14110 3.13342 -0.00292 -0.00324 -3.14118 3.13564 -0.00230 0.00673 -3.13848 -3.13381 0.00416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.008696 0.002281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.346230e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 4 22 5 23 24 6 25 26 8 27 28 7 29 30 7 9 10 11 12 13 31 14 32 15 16 17 33 14 34 35 18 19 20 36 18 37 38 21 39 21 40 41 1.5475 1.5466 1.5586 1.1102 1.5431 1.1097 1.108 1.5275 1.1061 1.1124 1.5223 1.1084 1.1078 1.5268 1.1072 1.1106 1.4234 1.4187 1.4184 1.4486 1.4023 1.4105 1.0977 1.4105 1.0979 1.4521 1.437 1.4291 1.0969 1.4148 1.0959 1.0959 1.4339 1.4347 1.3971 1.0946 1.3945 1.0956 1.0966 1.3957 1.0968 1.4302 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 23 1 1 1 6 6 25 1 1 1 8 8 27 2 2 2 7 7 29 3 3 7 5 5 6 4 4 11 6 6 13 7 7 14 8 8 15 8 8 17 9 9 14 10 10 13 11 11 18 11 11 20 12 12 18 15 15 17 15 15 21 16 16 21 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 22 4 22 22 5 23 24 23 24 24 6 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 7 9 9 6 10 10 11 12 12 13 31 31 14 32 32 15 16 16 17 33 33 14 34 34 13 35 35 18 19 19 20 36 36 18 37 37 17 38 38 21 39 39 21 40 40 20 41 41 109.1887 111.0199 107.9343 111.8076 108.2407 108.5306 110.8369 109.0023 110.2792 109.9518 109.6643 107.0274 113.764 110.1709 108.212 109.7593 108.7346 105.8758 114.5604 108.2545 107.958 110.3418 109.1016 106.2774 113.0468 110.2979 108.7865 109.6833 108.7311 106.0371 121.5888 119.3864 119.0107 121.1923 119.6422 119.1508 121.3356 119.952 118.7093 121.4799 118.891 119.6291 121.433 118.9764 119.5906 119.3661 122.6571 117.9752 121.9229 119.0164 119.0607 119.4721 120.1976 120.3303 119.452 120.2048 120.3433 119.5998 119.4377 120.9617 121.3295 119.457 119.2112 120.1384 119.4962 120.3652 120.258 119.022 120.7194 121.0272 118.591 120.3816 120.4276 120.0145 119.5579 119.8012 120.4091 119.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3 3 3 4 4 4 22 22 22 2 2 2 4 4 4 22 22 22 2 2 2 3 3 3 22 22 22 1 1 1 23 23 23 24 24 24 1 1 25 25 26 26 1 1 27 27 28 28 2 2 29 29 30 30 3 3 9 9 3 3 7 7 5 5 6 6 4 4 12 12 4 4 11 11 6 6 31 31 7 7 32 32 8 8 16 16 8 8 15 15 8 8 33 33 9 9 34 34 11 11 19 19 11 11 18 18 11 11 36 36 12 12 37 37 15 15 39 39 16 16 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 7 9 7 9 7 9 11 12 11 12 11 12 6 10 6 10 6 10 5 10 5 10 13 31 13 31 14 32 14 32 15 16 15 16 17 33 17 33 14 34 14 34 13 35 13 35 18 19 18 19 20 36 20 36 18 37 18 37 10 35 10 35 17 38 17 38 21 39 21 39 21 40 21 40 15 38 15 38 20 41 20 41 19 41 19 63.096 -58.05 -175.2706 -173.1854 65.6686 -51.552 -54.3547 -175.5007 67.2787 -47.1247 -170.854 73.8269 -170.3764 65.8943 -49.4248 70.1325 -53.5968 -168.9159 174.6323 51.0462 -63.6091 -63.159 173.2549 58.5996 56.1612 -67.4249 177.9197 -48.2402 -171.4447 72.6463 72.3439 -50.8606 -166.7696 -170.2339 66.5617 -49.3474 18.214 -163.1642 142.1663 -39.2119 -102.4448 76.177 -77.101 102.2483 45.3606 -135.2902 161.7673 -18.8834 18.3519 -163.0569 141.8958 -39.513 -102.566 76.0252 -3.2327 178.1692 178.1404 -0.4576 -178.2851 1.7665 0.3725 -179.5759 -178.3898 1.5928 0.2304 -179.7871 178.5687 -1.8928 -0.7885 178.7501 -178.5794 1.4929 0.7869 -179.1408 -0.0463 -179.967 179.9017 -0.019 0.0969 -179.9157 -179.8855 0.1019 0.2528 179.9304 -179.3073 0.3703 -179.7154 -0.2751 -0.1708 179.2695 -0.2261 179.9149 179.7016 -0.1574 -0.1896 179.8231 179.7311 -0.2563 0.3131 -179.9767 -179.3595 0.3507 -0.1979 179.9566 179.4752 -0.3703 -0.2083 179.7251 -179.6499 0.2835 -0.337 179.9577 179.5207 -0.1845 -0.1832 -179.9802 179.6596 -0.1374 0.3896 -179.8122 -179.544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.22469999999987 AuxInfo=1/0/N:14,13,21,20,17,10,19,9,18,12,16,2,5,3,4,1,7,15,6,8,11/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3/rA:41CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s6;s7;s8;s8;s9;s10s13;s11;s11;s12;s15s17;s15;s16;s19s20;s1;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531308 0.000000 1.536012 2.508592 0.000000 1.527048 2.520017 2.518984 0.000000 2.514309 1.528041 2.985675 3.870142 0.000000 2.545612 2.885138 1.509051 3.874203 2.543079 0.000000 2.894788 2.536199 2.545214 4.368711 1.507544 1.406530 0.000000 2.507256 3.826424 3.184103 1.503992 4.980402 4.589991 5.298303 0.000000 3.828979 4.279306 2.509817 5.024876 3.821078 1.403278 2.425722 5.530823 0.000000 4.288657 3.820287 3.823160 5.771514 2.509066 2.425934 1.403251 6.660844 2.784045 0.000000 3.362009 4.534187 4.293925 2.538795 5.586147 5.547864 6.081077 1.400935 6.526979 7.396122 0.000000 3.292681 4.722514 3.335620 2.470863 5.778864 4.764444 5.768059 1.392176 5.399817 7.071757 2.432634 0.000000 4.964041 5.138779 3.800568 6.277769 4.311285 2.430767 2.804421 6.844800 1.394404 2.412148 7.764621 6.774482 0.000000 5.148331 4.954902 4.313046 6.590888 3.799461 2.804697 2.430666 7.330214 2.412261 1.394369 8.144094 7.504124 1.391653 0.000000 4.590963 5.871860 5.279149 3.824433 6.825385 6.505747 7.169779 2.427199 7.302239 8.429300 1.415245 2.808471 8.541904 9.044867 0.000000 3.570559 4.347387 4.847434 2.932082 5.349546 5.933594 6.149948 2.449662 7.080129 7.423905 1.404389 3.723718 8.207040 8.356720 2.432915 0.000000 4.522408 5.999115 4.516660 3.761521 6.965573 5.835487 6.888814 2.408518 6.300797 8.129402 2.808389 1.391597 7.639151 8.457935 2.432682 4.212707 0.000000 5.051621 6.482684 5.357011 4.285121 7.420295 6.616954 7.513401 2.782259 7.189179 8.748100 2.432800 2.413981 8.472686 9.175474 1.404293 3.712010 1.395185 0.000000 5.657723 6.806667 6.487266 4.971757 7.676457 7.613242 8.139506 3.707159 8.441413 9.345394 2.433006 4.212875 9.609099 10.017411 1.404476 2.788821 3.723884 2.450051 0.000000 4.871278 5.554244 6.140705 4.327196 6.408801 7.131025 7.261558 3.722219 8.247711 8.453929 2.432670 4.865247 9.311128 9.402094 2.808388 1.395170 5.060336 4.212610 2.413895 0.000000 5.774326 6.673824 6.854636 5.174106 7.496656 7.887250 8.180425 4.209550 8.864063 9.356845 2.808738 5.060667 9.958177 10.179832 2.432909 2.414231 4.865534 3.723907 1.395218 1.391675 0.000000 1.099864 2.133719 2.155159 2.160553 2.676950 2.860668 3.080705 2.613698 4.067528 4.361558 3.060092 3.507803 5.105564 5.224758 4.188934 3.140378 4.511206 4.789282 5.097866 4.285054 5.139126 0.000000 2.165287 1.098078 2.733385 2.793172 2.162137 3.137562 2.900442 4.246708 4.422482 4.102714 5.150358 4.982348 5.281061 5.151246 6.494435 5.076358 6.341418 6.987252 7.524124 6.347584 7.462247 3.050462 0.000000 2.176849 1.096498 3.471253 2.729933 2.150880 3.934238 3.460047 3.993376 5.336432 4.641774 4.429848 5.111760 6.160716 5.872894 5.819567 3.925569 6.335288 6.630836 6.593862 5.015636 6.258185 2.512232 1.763597 0.000000 2.163425 3.450214 1.095771 2.831101 3.889125 2.121473 3.334216 2.944326 2.664975 4.488854 4.011301 2.764870 4.021440 4.763487 4.746997 4.812407 3.738999 4.620985 5.988153 6.037024 6.541037 2.421838 3.776306 4.304245 0.000000 2.176576 2.868067 1.097661 2.686025 3.548270 2.116946 3.124845 3.505137 2.867930 4.331394 4.790884 3.463982 4.148313 4.741429 5.786624 5.414521 4.728142 5.745296 7.076235 6.773751 7.499614 3.066042 2.657354 3.832449 1.772896 0.000000 2.183696 2.612463 3.449543 1.095282 4.069038 4.660758 4.890360 2.151632 5.914370 6.270722 2.718684 3.322821 7.091204 7.242681 4.096648 2.636528 4.502809 4.807267 5.045545 3.962391 4.993708 2.680211 2.871197 2.379194 3.881143 3.583071 0.000000 2.167103 2.930441 2.633765 1.099519 4.315979 4.033359 4.658993 2.137711 5.062735 6.038365 3.373820 2.588169 6.349123 6.762438 4.525065 3.909318 3.954725 4.739582 5.762163 5.293490 6.079939 3.057794 2.782387 3.291530 3.013884 2.332251 1.716089 0.000000 3.450593 2.146829 3.898273 4.658658 1.096604 3.352747 2.144513 5.896995 4.512891 2.695706 6.504141 6.724240 4.792990 4.053241 7.794946 6.154114 7.960178 8.430845 8.616603 7.176458 8.345889 3.715570 2.406677 2.519130 4.876225 4.266683 4.699702 4.987819 0.000000 2.855224 2.155209 3.539505 4.201424 1.097313 3.122412 2.121677 5.102540 4.332101 2.881029 5.448420 6.012292 4.747861 4.159908 6.620247 5.053924 7.074883 7.338826 7.308361 5.938003 7.012049 2.579012 3.054325 2.404892 4.246958 4.306812 4.328983 4.867964 1.769702 0.000000 4.187686 4.907917 2.709198 5.145039 4.704594 2.165212 3.414820 5.440768 1.087359 3.871307 6.504323 5.038619 2.145288 3.391609 7.130801 7.254754 5.812648 6.812609 8.334658 8.436136 8.920354 4.463322 4.993255 5.961479 2.510075 2.896597 6.138387 5.075166 5.455289 5.211601 0.000000 4.916298 4.179890 4.706583 6.389179 2.708916 3.414917 2.165051 7.355671 3.871393 1.087439 7.987289 7.905553 3.391758 2.145571 9.074187 7.838623 8.985114 9.517425 9.898925 8.786675 9.769550 4.929114 4.484377 4.815903 5.433319 5.213337 6.738601 6.713012 2.538359 2.913872 4.958598 0.000000 3.356280 4.694292 3.001655 2.672746 5.725892 4.417893 5.543221 2.165880 4.919588 6.810689 3.422745 1.086676 6.313318 7.137690 3.894971 4.612330 2.139698 3.391246 5.299419 5.840341 6.124609 3.829580 4.748822 5.253253 2.491176 2.834204 3.629838 2.384494 6.613359 6.138571 4.458975 7.706257 0.000000 5.929364 6.193298 4.662826 7.175617 5.397301 3.413229 3.890451 7.638069 2.153611 3.397091 8.575905 7.415656 1.086045 2.151697 9.249315 9.112032 8.172825 9.052930 10.328906 10.202989 10.766140 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8.075783 3.812228 7.970509 9.266798 2.492987 4.269207 9.175159 9.771613 1.434740 2.831406 3.767215 2.496261 0.000000 4.775474 5.786529 5.774189 4.414385 6.472983 6.723156 7.040893 3.807390 7.656144 8.203404 2.470777 4.922974 8.735844 8.984234 2.846006 1.397139 5.124027 4.279856 2.444854 0.000000 5.750723 6.940303 6.511680 5.289200 7.635959 7.512474 8.020612 4.316900 8.269354 9.165398 2.868630 5.122397 9.382846 9.795283 2.463865 2.453836 4.916435 3.774364 1.395666 1.430172 0.000000 1.110188 2.164530 2.167775 2.182080 2.713847 2.891780 3.121119 2.806179 4.103843 4.424793 3.075144 3.928934 5.168834 5.301521 4.338545 2.884034 4.971167 5.134929 5.156314 4.008227 5.030686 0.000000 2.178134 1.109670 2.730342 2.837213 2.186573 3.141061 2.919015 4.275857 4.444689 4.131624 5.290552 4.962012 5.324167 5.194854 6.633634 5.352443 6.359237 7.069119 7.734258 6.655153 7.750323 3.080816 0.000000 2.193400 1.108044 3.491772 2.742127 2.181661 3.970959 3.502951 4.161918 5.388916 4.705356 4.756377 5.252926 6.238562 5.952887 6.199194 4.363757 6.573153 6.967074 7.062684 5.520980 6.788499 2.552656 1.783040 0.000000 2.189766 3.485282 1.106102 2.868721 3.952757 2.167751 3.399167 2.854970 2.713884 4.568577 3.629782 3.047635 4.094808 4.856973 4.386297 4.320970 3.913408 4.493102 5.514479 5.442465 5.963986 2.463361 3.781580 4.346992 0.000000 2.169037 2.857612 1.112417 2.708913 3.573994 2.159235 3.170092 3.343048 2.945663 4.388546 4.546287 3.412935 4.238956 4.827861 5.514144 5.208863 4.613957 5.522684 6.782432 6.513127 7.209950 3.072543 2.619853 3.818328 1.770344 0.000000 2.177122 2.708936 3.510481 1.108377 4.121292 4.730364 4.962523 2.172336 5.999362 6.357121 2.807949 3.339339 7.195409 7.349058 4.208464 2.801687 4.569194 4.910310 5.199646 4.133813 5.178560 2.542929 3.091503 2.422078 3.882026 3.702234 0.000000 2.172795 2.805676 2.778398 1.107801 4.254880 4.147666 4.697162 2.156023 5.247772 6.089003 3.470876 2.616713 6.525140 6.884027 4.648660 4.065279 4.039096 4.855720 5.926687 5.458149 6.263512 3.084076 2.629505 3.082676 3.210620 2.453439 1.773142 0.000000 3.504154 2.189170 3.951755 4.741284 1.107217 3.394206 2.167001 6.058795 4.565091 2.718470 6.702691 6.946009 4.856599 4.098128 8.049258 6.359130 8.237441 8.716887 8.896059 7.401341 8.621976 3.767232 2.473028 2.568152 4.956374 4.321051 4.820268 4.919357 0.000000 2.880697 2.172175 3.573739 4.241959 1.110587 3.164465 2.157224 5.305672 4.383618 2.946470 5.613640 6.371588 4.825785 4.239718 6.899113 5.075657 7.515721 7.740645 7.558950 5.948885 7.158097 2.608398 3.086154 2.436007 4.323538 4.338898 4.286490 4.804646 1.771651 0.000000 4.209461 4.935033 2.724055 5.209639 4.740386 2.173144 3.439796 5.342642 1.097730 3.900069 6.090645 5.249612 2.173860 3.434728 6.657462 6.713407 5.893232 6.552721 7.680591 7.709158 8.153033 4.474165 5.007451 5.999713 2.517272 2.967016 6.205109 5.297108 5.511676 5.253592 0.000000 4.965290 4.208321 4.746656 6.467909 2.730276 3.441529 2.173906 7.492904 3.900209 1.097866 8.034460 8.215820 3.434359 2.173493 9.183025 7.771249 9.328602 9.760805 9.943576 8.656937 9.714439 4.991279 4.503544 4.867739 5.516541 5.260590 6.811442 6.713280 2.527932 2.970170 4.997930 0.000000 3.651235 4.799455 3.425231 2.718443 6.001768 4.886650 5.942863 2.159076 5.482796 7.249423 3.448043 1.096871 6.881064 7.661814 3.931277 4.683448 2.183635 3.431113 5.365952 5.906451 6.196858 4.312696 4.650126 5.284381 3.138002 2.968514 3.611342 2.352335 6.815012 6.516773 5.050476 8.100864 0.000000 5.999973 6.260971 4.722175 7.286660 5.467923 3.457858 3.941733 7.641008 2.178420 3.436767 8.280421 7.708239 1.095850 2.183696 8.909033 8.648495 8.373394 8.937479 9.780786 9.530142 10.067493 6.125653 6.347170 7.313004 4.799393 5.029440 8.153700 7.398327 5.932849 5.897439 2.504453 4.344267 7.497245 0.000000 6.285169 5.986834 5.470194 7.778818 4.724605 3.943460 3.457216 8.504230 3.437162 2.178486 9.080081 8.920383 2.183888 1.095914 9.979721 9.086551 9.824017 10.310906 10.763055 9.935043 10.746866 6.325509 6.152186 6.875353 5.932981 5.899441 8.394522 7.956391 4.804943 5.031775 4.344821 2.503962 8.742994 2.521854 0.000000 2.959410 3.740861 4.274993 2.653554 4.611068 5.252787 5.403870 2.769796 6.425524 6.670152 2.193190 4.159170 7.520837 7.628381 3.471893 1.094591 4.948157 4.680417 3.925828 2.154719 3.441262 2.375137 4.588420 3.390448 4.314782 4.935103 2.189843 3.711906 5.468753 4.244515 6.652939 7.070779 4.875827 8.446429 8.617797 0.000000 5.599420 6.984277 5.263891 4.719963 8.049977 6.609940 7.827147 3.455424 6.881258 9.052438 3.949804 2.187338 8.251850 9.249997 3.450000 5.385730 1.095594 2.165525 4.658421 6.194970 5.893906 5.899754 7.021835 7.431905 4.514816 5.068344 5.482404 4.702171 8.985440 8.380860 6.168328 9.987784 2.501327 8.654893 10.297993 6.026485 0.000000 6.285956 7.782619 6.280136 5.489008 8.725937 7.542695 8.628538 3.967332 7.881139 9.834952 3.483417 3.447721 9.188135 10.095093 2.187269 4.661125 2.170084 1.096562 2.717610 4.908091 4.108753 6.144927 8.150392 8.049973 5.397279 6.499231 5.988764 5.930517 9.763007 8.738948 7.265115 10.702246 4.342926 9.613653 11.118422 5.627431 2.508472 0.000000 6.677190 8.083297 7.056889 6.048482 8.872445 8.172163 8.989643 4.684495 8.676327 10.147938 3.479828 4.896199 9.871594 10.557286 2.183493 3.928198 4.099265 2.710460 1.096819 3.444680 2.167790 6.161079 8.726396 8.130896 6.262636 7.586371 6.224260 6.824596 9.920645 8.579090 8.284842 10.866459 5.973087 10.392916 11.533513 5.022635 4.806141 2.469000 0.000000 5.257192 6.045345 6.378715 5.048650 6.595366 7.181991 7.299128 4.693388 8.175265 8.381712 3.461971 5.902231 9.152773 9.247741 3.941709 2.164307 6.195852 5.375543 3.432573 1.095742 2.189099 4.405474 6.989269 5.643315 6.166948 7.175139 4.607588 6.110741 7.443314 5.927631 8.348994 8.708456 6.837204 9.986785 10.143522 2.479457 7.273992 5.985240 4.344862 0.000000 6.757717 7.895905 7.522235 6.356380 8.504181 8.443475 8.898327 5.412452 9.162264 9.978945 3.964122 6.192035 10.213557 10.594146 3.458656 3.440860 5.891139 4.660976 2.167036 2.191461 1.095561 5.969769 8.750314 7.698801 6.960846 8.261978 6.191527 7.343499 9.474417 7.935956 9.056727 10.485556 7.273663 10.870757 11.503901 4.336776 6.818266 4.810035 2.504932 2.514999 0.000000 0.5885707 0.1579609 0.1489738 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= 244 244 245 245 246 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 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= 13861 NPrTT= 70626 LenC2= 12197 LenP2D= 39089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.14D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -810.772328784131 -810.908434049267 -0.136105265136 -811.117080222068 -0.208646172801 -811.116355373997 0.000724848071 -811.120332384217 -0.003977010219 -811.121333907823 -0.001001523607 -811.121366046714 -0.000032138891 -811.121372754433 -0.000006707719 -811.121300935838 0.000071818595 -811.121301362667 -0.000000426829 -811.121301297761 0.000000064905 -811.121301460849 -0.000000163088 -811.121301474608 -0.000000013758 -811.121301474979 -0.000000000372 -811.121301475088 -0.000000000109 -811.121301475094 -0.000000000006 -811.121301475 16 8.080442116307e+02 -4.919704100166e+03 1.781984507380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.98270585e-02 1.70467282e-01 1.12171815e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007134314 0.003345632 0.006675640 0.002626534 0.000471402 -0.002354375 0.000473478 0.003763191 -0.008095287 -0.008588627 -0.000110637 0.007038191 -0.000164699 0.001098986 0.004692641 -0.002499226 -0.002272532 0.004039467 -0.000836292 0.005865969 -0.001165638 0.024763380 -0.012019589 0.025733149 -0.000651091 -0.003734582 -0.000964744 0.002799225 0.003087311 -0.000166082 0.004263507 0.006401902 0.002353737 0.005864702 0.005063702 0.004728056 0.003603585 -0.013563869 -0.002629965 0.011468884 0.006809117 -0.005201615 -0.007968689 -0.005759364 -0.005948873 -0.006542003 0.026160365 -0.006706076 -0.017797702 -0.012874999 -0.013556023 0.002075092 -0.023758781 0.001483742 -0.015536536 0.013227839 -0.010962693 0.016891803 0.011492303 0.011725647 -0.017936170 -0.014797170 -0.012365006 -0.003125807 0.000822611 -0.005629480 0.002020043 -0.002477074 0.006699227 -0.005478472 0.004837077 0.001374230 -0.004108875 -0.006282764 -0.000450367 -0.002545622 -0.002652811 0.008058969 -0.001181622 0.009160644 -0.001518042 0.004483577 -0.005065752 0.001910429 0.005154530 0.005664548 -0.000243451 -0.002891730 0.005741249 -0.005213872 -0.004237535 -0.005568712 0.000880922 0.001249587 0.006830121 0.000559972 0.004821681 0.000315909 0.004625470 0.003635829 -0.005460997 -0.002261367 0.006205952 0.001030098 -0.002905001 0.005994307 -0.001062510 0.004825873 -0.000443495 -0.006670734 -0.000156068 -0.005212164 -0.000846326 -0.003484535 -0.002838558 -0.005299753 -0.001951447 0.000103387 0.006466794 0.000086884 -0.005048480 0.002622187 -0.003562239 0.026160365 0.007760603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -811.137946734576 -811.138037445081 -0.000090710505 -811.138073791575 -0.000036346494 -811.138071262746 0.000002528829 -811.138074782617 -0.000003519871 -811.138074851471 -0.000000068854 -811.138074890594 -0.000000039122 -811.138074893485 -0.000000002891 -811.138074893629 -0.000000000144 -811.138074893654 -0.000000000025 -811.138074893623 0.000000000031 -811.138074894 11 8.067180495652e+02 -4.884088877123e+03 1.764964935480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.915269 -9.915022 -9.913644 -9.906656 -9.906294 -9.905485 -9.905103 -9.904886 -9.903992 -9.903713 -9.903382 -9.902425 -9.901863 -9.898258 -9.896309 -9.895972 -9.895924 -9.894052 -9.893513 -9.892522 -9.891419 -0.794334 -0.778685 -0.749138 -0.737540 -0.710279 -0.690027 -0.674383 -0.669398 -0.655044 -0.640458 -0.608123 -0.565930 -0.558366 -0.552043 -0.534605 -0.531465 -0.513054 -0.487058 -0.458935 -0.453026 -0.443752 -0.440925 -0.421052 -0.407008 -0.398625 -0.394249 -0.384754 -0.380550 -0.373521 -0.370849 -0.363310 -0.354723 -0.352709 -0.347808 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-0.07723 -0.09587 0.13370 1.17440 0.81384 0.75431 0.40297 0.84051 0.91514 0.82060 -0.04488 -0.09495 -0.02513 1.17438 0.81403 0.75076 0.55362 0.89232 0.91091 0.81289 0.10974 0.19769 0.18425 1.17438 0.81403 0.75070 0.55103 0.89096 0.91246 0.81309 0.11011 0.19036 0.19114 1.17435 0.81373 0.74955 0.50730 0.85436 0.91129 0.83919 -0.00391 -0.07811 0.06664 1.17438 0.81402 0.75144 0.55820 0.85658 0.91495 0.84347 0.21123 0.07978 0.25188 1.17441 0.81415 0.75370 0.52720 0.88649 0.90630 0.81382 0.06372 0.09442 0.21779 1.17441 0.81415 0.75361 0.52903 0.90072 0.89521 0.81071 0.17142 0.00618 0.19468 1.17436 0.81379 0.75483 0.44815 0.85291 0.91665 0.83564 -0.07571 -0.13837 0.02085 1.17436 0.81397 0.75153 0.55513 0.86475 0.91357 0.83843 0.18928 0.10191 0.18292 1.17440 0.81412 0.75302 0.52810 0.84629 0.93193 0.83072 0.09198 0.15863 0.12543 1.17437 0.81400 0.75114 0.57275 0.86419 0.90960 0.84157 0.21984 0.10121 0.21408 1.17438 0.81399 0.75219 0.56153 0.85451 0.92766 0.82934 0.18833 0.15259 0.18587 1.17440 0.81410 0.75296 0.53701 0.84486 0.93215 0.82925 0.08764 0.16085 0.13871 1.17441 0.81414 0.75374 0.53523 0.85294 0.91712 0.83654 0.15934 0.00362 0.19658 0.51706 0.24097 0.51302 0.27520 0.51490 0.28282 0.51255 0.24477 0.51027 0.28268 0.51341 0.27303 0.51383 0.26239 0.51335 0.26404 0.51111 0.26826 0.51687 0.25013 0.51701 0.25356 0.51699 0.24736 0.51656 0.25885 0.51661 0.25880 0.51868 0.24096 0.51641 0.25834 0.51587 0.24573 0.51601 0.24719 0.51639 0.25784 0.51613 0.25588 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.013382 -0.457660 -0.582964 -0.673091 -0.569295 0.289899 0.288760 0.443190 -0.400575 -0.398249 0.165618 -0.455942 -0.251995 -0.250121 0.396887 -0.385868 -0.254626 -0.462742 -0.440395 -0.271938 -0.243666 0.241972 0.211774 0.202273 0.242680 0.207041 0.213565 0.223772 0.222608 0.220634 0.233007 0.229436 0.235649 0.224598 0.224586 0.240362 0.225250 0.238393 0.236793 0.225774 0.227988 0.00000 -1.14249081e-01 1.61470283e-01 1.48735252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2904 0.4104 0.3780 0.6290 -122.6644 -111.7270 -123.8153 3.1074 5.2908 0.4889 -3.2622 7.6753 -4.4131 3.1074 5.2908 0.4889 -10.6163 -10.2625 6.6596 -12.7263 1.2335 -63.6316 -6.7804 -5.0634 -3.1886 12.0415 -7656.3556 -1513.4572 -1105.2355 -58.0334 63.2710 -163.0375 -13.9473 49.6437 5.4730 -1455.7102 -1438.5524 -433.3744 37.8578 15.2429 -100.0122 0 -811.1380749 3.659E-9 1.414E-5 -2.4253639,5.7063622,-3.2809983,2.3102692,3.933552,0.3635198 C01 [X(C21H20)] -0.1142491 0.1614703 0.1487353 @ 0.000049027 -0.000004217 0.000007263 0.000006168 0.000000737 -0.000008608 -0.000015429 0.000019899 0.000013387 -0.000002118 0.000016730 0.000032804 -0.000011308 -0.000013256 0.000009404 0.000009621 0.000032566 0.000005885 -0.000003213 0.000007590 -0.000009726 -0.000009708 -0.000008358 -0.000005564 0.000010302 -0.000010121 -0.000001792 0.000008794 -0.000018139 -0.000009787 0.000047467 0.000030367 0.000031105 -0.000020099 -0.000016701 -0.000014953 -0.000011197 -0.000013936 -0.000003013 0.000003008 0.000015448 0.000001224 -0.000052307 -0.000037167 -0.000024381 -0.000029799 0.000013369 -0.000027250 0.000002161 0.000000026 0.000009658 0.000022835 -0.000007062 0.000008129 0.000010305 0.000023935 0.000004897 -0.000004569 -0.000001066 0.000011184 0.000004392 -0.000003222 -0.000004196 -0.000004103 -0.000010172 -0.000006178 0.000006541 -0.000004939 0.000000394 -0.000000307 0.000001707 0.000006323 -0.000012292 -0.000007400 -0.000011252 -0.000002972 -0.000015820 -0.000008839 -0.000001223 0.000010617 -0.000016511 -0.000005351 -0.000017774 -0.000009987 0.000009962 0.000009823 -0.000004304 -0.000003579 0.000006532 0.000002454 -0.000005185 -0.000002763 0.000001000 -0.000000190 0.000005605 0.000001430 0.000010537 0.000009502 0.000008996 0.000000190 -0.000001791 -0.000003146 0.000000636 0.000003050 -0.000004986 0.000004124 -0.000005562 0.000017340 0.000004541 -0.000004733 -0.000008283 -0.000011691 0.000003588 0.000001034 -0.000004034 -0.000008775 0.000004624 0.000009359 0.000002627 -0.000001333 -0.000009298 -0.000000747 0.000005554 252.22469999999987 AuxInfo=1/0/N:14,13,21,20,17,10,19,9,18,12,16,2,5,3,4,1,7,15,6,8,11/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3/rA:41CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s6;s7;s8;s8;s9;s10s13;s11;s11;s12;s15s17;s15;s16;s19s20;s1;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000143420 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:14,13,21,20,17,10,19,9,18,12,16,2,5,3,4,1,7,15,6,8,11/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3/rA:41CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s6;s7;s8;s8;s9;s10s13;s11;s11;s12;s15s17;s15;s16;s19s20;s1;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13777.inp" -scrdir="/scratch/" chk=000143420-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 000143420 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000173 0.000049 0.017285 0.006684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.636367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.2678314621 250 584 250 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 252.22469999999987 AuxInfo=1/0/N:14,13,21,20,17,10,19,9,18,12,16,2,5,3,4,1,7,15,6,8,11/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3/rA:41CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s6;s7;s8;s8;s9;s10s13;s11;s11;s12;s15s17;s15;s16;s19s20;s1;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.547467 0.000000 1.546567 2.521855 0.000000 1.558568 2.560079 2.571364 0.000000 2.544521 1.543095 3.015187 3.926106 0.000000 2.574707 2.905649 1.527511 3.943463 2.570663 0.000000 2.932901 2.560662 2.576268 4.442859 1.526815 1.423391 0.000000 2.592100 3.940661 3.135843 1.522322 5.126599 4.602658 5.388802 0.000000 3.871135 4.316744 2.544159 5.110478 3.860959 1.418696 2.448961 5.510007 0.000000 4.343985 3.861009 3.865673 5.861071 2.546586 2.450449 1.418379 6.769731 2.802345 0.000000 3.362139 4.707184 4.067276 2.590265 5.715099 5.362242 6.045815 1.448578 6.236214 7.367115 0.000000 3.529133 4.867461 3.527598 2.532863 6.036803 5.019551 6.047499 1.402262 5.663990 7.380507 2.452803 0.000000 5.029566 5.198090 3.854521 6.383605 4.372138 2.468267 2.845910 6.868313 1.410550 2.440005 7.524761 7.072573 0.000000 5.221166 5.013813 4.374345 6.701496 3.855499 2.847572 2.467360 7.415446 2.440318 1.410477 8.024962 7.831256 1.414831 0.000000 4.660165 6.087249 5.075855 3.911352 7.023327 6.340765 7.181177 2.504009 6.991203 8.443641 1.452110 2.834552 8.283487 8.941391 0.000000 3.489458 4.560297 4.550792 3.017315 5.421047 5.628398 6.001128 2.531759 6.648652 7.265156 1.436987 3.787804 7.807941 8.081378 2.476131 0.000000 4.770784 6.197621 4.645177 3.863231 7.273403 6.043645 7.170178 2.475472 6.478399 8.442973 2.854414 1.429097 7.866836 8.757431 2.452695 4.290189 0.000000 5.225715 6.706670 5.302071 4.392495 7.695995 6.624447 7.665901 2.870780 7.084916 8.917928 2.494315 2.447049 8.425627 9.263476 1.433895 3.789894 1.394474 0.000000 5.696883 7.058388 6.213336 5.083126 7.864736 7.341992 8.075784 3.812228 7.970510 9.266798 2.492987 4.269207 9.175160 9.771613 1.434740 2.831407 3.767215 2.496261 0.000000 4.775474 5.786529 5.774189 4.414386 6.472982 6.723156 7.040893 3.807390 7.656144 8.203404 2.470777 4.922974 8.735844 8.984234 2.846006 1.397139 5.124026 4.279856 2.444854 0.000000 5.750723 6.940303 6.511680 5.289200 7.635958 7.512474 8.020611 4.316900 8.269353 9.165397 2.868630 5.122396 9.382845 9.795282 2.463865 2.453836 4.916434 3.774363 1.395666 1.430172 0.000000 1.110187 2.164529 2.167775 2.182081 2.713846 2.891780 3.121119 2.806179 4.103843 4.424793 3.075145 3.928935 5.168834 5.301520 4.338546 2.884034 4.971167 5.134929 5.156315 4.008228 5.030687 0.000000 2.178134 1.109669 2.730342 2.837214 2.186573 3.141061 2.919015 4.275858 4.444689 4.131624 5.290552 4.962012 5.324166 5.194853 6.633634 5.352443 6.359237 7.069118 7.734258 6.655153 7.750323 3.080816 0.000000 2.193400 1.108045 3.491773 2.742128 2.181661 3.970959 3.502952 4.161918 5.388917 4.705356 4.756377 5.252926 6.238563 5.952887 6.199194 4.363757 6.573153 6.967074 7.062684 5.520980 6.788499 2.552655 1.783040 0.000000 2.189766 3.485282 1.106102 2.868721 3.952757 2.167751 3.399168 2.854970 2.713884 4.568576 3.629782 3.047636 4.094808 4.856973 4.386297 4.320971 3.913408 4.493102 5.514480 5.442466 5.963986 2.463362 3.781580 4.346993 0.000000 2.169038 2.857612 1.112417 2.708913 3.573993 2.159235 3.170092 3.343048 2.945663 4.388546 4.546287 3.412935 4.238956 4.827861 5.514144 5.208863 4.613957 5.522684 6.782433 6.513127 7.209950 3.072543 2.619853 3.818328 1.770343 0.000000 2.177121 2.708936 3.510481 1.108377 4.121291 4.730364 4.962524 2.172336 5.999361 6.357121 2.807948 3.339339 7.195409 7.349058 4.208464 2.801686 4.569194 4.910309 5.199646 4.133813 5.178560 2.542929 3.091504 2.422078 3.882025 3.702234 0.000000 2.172795 2.805676 2.778398 1.107801 4.254880 4.147666 4.697162 2.156024 5.247772 6.089003 3.470876 2.616713 6.525140 6.884027 4.648660 4.065279 4.039096 4.855720 5.926687 5.458150 6.263512 3.084076 2.629505 3.082676 3.210620 2.453438 1.773142 0.000000 3.504154 2.189170 3.951755 4.741285 1.107217 3.394206 2.167001 6.058796 4.565091 2.718471 6.702691 6.946010 4.856599 4.098128 8.049258 6.359130 8.237441 8.716887 8.896060 7.401342 8.621976 3.767232 2.473028 2.568153 4.956374 4.321051 4.820268 4.919357 0.000000 2.880696 2.172175 3.573738 4.241959 1.110587 3.164464 2.157224 5.305672 4.383617 2.946471 5.613640 6.371587 4.825784 4.239717 6.899113 5.075656 7.515721 7.740644 7.558950 5.948885 7.158097 2.608397 3.086153 2.436008 4.323538 4.338898 4.286489 4.804646 1.771651 0.000000 4.209461 4.935033 2.724055 5.209639 4.740386 2.173144 3.439796 5.342642 1.097730 3.900068 6.090645 5.249612 2.173861 3.434729 6.657462 6.713407 5.893232 6.552720 7.680591 7.709158 8.153032 4.474165 5.007451 5.999713 2.517272 2.967016 6.205108 5.297108 5.511676 5.253591 0.000000 4.965291 4.208321 4.746656 6.467910 2.730277 3.441529 2.173906 7.492905 3.900209 1.097867 8.034461 8.215821 3.434360 2.173492 9.183025 7.771249 9.328602 9.760805 9.943577 8.656938 9.714439 4.991279 4.503544 4.867740 5.516542 5.260591 6.811443 6.713280 2.527932 2.970170 4.997930 0.000000 3.651235 4.799455 3.425232 2.718442 6.001767 4.886650 5.942864 2.159075 5.482796 7.249423 3.448043 1.096871 6.881064 7.661814 3.931277 4.683448 2.183635 3.431113 5.365952 5.906452 6.196858 4.312696 4.650126 5.284381 3.138002 2.968514 3.611341 2.352335 6.815012 6.516772 5.050475 8.100865 0.000000 5.999973 6.260970 4.722174 7.286659 5.467922 3.457857 3.941732 7.641008 2.178419 3.436766 8.280420 7.708239 1.095849 2.183696 8.909032 8.648495 8.373394 8.937478 9.780786 9.530142 10.067492 6.125653 6.347169 7.313004 4.799393 5.029440 8.153700 7.398326 5.932849 5.897438 2.504453 4.344267 7.497245 0.000000 6.285170 5.986834 5.470194 7.778818 4.724605 3.943460 3.457217 8.504231 3.437163 2.178486 9.080082 8.920383 2.183888 1.095915 9.979721 9.086552 9.824018 10.310906 10.763056 9.935044 10.746866 6.325509 6.152186 6.875354 5.932982 5.899441 8.394523 7.956391 4.804944 5.031776 4.344821 2.503963 8.742994 2.521853 0.000000 2.959409 3.740861 4.274993 2.653555 4.611068 5.252787 5.403871 2.769796 6.425524 6.670152 2.193191 4.159170 7.520838 7.628381 3.471894 1.094591 4.948157 4.680417 3.925829 2.154719 3.441262 2.375137 4.588420 3.390448 4.314783 4.935103 2.189842 3.711906 5.468753 4.244514 6.652939 7.070780 4.875827 8.446429 8.617798 0.000000 5.599420 6.984277 5.263891 4.719963 8.049977 6.609940 7.827147 3.455424 6.881257 9.052438 3.949804 2.187338 8.251849 9.249996 3.450001 5.385730 1.095594 2.165526 4.658422 6.194970 5.893906 5.899755 7.021835 7.431906 4.514815 5.068344 5.482404 4.702171 8.985441 8.380860 6.168328 9.987784 2.501327 8.654892 10.297993 6.026486 0.000000 6.285956 7.782619 6.280136 5.489008 8.725937 7.542695 8.628539 3.967331 7.881139 9.834952 3.483417 3.447721 9.188135 10.095093 2.187269 4.661126 2.170084 1.096562 2.717609 4.908091 4.108752 6.144928 8.150392 8.049973 5.397279 6.499231 5.988764 5.930517 9.763008 8.738947 7.265115 10.702246 4.342926 9.613653 11.118422 5.627431 2.508472 0.000000 6.677189 8.083297 7.056889 6.048482 8.872444 8.172163 8.989642 4.684495 8.676326 10.147937 3.479827 4.896199 9.871594 10.557286 2.183493 3.928198 4.099264 2.710460 1.096818 3.444679 2.167789 6.161079 8.726396 8.130896 6.262636 7.586371 6.224260 6.824596 9.920645 8.579089 8.284841 10.866459 5.973087 10.392915 11.533512 5.022635 4.806141 2.469000 0.000000 5.257191 6.045346 6.378715 5.048651 6.595366 7.181991 7.299128 4.693388 8.175265 8.381712 3.461971 5.902231 9.152773 9.247741 3.941709 2.164306 6.195851 5.375542 3.432572 1.095742 2.189099 4.405474 6.989269 5.643315 6.166948 7.175139 4.607588 6.110741 7.443314 5.927631 8.348994 8.708456 6.837204 9.986784 10.143523 2.479457 7.273992 5.985240 4.344862 0.000000 6.757717 7.895906 7.522235 6.356380 8.504181 8.443475 8.898327 5.412452 9.162264 9.978945 3.964123 6.192035 10.213557 10.594146 3.458656 3.440861 5.891139 4.660976 2.167036 2.191461 1.095562 5.969769 8.750314 7.698801 6.960846 8.261978 6.191526 7.343500 9.474417 7.935956 9.056727 10.485557 7.273663 10.870757 11.503902 4.336776 6.818267 4.810036 2.504932 2.514999 0.000000 C21H20 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 0 252.22469999999987 AuxInfo=1/0/N:14,13,21,20,17,10,19,9,18,12,16,2,5,3,4,1,7,15,6,8,11/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3/rA:41CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s6;s7;s8;s8;s9;s10s13;s11;s11;s12;s15s17;s15;s16;s19s20;s1;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5885707 0.1579609 0.1489738 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= 13861 NPrTT= 70626 LenC2= 12197 LenP2D= 39089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.14D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -810.822512465466 -810.945511150110 -0.122998684644 -811.134676516780 -0.189165366671 -811.134629407491 0.000047109289 -811.137904501960 -0.003275094469 -811.138146433935 -0.000241931975 -811.138164567064 -0.000018133129 -811.138167128882 -0.000002561818 -811.138079517338 0.000087611544 -811.138080104786 -0.000000587447 -811.138079880304 0.000000224481 -811.138080249237 -0.000000368933 -811.138080266501 -0.000000017264 -811.138080266880 -0.000000000379 -811.138080267025 -0.000000000145 -811.138080267017 0.000000000008 -811.138080267 16 8.067180800891e+02 -4.884089105059e+03 1.764965113241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129597. 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= 31375 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= 1.29D-14 1.00D-09 XBig12= 5.82D+02 1.23D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 9.87D+01 1.58D+00. 123 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.56D-01 6.87D-02. 123 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.12D-04 8.19D-04. 74 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.14D-08 1.41D-05. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.13D-12 9.89D-08. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.26D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.215 5.964 238.020 -18.486 6.565 168.071 408.458 24.291 524.620 -61.693 27.848 323.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4085.700S 2017-07-19T11:06:47.000+02:00 -9.91527 -9.91502 -9.91365 -9.90666 -9.90630 -9.90549 -9.90510 -9.90489 -9.90398 -9.90370 -9.90338 -9.90243 -9.90187 -9.89826 -9.89630 -9.89597 -9.89592 -9.89404 -9.89351 -9.89252 -9.89141 -0.79434 -0.77868 -0.74914 -0.73754 -0.71028 -0.69003 -0.67438 -0.66940 -0.65504 -0.64046 -0.60812 -0.56593 -0.55837 -0.55204 -0.53460 -0.53146 -0.51305 -0.48706 -0.45894 -0.45303 -0.44374 -0.44093 -0.42105 -0.40701 -0.39862 -0.39425 -0.38475 -0.38055 -0.37352 -0.37085 -0.36331 -0.35472 -0.35271 -0.34781 -0.34657 -0.33179 -0.32816 -0.32203 -0.31891 -0.30123 -0.29426 -0.29385 -0.28954 -0.28733 -0.27806 -0.26921 -0.26394 -0.24625 -0.22079 -0.21123 -0.20414 -0.19086 -0.06927 -0.04075 -0.03039 -0.02446 -0.00770 0.04757 0.07798 0.09314 0.09807 0.10151 0.10734 0.10844 0.11705 0.12244 0.12419 0.12667 0.12924 0.13511 0.13908 0.14200 0.14456 0.14877 0.14994 0.15779 0.16742 0.17204 0.17708 0.17892 0.19091 0.19800 0.20363 0.20629 0.21203 0.21747 0.22048 0.22669 0.23137 0.24067 0.24193 0.25220 0.25229 0.25797 0.27045 0.27128 0.27624 0.28205 0.29625 0.29767 0.30698 0.30837 0.31611 0.32073 0.32674 0.33203 0.34058 0.34288 0.35142 0.35578 0.35802 0.36053 0.36718 0.37105 0.37200 0.37427 0.38050 0.38380 0.38789 0.39481 0.39819 0.39951 0.40345 0.40890 0.40925 0.41076 0.41453 0.42709 0.43004 0.43245 0.43764 0.44027 0.45305 0.45431 0.46241 0.47328 0.47858 0.49270 0.50189 0.50745 0.52187 0.52657 0.54680 0.56157 0.56472 0.57979 0.58656 0.59087 0.59957 0.60318 0.61399 0.62032 0.63808 0.64043 0.64912 0.65245 0.67004 0.68745 0.70195 0.73198 0.74390 0.76061 0.77724 0.77992 0.79628 0.81498 0.83973 0.85778 0.87560 0.90802 0.91147 0.93168 0.93752 0.95085 0.95821 0.97368 0.97695 0.99174 0.99897 1.00093 1.01710 1.01977 1.04316 1.06280 1.08801 1.10267 1.11547 1.12669 1.15743 1.16912 1.17333 1.17693 1.18404 1.20308 1.22089 1.23077 1.24010 1.26263 1.27319 1.29981 1.31364 1.35149 1.43177 1.45441 1.46719 1.48784 1.50615 1.53906 22.29509 22.36167 22.47763 22.53749 22.57025 22.57300 22.58871 22.59013 22.62065 22.64099 22.66853 22.68355 22.68868 22.69398 22.70725 22.71996 22.72409 22.74334 22.76984 22.79951 22.80379 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.013349 -0.457783 -0.582955 -0.673160 -0.569377 0.289837 0.289061 0.443083 -0.400575 -0.398319 0.165631 -0.455896 -0.252005 -0.250128 0.396878 -0.385889 -0.254618 -0.462739 -0.440396 -0.271940 -0.243628 0.241988 0.211814 0.202310 0.242678 0.207023 0.213578 0.223811 0.222609 0.220620 0.232996 0.229441 0.235646 0.224596 0.224585 0.240373 0.225255 0.238400 0.236795 0.225782 0.227971 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 C C C C C C C C C C C C C C C C C C C C C 0.228639 -0.043659 -0.133254 -0.235772 -0.126147 0.289837 0.289061 0.443083 -0.167579 -0.168879 0.165631 -0.220250 -0.027410 -0.025543 0.396878 -0.145516 -0.029363 -0.224339 -0.203601 -0.046159 -0.015658 0.00000 1.04168104e-01 -1.65858509e-01 1.51485150e-01 2.51215145e+02 5.96399389e+00 2.38019772e+02 -1.84860857e+01 6.56481958e+00 1.68071248e+02 -10.2278 -4.3707 0.0002 0.0003 0.0006 5.5125 21.8008 33.7224 45.7970 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 21.0534 33.6836 45.7882 72.3410 127.5279 128.0507 179.6106 185.6230 209.4453 246.5191 257.0155 304.7819 348.3233 386.0682 420.4920 429.8152 432.7657 443.9927 456.8395 473.9116 496.6897 506.4297 510.5955 554.3743 581.7523 599.3846 617.9392 657.2363 703.9842 710.6837 724.9561 744.3708 749.8511 783.9245 790.2966 804.4615 816.8073 841.5073 858.8343 865.3389 881.0617 884.7906 909.6158 917.5047 924.3379 955.7011 959.7220 983.3772 984.4111 991.8812 1008.3324 1016.3301 1034.6988 1036.8700 1047.4928 1074.9047 1084.5393 1111.6476 1118.8595 1139.3156 1149.3108 1167.6172 1172.9185 1174.5770 1181.3610 1194.8316 1203.6480 1221.2256 1236.3616 1246.3150 1249.4966 1268.6308 1273.5522 1284.0172 1307.3761 1324.7383 1339.7912 1348.7883 1359.6785 1379.3269 1382.3263 1405.8105 1416.7097 1439.4431 1441.4010 1452.9709 1455.2760 1458.3973 1466.4736 1480.4945 1491.0180 1517.7018 1589.4041 1591.4825 1597.9311 1613.7107 1632.4622 2937.4063 2956.0936 2964.4419 2969.4707 2977.3396 3016.6489 3024.1225 3025.5820 3035.5536 3107.5956 3111.8753 3115.9234 3119.9705 3126.6835 3130.9726 3133.5237 3148.3081 3153.7043 3156.4059 3163.1180 4.5625 4.0319 4.7286 3.7797 2.7876 4.1195 4.1219 3.2020 3.1822 4.1110 2.5876 2.6841 3.3848 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