Gaussian 09 GINC-KIMIK2077 CBGUSER 000251241 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,14,15,8,6,7,4,5,9,10,13,11,3,12,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s1s2s10;s1s11;s11;s11;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19040.inp" -scrdir="/scratch/" chk=000251241.chk nprocshared=4 mem=3GB #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 000251241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 12 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 12 31 32 13 14 15 33 34 35 16 36 37 17 38 39 40 41 42 43 44 45 1.3769 1.4617 1.209 1.5423 1.5435 1.5415 1.1173 1.5348 1.1052 1.1064 1.5347 1.1064 1.1056 1.5351 1.1068 1.1058 1.535 1.1059 1.1069 1.1069 1.1055 1.532 1.1074 1.1111 1.5035 1.1121 1.112 1.5368 1.5425 1.5418 1.1209 1.1035 1.105 1.5263 1.1078 1.1088 1.5253 1.1083 1.109 1.0959 1.0969 1.096 1.0951 1.0951 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 12 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 10 10 29 9 9 9 12 12 31 13 13 13 14 14 15 1 1 2 1 1 1 11 11 34 11 11 11 16 16 36 11 11 11 17 17 38 14 14 14 40 40 41 15 15 15 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 14 15 33 15 33 33 2 10 10 11 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.4503 110.0954 111.3814 108.4756 109.7809 108.1968 108.8351 111.0659 110.1549 109.8782 109.8168 109.7292 106.0734 111.0416 109.9516 110.0921 109.7377 109.7838 106.1147 111.2862 109.8451 109.8299 109.7556 109.927 106.0628 111.3416 109.7973 109.8156 109.932 109.7694 106.0469 111.1409 109.7235 110.0041 109.72 109.9963 106.1318 112.0843 110.2193 109.849 109.9824 109.1191 105.363 110.7383 110.6583 110.9162 108.4824 110.4411 105.4536 108.9656 111.9735 107.3567 112.5423 108.6075 107.2001 122.1415 108.2354 129.6008 107.5754 102.4671 109.9937 112.752 113.1036 110.3612 112.2851 109.9403 109.6373 109.1628 109.7103 105.9037 114.6047 108.6789 108.4934 109.5645 109.2348 105.9016 111.7595 111.5237 111.0989 107.4259 107.4673 107.3373 111.1605 111.9298 111.3105 107.5772 106.9427 107.6849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 D126 D127 D128 13 13 12 12 12 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 31 31 32 32 14 14 14 15 15 15 33 33 33 13 13 13 15 15 15 33 33 33 13 13 13 14 14 14 33 33 33 11 11 11 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 1 1 1 1 1 3 3 3 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 10 11 34 35 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 29 30 10 29 30 10 29 30 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 31 32 12 31 32 12 31 32 1 2 1 2 1 2 1 34 35 1 34 35 1 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 2.6866 -178.8767 109.428 -131.5262 -14.1625 56.7481 178.6433 -64.8489 178.7697 -59.3351 57.1727 -61.4705 60.4246 176.9325 -56.6773 64.9638 -178.4716 -179.6425 -58.0014 58.5632 61.713 -176.646 -60.0814 70.4149 -52.4354 -168.1012 -167.3817 69.768 -45.8978 -49.1317 -171.982 72.3522 -56.3243 65.4297 -178.2844 -178.4163 -56.6623 59.6236 65.3598 -172.8862 -56.6004 56.2089 178.19 -65.5793 -65.5571 56.424 172.6547 178.1831 -59.8358 56.3949 55.1849 -66.3456 177.2545 -66.6211 171.8484 55.4486 177.0888 55.5582 -60.8416 -55.1599 66.3727 -177.2341 -177.063 -55.5304 60.8628 66.655 -171.8124 -55.4191 174.4771 54.1439 -62.5329 -62.5386 177.1281 60.4514 52.575 -67.7583 175.565 142.5446 -39.1735 -95.8335 82.4484 19.2798 -162.4383 166.9759 54.7417 -71.3518 -67.8694 179.8964 53.8029 49.5303 -62.7039 171.2026 -164.0117 -42.2725 73.7643 71.1662 -167.0945 -51.0578 -47.3613 74.378 -169.5853 -57.4128 179.6581 64.947 65.7438 -57.1854 -171.8965 -174.9063 62.1645 -52.5465 59.8104 -60.4572 179.8384 -62.3714 177.361 57.6565 -178.0071 61.7253 -57.9791 -173.3912 -53.0649 67.5034 -50.9404 69.3859 -170.0459 64.652 -175.0217 -54.4535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 10728 LenP2D= 33636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.60D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00208 0.00248 0.00294 0.00345 0.00386 0.00422 0.00458 0.00475 0.00570 0.00592 0.01252 0.01799 0.01867 0.02087 0.03360 0.03432 0.03508 0.03557 0.03618 0.03669 0.03836 0.04088 0.04146 0.04528 0.04585 0.04701 0.04717 0.04766 0.04784 0.04810 0.04828 0.04899 0.05078 0.05227 0.05415 0.05465 0.05501 0.05544 0.05566 0.05610 0.05734 0.05969 0.06367 0.06463 0.08020 0.08078 0.08118 0.08205 0.08241 0.08399 0.08509 0.08527 0.08636 0.08895 0.09502 0.11680 0.12025 0.12119 0.12360 0.12397 0.12596 0.13212 0.13799 0.14310 0.15779 0.15966 0.15988 0.16004 0.16032 0.16055 0.16088 0.17398 0.17718 0.19105 0.20826 0.21968 0.22242 0.22353 0.22809 0.23981 0.24524 0.25434 0.27054 0.27293 0.27735 0.27776 0.28459 0.28504 0.28737 0.28789 0.29032 0.29390 0.29798 0.29928 0.30692 0.31446 0.31855 0.31949 0.32315 0.32428 0.32509 0.32691 0.32745 0.32828 0.32870 0.32897 0.32922 0.32933 0.32938 0.32961 0.32979 0.33009 0.33047 0.33059 0.33076 0.33116 0.33190 0.33308 0.33563 0.33803 0.34109 0.34141 0.34174 0.34220 0.35238 0.39776 0.51122 0.84569 RFO step: Lambda=-3.06453331D-08. 1 2 3 0.00154256 0.00000188 0.00000000 0.00000087 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D123 D124 D125 D126 D127 D128 2.64602 2.82542 2.36862 2.93312 2.93322 2.92608 2.10549 2.92485 2.09308 2.10025 2.92273 2.09971 2.09435 2.92321 2.09792 2.09306 2.92350 2.09299 2.09769 2.09768 2.09283 2.91764 2.09632 2.09149 2.87427 2.09842 2.08480 2.91322 2.94025 2.93813 2.10009 2.08649 2.08717 2.91812 2.09679 2.09470 2.92193 2.09257 2.09351 2.09082 2.08750 2.08884 2.08908 2.08966 2.08711 2.05943 1.91957 1.96926 1.88038 1.92609 1.87848 1.88698 1.95796 1.92782 1.89527 1.90976 1.90716 1.86330 1.96130 1.89664 1.91418 1.90450 1.92295 1.86135 1.94581 1.90441 1.92012 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0.00054 0.00050 0.00048 0.00051 0.00049 0.00046 0.00050 0.00011 0.00019 0.00024 0.00011 0.00020 0.00025 0.00002 0.00010 0.00015 -0.00005 0.00009 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00011 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 0.00003 -0.00016 0.00000 -0.00004 0.00003 0.00003 -0.00003 0.00001 0.00004 0.00003 -0.00005 0.00001 -0.00002 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00003 -0.00013 0.00008 -0.00011 -0.00023 0.00004 0.00008 0.00008 0.00016 0.00000 -0.00014 -0.00005 0.00010 0.00008 0.00001 0.00002 0.00012 -0.00014 -0.00009 0.00009 -0.00009 0.00014 -0.00003 -0.00002 0.00012 -0.00010 0.00001 0.00003 -0.00008 0.00001 -0.00004 0.00005 0.00004 -0.00007 0.00012 -0.00009 0.00006 0.00000 -0.00008 0.00001 0.00002 0.00000 0.00003 -0.00004 0.00005 0.00009 -0.00016 0.00003 -0.00016 -0.00015 -0.00053 -0.00035 -0.00037 0.00001 0.00007 0.00006 0.00002 0.00008 0.00006 0.00003 0.00009 0.00008 -0.00006 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00162 0.00158 0.00145 0.00161 0.00156 0.00144 0.00159 0.00155 0.00142 0.00010 0.00011 0.00010 0.00003 0.00005 0.00004 0.00004 0.00006 0.00005 0.00006 0.00006 0.00005 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00012 -0.00012 -0.00011 -0.00014 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00066 0.00079 0.00072 0.00071 0.00084 0.00076 0.00075 0.00088 0.00081 -0.00224 -0.00223 -0.00254 -0.00252 -0.00227 -0.00226 0.00020 0.00006 0.00000 0.00024 0.00009 0.00004 0.00013 -0.00001 -0.00006 -0.00074 -0.00069 -0.00073 -0.00063 -0.00058 -0.00062 -0.00075 -0.00070 -0.00074 -0.00121 -0.00113 -0.00106 -0.00124 -0.00116 -0.00109 -0.00107 -0.00099 -0.00093 0.00073 0.00068 0.00073 0.00076 0.00071 0.00076 0.00077 0.00072 0.00077 0.00022 0.00032 0.00037 0.00020 0.00030 0.00035 0.00011 0.00021 0.00026 2.64597 2.82550 2.36866 2.93314 2.93320 2.92609 2.10549 2.92486 2.09310 2.10026 2.92273 2.09972 2.09436 2.92323 2.09792 2.09307 2.92350 2.09300 2.09770 2.09769 2.09284 2.91776 2.09633 2.09148 2.87426 2.09841 2.08478 2.91328 2.94021 2.93813 2.10005 2.08649 2.08717 2.91809 2.09680 2.09472 2.92193 2.09259 2.09352 2.09083 2.08752 2.08886 2.08910 2.08967 2.08714 2.05927 1.91957 1.96922 1.88042 1.92612 1.87845 1.88700 1.95799 1.92785 1.89522 1.90977 1.90714 1.86330 1.96125 1.89669 1.91418 1.90451 1.92294 1.86135 1.94581 1.90443 1.92011 1.90307 1.92539 1.86298 1.94188 1.92051 1.90723 1.92449 1.90458 1.86335 1.93568 1.90496 1.92513 1.90531 1.92592 1.86530 1.98699 1.90678 1.91184 1.90793 1.89215 1.85341 1.96769 1.91353 1.96183 1.87039 1.89177 1.85293 1.89538 1.96253 1.86676 1.98773 1.87458 1.87088 2.15592 1.92481 2.20233 1.92317 1.82897 1.89710 1.93303 1.95837 1.91854 1.98526 1.89404 1.91637 1.90092 1.90988 1.85255 2.01830 1.89127 1.88930 1.90774 1.90432 1.84508 1.93741 1.94710 1.93549 1.88113 1.88196 1.87802 1.92337 1.95194 1.94558 1.87376 1.87220 1.89378 -0.00347 3.12197 1.97832 -2.22472 -0.17430 0.94846 3.08423 -1.16122 3.10727 -1.04014 0.99759 -1.09431 1.04147 3.07920 -0.95218 1.15728 -3.09730 -3.13590 -1.02644 1.00216 1.09182 -3.08191 -1.05331 1.08589 -1.05229 -3.07577 -3.04210 1.10289 -0.92058 -0.99190 -3.13009 1.12962 -0.96792 1.13509 -3.10976 -3.11392 -1.01091 1.02742 1.13487 -3.04531 -1.00697 0.97098 3.10926 -1.13328 -1.13398 1.00430 3.04495 3.11116 -1.03374 1.00691 0.96210 -1.13767 3.10117 -1.14171 3.04171 0.99736 3.10090 1.00114 -1.04321 -0.96172 1.13784 -3.10033 -3.09770 -0.99814 1.04688 1.14410 -3.03953 -0.99451 2.96404 0.88193 -1.17458 -1.18159 3.01949 0.96298 0.83162 -1.25048 2.97620 2.72631 -0.43196 -1.44992 1.67500 0.54308 -2.61519 2.95244 0.93687 -1.21428 -1.11484 -3.13041 1.00163 0.93431 -1.08126 3.05078 -3.06597 -0.94730 1.07048 1.01586 3.13452 -1.13088 -1.05292 1.06575 3.08353 -1.15169 2.98347 0.99029 1.01390 -1.13412 -3.12730 3.08480 0.93677 -1.05641 0.96537 -1.13301 3.05705 -1.14946 3.03534 0.94221 3.11565 1.01727 -1.07586 -3.12840 -1.04559 1.07802 -0.98909 1.09373 -3.06585 1.02078 3.10359 -1.05599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.007525 0.001542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.278031e-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 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 12 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 12 31 32 13 14 15 33 34 35 16 36 37 17 38 39 40 41 42 43 44 45 1.4002 1.4951 1.2534 1.5521 1.5522 1.5484 1.1142 1.5478 1.1076 1.1114 1.5466 1.1111 1.1083 1.5469 1.1102 1.1076 1.547 1.1076 1.11 1.11 1.1075 1.544 1.1093 1.1068 1.521 1.1104 1.1032 1.5416 1.5559 1.5548 1.1113 1.1041 1.1045 1.5442 1.1096 1.1085 1.5462 1.1073 1.1078 1.1064 1.1047 1.1054 1.1055 1.1058 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 12 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 10 10 29 9 9 9 12 12 31 13 13 13 14 14 15 1 1 2 1 1 1 11 11 34 11 11 11 16 16 36 11 11 11 17 17 38 14 14 14 40 40 41 15 15 15 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 14 15 33 15 33 33 2 10 10 11 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.9967 109.9834 112.8304 107.7381 110.3569 107.629 108.116 112.1826 110.4561 108.591 109.4211 109.2723 106.7593 112.3741 108.6694 109.6744 109.12 110.1769 106.6478 111.4869 109.1147 110.015 109.0375 110.3164 106.7413 111.2603 110.0369 109.2775 110.2656 109.1239 106.762 110.9048 109.146 110.301 109.1665 110.3481 106.8748 113.8482 109.248 109.5387 109.3145 108.4195 106.1881 112.7465 109.6504 112.4024 107.1607 108.3857 106.1561 108.5972 112.4529 106.96 113.8827 107.4013 107.1929 123.5241 110.2765 126.1922 110.1942 104.7871 108.7009 110.7463 112.2078 109.9255 113.7402 108.5267 109.7995 108.9127 109.4327 106.1423 115.6425 108.359 108.2469 109.3095 109.1028 105.7205 111.0023 111.5607 110.9 107.7802 107.8277 107.6024 110.1993 111.8403 111.4707 107.3536 107.2784 108.5038 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 D124 D125 D126 D127 13 13 12 12 12 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 31 31 32 32 14 14 14 15 15 15 33 33 33 13 13 13 15 15 15 33 33 33 13 13 13 14 14 14 33 33 33 11 11 11 36 36 36 37 37 37 11 11 11 38 38 38 39 39 1 1 1 1 1 3 3 3 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 10 11 34 35 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 29 30 10 29 30 10 29 30 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 31 32 12 31 32 12 31 32 1 2 1 2 1 2 1 34 35 1 34 35 1 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -0.1893 178.8845 113.3795 -127.4472 -9.9651 54.3419 176.7093 -66.5361 178.0323 -59.6003 57.1543 -62.701 59.6663 176.421 -54.5522 66.3099 -177.4612 -179.6723 -58.8101 57.4187 62.5588 -176.5791 -60.3502 62.1244 -60.3822 -176.3113 -174.3918 63.1015 -52.8275 -56.923 -179.4297 64.6413 -55.4633 65.0295 -178.1819 -178.4164 -57.9236 58.865 65.0208 -174.4863 -57.6978 55.6294 178.1439 -64.9347 -64.9733 57.5411 174.4625 178.2554 -59.2301 57.6913 55.1307 -65.1766 177.6902 -65.4075 174.2853 57.1521 177.6764 57.3692 -59.7641 -55.103 65.1921 -177.6352 -177.4854 -57.1904 59.9824 65.5516 -174.1534 -56.9806 169.7889 50.4858 -67.3394 -67.741 172.9559 55.1308 47.6055 -71.6976 170.4773 156.3346 -24.6222 -82.9284 96.1148 31.2466 -149.7102 169.1507 53.6751 -69.5733 -63.8891 -179.3646 57.387 53.5243 -61.9513 174.8003 -175.6249 -54.2371 61.3759 58.2403 179.6282 -64.7589 -60.2848 61.1031 176.716 -65.9176 171.005 56.8001 58.1632 -64.9141 -179.1191 176.8074 53.73 -60.4749 55.2698 -64.9555 175.1138 -65.9028 173.8719 53.9412 178.4696 58.2442 -61.6865 -179.2566 -59.9261 61.7449 -56.6817 62.6487 -175.6803 58.48 177.8104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,8,6,7,4,5,9,10,13,11,3,12,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s1s2s10;s1s11;s11;s11;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264643 0.000000 4.822960 4.438433 0.000000 5.121701 5.337324 1.542266 0.000000 6.094767 5.288430 1.543513 2.529196 0.000000 6.568447 6.769218 2.536927 1.534837 2.960173 0.000000 7.353427 6.730726 2.537494 2.959365 1.534726 2.532298 0.000000 7.553270 7.356176 2.972886 2.534328 2.535049 1.535072 1.535043 0.000000 3.587830 2.963862 1.541465 2.547183 2.523679 3.908494 3.893023 4.394204 0.000000 2.334932 2.457499 2.549310 3.145145 3.888161 4.531893 5.076528 5.399859 1.532026 0.000000 2.419655 3.683141 6.741718 6.851223 7.836828 8.348833 9.175748 9.261794 5.399874 4.513717 0.000000 1.376899 1.208955 3.873747 4.525502 5.000967 5.976558 6.344677 6.763143 2.497764 1.503485 3.384790 0.000000 1.461673 2.729498 6.182622 6.522014 7.354872 7.994818 8.688451 8.934474 4.832993 3.718978 1.536775 2.439243 0.000000 3.765405 4.852882 8.263440 8.391050 9.337022 9.883511 10.699138 10.803006 6.891233 5.979104 1.542510 4.748300 2.506359 0.000000 3.002202 3.493839 6.330799 6.499393 7.189120 8.020285 8.589064 8.723339 4.936914 4.484405 1.541813 3.423425 2.551868 2.565153 0.000000 4.915440 6.126291 9.130551 9.057112 10.172698 10.514888 11.490678 11.439797 7.829299 7.016055 2.548466 5.931180 3.862872 1.526335 3.175072 0.000000 3.688209 3.246613 6.713922 7.187060 7.368335 8.711151 8.861170 9.233927 5.211781 4.956554 2.581133 3.701188 3.065698 3.161141 1.525349 3.976538 0.000000 5.023850 4.672072 1.117347 2.172383 2.169803 2.778033 2.776328 3.337481 2.176393 2.703789 7.179022 4.089803 6.412972 8.668658 6.961603 9.640768 7.318502 0.000000 4.530647 5.178102 2.185093 1.105191 3.493392 2.174236 3.965064 3.490736 2.791620 2.807298 6.313327 4.187545 5.955474 7.828479 6.189409 8.490030 7.032422 2.509900 0.000000 5.232348 5.450739 2.182471 1.106422 2.810412 2.174033 3.376925 2.822704 2.770613 3.527426 6.622180 4.695553 6.531545 8.149481 6.085008 8.674780 6.814098 3.093939 1.767125 0.000000 6.226727 5.400316 2.184477 2.812748 1.106380 3.380420 2.174013 2.825364 2.748390 4.230879 7.678940 5.174518 7.397608 9.160757 6.847114 9.881690 7.012930 3.092739 3.820729 2.641497 0.000000 6.266003 5.091418 2.185706 3.492986 1.105616 3.964823 2.174033 3.491288 2.754825 4.104567 8.045047 5.030958 7.437166 9.491588 7.384925 10.437034 7.348929 2.503705 4.341481 3.819198 1.767911 0.000000 6.737630 6.969944 2.825776 2.175820 3.393700 1.106826 2.831400 2.174880 4.246692 4.654653 8.718241 6.153998 8.195292 10.236575 8.544660 10.964004 9.215664 2.607769 2.489486 3.088272 4.078071 4.222301 0.000000 7.018806 7.487824 3.495612 2.174892 3.959831 1.105843 3.490413 2.176342 4.715069 5.198624 8.637346 6.605585 8.422421 10.148391 8.344544 10.644851 9.182249 3.790170 2.507776 2.487627 4.199441 5.008241 1.767845 0.000000 8.242519 7.428033 3.496208 3.958798 2.174447 3.490536 1.105938 2.176451 4.692930 5.997348 9.968293 7.168199 9.524270 11.475058 9.261337 12.247727 9.424060 3.788044 5.008004 4.195185 2.486059 2.508318 3.838653 4.328249 0.000000 7.548468 6.930828 2.826897 3.393972 2.175409 2.831922 1.106911 2.175095 4.232137 5.216758 9.558613 6.533208 8.912324 11.071617 9.111889 11.956833 9.366387 2.606460 4.224648 4.076003 3.087860 2.486972 2.682602 3.838892 1.767806 0.000000 7.741195 7.539860 3.411373 2.831145 2.832233 2.174498 2.174427 1.106866 4.612640 5.728695 9.211857 6.983136 9.057751 10.736962 8.532139 11.259494 9.055001 4.050097 3.831626 2.670124 2.673549 3.833703 3.087132 2.482893 2.482761 3.087247 0.000000 8.550426 8.394743 3.969187 3.492198 3.492601 2.177092 2.176965 1.105528 5.443450 6.381044 10.305118 7.784385 9.954542 11.847067 9.805420 12.472010 10.336153 4.144339 4.328034 3.831500 3.833612 4.327916 2.483729 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9.486910 10.407354 5.105046 4.882527 4.399908 4.402864 3.090911 1.808359 0.000000 4.016741 5.370064 8.966669 9.211635 10.172859 10.677882 11.518554 11.698297 7.630944 6.407700 2.179252 5.156862 2.684305 1.109571 3.544083 2.174036 4.174890 9.155216 8.556976 9.159315 10.164659 10.237535 10.864319 10.990941 12.356329 11.725602 11.750564 12.713142 7.615517 7.786614 6.750564 6.326765 2.484851 2.403713 3.152646 0.000000 4.192339 4.779506 8.804610 9.240280 9.809299 10.768531 11.261123 11.592320 7.332393 6.380225 2.194989 4.952740 2.762895 1.108468 2.898681 2.179961 2.877484 9.102838 8.774304 9.090320 9.693745 9.757132 11.048581 11.183858 11.983175 11.549920 11.563192 12.658682 7.185716 7.318967 6.884808 6.488596 3.089526 3.042849 2.661705 1.773061 0.000000 3.971700 4.754620 7.522613 7.562478 8.426349 9.064090 9.798214 9.817166 6.188539 5.521591 2.174429 4.566811 3.507733 2.877394 1.107343 2.811346 2.179298 8.158873 7.200317 7.071781 8.025637 8.673400 9.622479 9.275936 10.472666 10.345588 9.531672 10.885018 5.626135 6.546203 6.409159 5.243138 2.427679 4.342654 3.872997 3.859110 3.322119 0.000000 2.657689 3.272184 5.773972 5.911207 6.711379 7.440160 8.092177 8.180383 4.425915 3.800987 2.173319 2.955957 2.774452 3.540255 1.107836 4.124716 2.176986 6.401460 5.598597 5.502335 6.388287 6.958400 7.964499 7.753360 8.797528 8.602204 7.975268 9.257951 3.916554 4.820613 4.748023 3.603093 2.471193 3.786491 3.115016 4.341097 3.885066 1.765863 0.000000 5.158875 6.627658 9.660374 9.593614 10.802154 11.044920 12.111540 12.045955 8.384279 7.314499 2.830088 6.281498 4.222770 2.198502 3.424917 1.106414 4.388123 10.086067 8.964918 9.275448 10.569139 11.057230 11.437099 11.158053 12.911041 12.511860 11.888242 13.063585 8.067821 8.758975 7.916569 6.933981 2.599910 4.376607 4.847382 2.564209 3.106804 2.938706 4.243236 0.000000 5.370687 6.223413 9.608511 9.729408 10.559364 11.241961 11.968916 12.053089 8.207381 7.379351 2.912685 6.191759 4.323162 2.204213 2.857149 1.104655 3.247394 10.129681 9.278936 9.322073 10.220799 10.704462 11.715860 11.461921 12.656141 12.444117 11.817624 13.121057 7.765141 8.429329 8.111403 7.180326 3.265566 4.788935 4.579469 3.104331 2.528879 2.319185 3.887328 1.786296 0.000000 5.970842 7.055156 10.657725 10.805113 11.730791 12.304649 13.126345 13.232936 9.265140 8.237523 3.550277 6.984466 4.706189 2.196414 4.162424 1.105364 4.565954 11.033630 10.233969 10.531625 11.518135 11.835354 12.656776 12.530361 13.881499 13.490004 13.104793 14.281789 8.990551 9.447928 8.790625 8.061056 3.798213 4.774809 5.005252 2.484694 2.541417 3.867920 5.192277 1.787409 1.783426 0.000000 4.596785 4.035826 7.172377 7.626661 7.702925 9.132491 9.196686 9.543538 5.716092 5.555447 3.565572 4.482033 4.188151 4.165937 2.189368 4.498573 1.105494 7.871102 7.584052 7.119848 7.208422 7.696064 9.727826 9.571855 9.673819 9.791934 9.220451 10.649097 5.054298 5.710493 6.508052 5.704563 4.343241 5.231037 3.882227 5.214042 3.909275 2.498059 2.506588 5.073811 3.798227 5.325165 0.000000 4.584606 4.368523 8.196082 8.694318 8.910258 10.237467 10.421746 10.805333 6.674380 6.172097 2.914708 4.827025 3.626904 2.868483 2.210375 3.268328 1.105802 8.725101 8.479968 8.334967 8.572537 8.836396 10.703618 10.687106 10.985257 10.888586 10.601530 11.908655 6.236411 6.602437 6.952551 6.347346 3.887446 4.461754 3.248854 3.902428 2.334393 2.561232 3.111264 4.119787 2.714652 3.893838 1.781616 0.000000 3.495159 2.656872 6.590280 7.265861 7.270100 8.793986 8.797362 9.302924 5.046123 4.666165 2.922131 3.319823 2.929011 3.558454 2.204708 4.472290 1.104451 7.075370 7.135654 7.012649 7.021281 7.122855 9.206003 9.358272 9.361603 9.210913 9.185472 10.402177 4.710752 4.861723 5.434026 5.047614 3.917012 3.933244 2.304401 4.405335 3.118061 3.107645 2.538369 5.149294 4.156488 5.240776 1.779668 1.793827 0.000000 1.1885683 0.1320769 0.1303483 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= 219 219 219 219 219 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 10504 LenP2D= 32865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.67D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.365124363214 -737.428845841202 -0.063721477987 -737.739840086716 -0.310994245514 -736.702320901615 1.037519185100 -737.737204083736 -1.034883182120 -737.855521419234 -0.118317335498 -737.856750287157 -0.001228867923 -737.856983480466 -0.000233193309 -737.857009255847 -0.000025775382 -737.856853159736 0.000156096111 -737.856853397469 -0.000000237733 -737.856853428344 -0.000000030875 -737.856853553790 -0.000000125446 -737.856853586401 -0.000000032612 -737.856853586935 -0.000000000533 -737.856853586968 -0.000000000033 -737.856853586987 -0.000000000019 -737.856853587 17 7.345793095455e+02 -4.224682023658e+03 1.498422775874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29105101e-02 3.74629260e-01 -5.21349604e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002361460 0.005495881 -0.015463774 -0.006355365 -0.028670577 0.061983067 -0.005212806 0.002286384 0.007046090 -0.000423487 -0.003026199 -0.004914346 0.002293662 -0.004426578 -0.000525689 0.000937530 0.005998995 -0.006117195 0.005698386 0.000556481 0.006436546 0.006620449 0.001452763 -0.001301383 0.005105867 -0.007250564 0.004155684 0.007090137 0.003442719 -0.003784569 -0.002865369 -0.002375983 -0.007117974 0.012901314 0.019626642 -0.054292532 -0.005132383 -0.000080206 -0.005191441 -0.001710306 -0.003475289 0.000138005 0.005029833 0.007295312 -0.002126193 -0.004979149 0.002731460 0.001663258 0.002648655 -0.006646348 0.005262558 -0.000865202 0.002191746 0.001429656 -0.000438019 -0.000163109 -0.001903554 -0.000148711 0.001279894 0.003030437 -0.001306408 0.002758030 -0.000135415 -0.000943785 -0.001910663 0.000593066 0.000200061 -0.002317930 0.000089757 0.000346651 0.001282381 -0.001176563 0.001314101 0.000275177 0.001088107 -0.000502279 -0.001415214 -0.001800866 -0.001689349 0.001087416 0.001196679 0.001615109 0.000188408 -0.000592114 0.000451581 0.001948670 -0.001058620 -0.000043713 0.000105513 -0.002436943 0.000185822 0.000356826 0.003404591 -0.003947550 -0.004405915 0.005186762 -0.002806953 -0.005049143 0.003356763 -0.006907325 0.001338616 0.001693791 -0.001269378 0.000562674 -0.000968533 0.000547575 -0.000318226 -0.001123279 -0.000461377 -0.000108922 -0.001237779 0.001068138 -0.000274060 -0.000851199 -0.000424920 0.000901478 0.000466846 0.002509558 0.001822286 -0.006015778 0.000759935 0.003555970 0.003836728 -0.006493408 -0.000031696 0.000142923 0.001389170 0.004190849 0.005022094 -0.006577353 -0.000436577 0.002131250 0.000429601 -0.000349368 0.000781080 0.061983067 0.008511532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.867532976610 -737.867580901124 -0.000047924514 -737.867580887174 0.000000013951 -737.867581079514 -0.000000192341 -737.867581100800 -0.000000021285 -737.867581104024 -0.000000003224 -737.867581104079 -0.000000000056 -737.867581104129 -0.000000000050 -737.867581104 8 7.339094630488e+02 -4.175984432104e+03 1.474519953921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797773 -18.754967 -10.022938 -9.943755 -9.907506 -9.902937 -9.894938 -9.894571 -9.889164 -9.886717 -9.885170 -9.884413 -9.884145 -9.883996 -9.883552 -9.882900 -9.871908 -0.998001 -0.922797 -0.751862 -0.740365 -0.712265 -0.672246 -0.666863 -0.660142 -0.645471 -0.595293 -0.568469 -0.553866 -0.538950 -0.515449 -0.492490 -0.487201 -0.483561 -0.445410 -0.429185 -0.421260 -0.415014 -0.405171 -0.398627 -0.385924 -0.381756 -0.378695 -0.370469 -0.357415 -0.355526 -0.353935 -0.342176 -0.339556 -0.323713 -0.317982 -0.317167 -0.312322 -0.304954 -0.303910 -0.295654 -0.291540 -0.289961 -0.280223 -0.277748 -0.271718 -0.270887 -0.265745 -0.251373 -0.247425 -0.245090 -0.223510 -0.040053 0.053710 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13241 0.85927 0.94985 0.90371 0.98736 1.23893 1.18636 0.17451 0.46385 0.37184 1.13252 0.85916 0.97462 0.85901 1.29562 1.02713 1.05629 0.43409 0.35261 0.25595 1.17435 0.81413 0.72248 0.55570 0.85932 0.88107 0.86737 -0.00564 0.08290 0.00772 1.17430 0.81422 0.72209 0.63622 0.87503 0.88108 0.89901 0.10685 0.15491 0.18612 1.17431 0.81420 0.72194 0.63694 0.86109 0.91518 0.87668 0.07182 0.22473 0.15214 1.17430 0.81424 0.72221 0.63082 0.85569 0.91531 0.88075 0.06865 0.19790 0.14414 1.17430 0.81424 0.72252 0.62732 0.87211 0.88286 0.89710 0.11839 0.14251 0.15063 1.17431 0.81428 0.72378 0.62055 0.89898 0.88200 0.86981 0.15478 0.14740 0.09676 1.17429 0.81419 0.72140 0.65562 0.85606 0.92879 0.87504 0.06879 0.22964 0.11582 1.17423 0.81414 0.72420 0.65790 0.85321 0.92848 0.90675 0.08653 0.23046 0.15952 1.17436 0.81413 0.72692 0.55749 0.85501 0.85702 0.89720 0.01793 0.01565 0.06773 1.17469 0.81388 0.80685 0.26568 0.87804 0.73256 0.80786 0.05112 0.15938 0.06948 1.17443 0.81406 0.74424 0.66026 0.67710 0.92615 0.97503 0.03331 0.13079 0.22207 1.17430 0.81427 0.72194 0.63184 0.85186 0.88011 0.92056 0.07860 0.12705 0.19245 1.17430 0.81426 0.72192 0.64945 0.91666 0.89021 0.84725 0.18033 0.16686 0.04939 1.17425 0.81436 0.72388 0.69238 0.89987 0.88300 0.91998 0.19656 0.16763 0.23924 1.17423 0.81439 0.72235 0.69519 0.91878 0.91960 0.87027 0.22749 0.23161 0.15007 0.51518 0.30041 0.51772 0.27265 0.51259 0.29901 0.51271 0.29649 0.51503 0.28446 0.51333 0.29712 0.51508 0.28814 0.51509 0.28825 0.51355 0.29465 0.51331 0.29893 0.51538 0.28607 0.51260 0.28252 0.51100 0.25701 0.50568 0.25614 0.51028 0.23185 0.51484 0.28055 0.51554 0.27060 0.50849 0.25418 0.51444 0.29190 0.51398 0.27790 0.51579 0.27509 0.51455 0.27495 0.51059 0.27741 0.51228 0.26288 0.51093 0.27277 0.51095 0.27638 0.51259 0.27602 0.50938 0.23649 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268096 -0.247010 0.040615 -0.449834 -0.449031 -0.404024 -0.401995 -0.382661 -0.439627 -0.535424 0.016567 0.240452 -0.357445 -0.392982 -0.410639 -0.711151 -0.724002 0.184416 0.209635 0.188396 0.190799 0.200517 0.189555 0.196774 0.196663 0.191805 0.187755 0.198551 0.204881 0.231989 0.238179 0.257864 0.204609 0.213856 0.237330 0.193652 0.208121 0.209114 0.210493 0.211997 0.224837 0.216298 0.212672 0.211396 0.254132 0.00000 -8.27019566e-02 3.41678448e-01 -5.72508061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2102 0.8685 -1.4552 1.7076 -96.9231 -108.0294 -110.3232 -0.6163 2.0973 3.8987 8.1688 -2.9375 -5.2313 -0.6163 2.0973 3.8987 -20.1707 -17.2034 9.1374 9.3014 -15.8451 -5.0074 9.7168 -2.6621 -2.6084 -2.7759 -10162.3782 -681.7681 -783.1654 10.3157 54.7556 -26.4235 39.0377 35.6895 32.8141 -1833.9978 -1846.3650 -236.9113 25.0941 14.9222 -12.8534 0 -737.8675811 8.002E-9 1.125E-5 6.0732961,-2.1839606,-3.8893355,-0.4582345,1.5592588,2.8985947 C01 [X(C15H28O2)] -0.082702 0.3416784 -0.5725081 @ 0.000043485 0.000019019 -0.000006580 0.000006239 -0.000006529 0.000011487 0.000001777 -0.000008112 -0.000003646 0.000000639 -0.000000445 0.000001951 -0.000006674 -0.000009843 -0.000005695 -0.000003043 -0.000000178 0.000000005 -0.000002581 -0.000003685 -0.000006152 -0.000000140 -0.000008553 0.000004131 0.000010696 0.000004060 0.000013421 -0.000015959 -0.000014462 -0.000021533 -0.000031279 0.000027094 0.000002095 -0.000036958 0.000015447 -0.000024239 -0.000017529 -0.000012153 -0.000009001 -0.000004945 0.000027737 0.000002969 0.000025580 -0.000022340 -0.000002092 0.000005871 -0.000008696 0.000007223 -0.000038031 0.000007297 -0.000011415 -0.000001693 0.000001478 -0.000007439 -0.000003666 0.000004715 -0.000004772 0.000000926 -0.000001526 0.000008102 0.000002215 -0.000008619 0.000002153 -0.000000681 -0.000014357 -0.000002495 0.000001076 0.000001308 -0.000004766 -0.000001088 0.000006351 0.000000355 0.000001854 -0.000012097 -0.000000371 -0.000000617 -0.000010818 -0.000007208 0.000002682 -0.000004600 0.000005564 0.000007216 -0.000004298 0.000000615 -0.000003428 -0.000001895 -0.000000828 0.000000176 -0.000007357 -0.000009014 0.000007510 0.000005526 0.000004986 0.000001195 0.000004634 -0.000004069 0.000005949 -0.000005067 0.000015370 -0.000001033 0.000002315 0.000000111 0.000002558 0.000002749 -0.000007896 0.000009896 0.000010100 -0.000009094 -0.000010595 0.000000046 0.000007515 0.000006859 0.000009241 0.000012595 0.000009722 0.000011192 -0.000001375 -0.000001396 0.000016589 0.000002652 0.000004658 0.000010104 0.000016636 -0.000005387 0.000001280 0.000007697 0.000018614 -0.000013681 0.000012472 -0.000006671 -0.000006341 -0.000005932 0.000015998 -0.000002629 0.000015504 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,8,6,7,4,5,9,10,13,11,3,12,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s1s2s10;s1s11;s11;s11;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000251241 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,14,15,8,6,7,4,5,9,10,13,11,3,12,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s1s2s10;s1s11;s11;s11;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1621.inp" -scrdir="/scratch/" chk=000251241-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 000251241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000074 0.077324 0.025828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.047951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.6874346639 226 520 226 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,8,6,7,4,5,9,10,13,11,3,12,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s1s2s10;s1s11;s11;s11;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338857 0.000000 4.977140 4.422295 0.000000 5.312412 5.351693 1.552140 0.000000 6.264646 5.274047 1.552194 2.542663 0.000000 6.774285 6.801093 2.572695 1.547762 2.976109 0.000000 7.545531 6.739757 2.574695 2.981542 1.546640 2.548345 0.000000 7.762386 7.374839 3.013964 2.557813 2.553563 1.546896 1.547048 0.000000 3.735650 2.932699 1.548417 2.582976 2.545401 3.958766 3.935158 4.443587 0.000000 2.397945 2.477093 2.591247 3.138726 3.944678 4.574763 5.162549 5.453916 1.543951 0.000000 2.490656 3.819809 7.126710 7.328224 8.262330 8.838305 9.628410 9.767276 5.763250 4.689111 0.000000 1.400213 1.253420 3.935793 4.592462 5.082054 6.067227 6.446401 6.859697 2.552100 1.520997 3.499814 0.000000 1.495147 2.807842 6.353765 6.768043 7.541937 8.249869 8.896663 9.186911 4.998447 3.802286 1.541610 2.482246 0.000000 3.838098 4.942658 8.609835 8.870193 9.718924 10.378531 11.113781 11.304400 7.209604 6.134372 1.555916 4.835780 2.515419 0.000000 3.047904 3.677437 6.772267 6.980049 7.703671 8.514933 9.118913 9.262903 5.363314 4.653040 1.554790 3.557639 2.573865 2.607122 0.000000 5.068710 6.214711 9.643770 9.749552 10.714587 11.248506 12.096050 12.167675 8.270144 7.268011 2.596152 6.071180 3.921273 1.544204 3.127841 0.000000 3.850254 3.541466 7.135866 7.616453 7.844200 9.155949 9.346682 9.706689 5.627753 5.198321 2.624670 3.942018 3.203665 3.165345 1.546218 3.741621 0.000000 5.148836 4.659356 1.114177 2.168935 2.167536 2.813456 2.813458 3.382108 2.170684 2.798057 7.486049 4.150514 6.529033 8.919483 7.336522 10.061367 7.710455 0.000000 4.732124 5.222828 2.199456 1.107612 3.510976 2.182297 3.987318 3.511782 2.840159 2.802639 6.783139 4.263003 6.217809 8.311350 6.629579 9.194830 7.441316 2.506626 0.000000 5.424466 5.446441 2.178140 1.111406 2.820019 2.183189 3.393656 2.837862 2.793193 3.461425 7.153316 4.741144 6.808115 8.706404 6.604573 9.448197 7.240124 3.084056 1.780998 0.000000 6.396673 5.371091 2.179003 2.819100 1.111119 3.385540 2.180014 2.829974 2.760109 4.234954 8.145817 5.237827 7.609742 9.605209 7.396617 10.481219 7.492353 3.083591 3.834384 2.640940 0.000000 6.409248 5.065227 2.189962 3.505586 1.108281 3.984610 2.191539 3.515474 2.763339 4.184706 8.407294 5.109481 7.574732 9.786393 7.866706 10.863676 7.817047 2.498054 4.357873 3.828219 1.780015 0.000000 6.933168 7.005928 2.851275 2.180225 3.387635 1.110170 2.825650 2.178463 4.287822 4.733305 9.158298 6.249641 8.419370 10.665878 8.999308 11.632674 9.647942 2.637702 2.494842 3.095422 4.067897 4.218692 0.000000 7.226140 7.521747 3.528931 2.189938 3.982233 1.107599 3.512117 2.193040 4.765878 5.212229 9.155366 6.685899 8.700740 10.700423 8.836613 11.462777 9.610916 3.821528 2.513509 2.505552 4.212775 5.033197 1.779788 0.000000 8.431173 7.425281 3.530365 3.986660 2.189208 3.511583 1.107565 2.192498 4.730796 6.078050 10.427785 7.266175 9.728520 11.894733 9.811144 12.852386 9.917660 3.821515 5.035468 4.219803 2.501336 2.527051 3.836712 4.358264 0.000000 7.719386 6.945767 2.855455 3.394572 2.181265 2.828148 1.110049 2.179629 4.267126 5.327363 9.954385 6.634759 9.080634 11.412342 9.596855 12.487833 9.837907 2.640326 4.222234 4.076499 3.094317 2.506726 2.652318 3.838531 1.779902 0.000000 7.924903 7.517312 3.420855 2.836493 2.832149 2.179783 2.180181 1.110047 4.629598 5.719441 9.727466 7.038559 9.304296 11.268612 9.070320 12.020845 9.496013 4.065502 3.838173 2.664726 2.655709 3.839903 3.091602 2.504662 2.503179 3.092504 0.000000 8.766172 8.423895 4.019807 3.518910 3.515887 2.192751 2.193486 1.107477 5.499843 6.454330 10.812249 7.891329 10.210216 12.351617 10.343304 13.216352 10.810529 4.206940 4.351815 3.847752 3.840811 4.359654 2.501350 2.536467 2.537931 2.502404 1.781129 0.000000 3.947397 3.140759 2.181901 2.827447 2.803220 4.249008 4.234153 4.597002 1.109323 2.178847 5.590364 2.862844 5.101823 7.054536 4.913829 7.959918 5.146420 3.089714 3.192916 2.580880 2.556563 3.138549 4.819370 4.924503 4.900345 4.807438 4.512452 5.700268 0.000000 4.053995 2.610371 2.183765 3.530845 2.723192 4.750763 4.184663 5.018591 1.106769 2.165315 6.026606 2.691312 5.123554 7.359178 5.628664 8.510456 5.613243 2.528534 3.860247 3.785701 3.017555 2.475842 4.973889 5.661544 4.836170 4.415115 5.253623 6.036358 1.772037 0.000000 2.820413 3.013201 2.771930 3.390151 4.192185 4.607584 5.227136 5.577369 2.184017 1.110437 5.290586 2.131473 4.186412 6.643684 5.505424 7.879768 6.049643 2.518652 2.939356 4.008870 4.733922 4.353020 4.499562 5.296813 6.202532 5.158273 6.042040 6.478044 3.095257 2.578025 0.000000 2.451997 3.279578 2.939965 2.906005 4.373394 4.356256 5.448569 5.426458 2.213417 1.103231 4.550926 2.142214 3.926663 6.063573 4.531994 7.048528 5.367402 3.266334 2.298863 3.098798 4.551740 4.844839 4.607428 4.777002 6.412585 5.691558 5.610811 6.404270 2.520003 3.100105 1.769733 0.000000 2.645572 4.468386 7.176843 7.152764 8.413966 8.608407 9.683895 9.655429 5.955702 4.770325 1.111319 3.855445 2.147347 2.165671 2.161918 2.817167 3.541213 7.531090 6.490671 6.972809 8.310576 8.689492 8.926047 8.804442 10.541812 10.008906 9.615063 10.662645 5.792250 6.397303 5.334125 4.386724 0.000000 2.072974 3.608396 6.948196 7.325695 8.226837 8.740289 9.509239 9.778544 5.703370 4.362545 2.191240 3.193556 1.104121 2.708603 3.532902 4.151534 4.202794 6.975349 6.663812 7.482373 8.402464 8.255520 8.793453 9.168365 10.394103 9.589649 9.985119 10.757239 5.950965 5.830309 4.500508 4.450365 2.501490 0.000000 2.124688 2.321204 6.438131 7.079897 7.477508 8.569970 8.901417 9.365605 4.992800 4.016462 2.209878 2.521520 1.104484 2.862875 2.836147 4.316579 2.888522 6.604677 6.668936 7.128771 7.542533 7.356413 8.736536 9.131083 9.656806 9.076594 9.486910 10.407354 5.105046 4.882528 4.399908 4.402864 3.090911 1.808359 0.000000 4.016741 5.370064 8.966668 9.211635 10.172859 10.677882 11.518554 11.698296 7.630943 6.407700 2.179251 5.156862 2.684305 1.109571 3.544082 2.174037 4.174890 9.155215 8.556976 9.159315 10.164659 10.237534 10.864318 10.990940 12.356329 11.725601 11.750564 12.713142 7.615517 7.786614 6.750563 6.326764 2.484850 2.403713 3.152646 0.000000 4.192340 4.779507 8.804610 9.240281 9.809300 10.768532 11.261124 11.592320 7.332393 6.380226 2.194990 4.952741 2.762896 1.108468 2.898681 2.179962 2.877484 9.102838 8.774305 9.090320 9.693745 9.757132 11.048581 11.183858 11.983175 11.549920 11.563193 12.658682 7.185716 7.318968 6.884808 6.488596 3.089526 3.042849 2.661705 1.773062 0.000000 3.971699 4.754619 7.522612 7.562478 8.426349 9.064090 9.798214 9.817165 6.188538 5.521591 2.174429 4.566810 3.507733 2.877394 1.107343 2.811346 2.179298 8.158872 7.200317 7.071781 8.025637 8.673399 9.622479 9.275936 10.472666 10.345587 9.531672 10.885018 5.626135 6.546203 6.409159 5.243137 2.427679 4.342653 3.872997 3.859110 3.322119 0.000000 2.657688 3.272184 5.773971 5.911208 6.711380 7.440160 8.092178 8.180383 4.425915 3.800987 2.173319 2.955957 2.774451 3.540255 1.107836 4.124716 2.176986 6.401460 5.598597 5.502335 6.388288 6.958400 7.964499 7.753360 8.797528 8.602204 7.975269 9.257951 3.916555 4.820614 4.748023 3.603093 2.471193 3.786490 3.115016 4.341097 3.885066 1.765862 0.000000 5.158874 6.627658 9.660374 9.593615 10.802154 11.044920 12.111540 12.045955 8.384279 7.314499 2.830088 6.281498 4.222770 2.198502 3.424917 1.106413 4.388123 10.086067 8.964918 9.275448 10.569139 11.057230 11.437099 11.158053 12.911041 12.511860 11.888242 13.063586 8.067822 8.758975 7.916569 6.933981 2.599910 4.376606 4.847381 2.564209 3.106804 2.938706 4.243235 0.000000 5.370687 6.223414 9.608510 9.729408 10.559364 11.241961 11.968916 12.053089 8.207381 7.379351 2.912685 6.191758 4.323162 2.204213 2.857149 1.104655 3.247394 10.129680 9.278936 9.322073 10.220799 10.704462 11.715860 11.461921 12.656141 12.444116 11.817624 13.121057 7.765141 8.429329 8.111403 7.180325 3.265566 4.788935 4.579469 3.104331 2.528879 2.319185 3.887328 1.786296 0.000000 5.970842 7.055156 10.657724 10.805113 11.730791 12.304649 13.126345 13.232935 9.265139 8.237523 3.550276 6.984466 4.706189 2.196414 4.162424 1.105363 4.565954 11.033629 10.233969 10.531625 11.518135 11.835354 12.656776 12.530361 13.881499 13.490004 13.104792 14.281789 8.990551 9.447928 8.790625 8.061055 3.798213 4.774809 5.005252 2.484695 2.541417 3.867919 5.192277 1.787408 1.783425 0.000000 4.596785 4.035826 7.172376 7.626661 7.702925 9.132491 9.196686 9.543537 5.716091 5.555447 3.565572 4.482032 4.188150 4.165936 2.189367 4.498573 1.105493 7.871101 7.584051 7.119848 7.208422 7.696063 9.727825 9.571854 9.673818 9.791933 9.220450 10.649097 5.054298 5.710493 6.508051 5.704562 4.343241 5.231036 3.882226 5.214042 3.909275 2.498058 2.506588 5.073811 3.798227 5.325165 0.000000 4.584606 4.368524 8.196082 8.694318 8.910259 10.237468 10.421746 10.805333 6.674380 6.172097 2.914708 4.827025 3.626904 2.868483 2.210375 3.268328 1.105802 8.725101 8.479969 8.334968 8.572537 8.836396 10.703618 10.687106 10.985257 10.888586 10.601530 11.908655 6.236412 6.602438 6.952551 6.347346 3.887447 4.461754 3.248854 3.902428 2.334393 2.561232 3.111264 4.119787 2.714652 3.893837 1.781616 0.000000 3.495159 2.656873 6.590280 7.265861 7.270101 8.793987 8.797362 9.302924 5.046122 4.666165 2.922131 3.319822 2.929011 3.558453 2.204708 4.472290 1.104451 7.075370 7.135654 7.012649 7.021281 7.122855 9.206003 9.358271 9.361603 9.210913 9.185472 10.402177 4.710753 4.861723 5.434026 5.047614 3.917012 3.933243 2.304401 4.405335 3.118060 3.107645 2.538369 5.149293 4.156487 5.240775 1.779668 1.793827 0.000000 C15H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,8,6,7,4,5,9,10,13,11,3,12,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s1s2s10;s1s11;s11;s11;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1885683 0.1320769 0.1303483 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= 12561 NPrTT= 61866 LenC2= 10504 LenP2D= 32865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.67D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.386001735692 -737.550575640998 -0.164573905306 -737.671429629188 -0.120853988190 -736.582492244584 1.088937384605 -737.754161572959 -1.171669328375 -737.856773131681 -0.102611558723 -737.866497889127 -0.009724757445 -737.867244499460 -0.000746610333 -737.867320365306 -0.000075865847 -737.867474331629 -0.000153966323 -737.867473536236 0.000000795393 -737.867474712193 -0.000001175957 -737.867474789313 -0.000000077120 -737.867474825238 -0.000000035925 -737.867474828096 -0.000000002858 -737.867474828136 -0.000000000041 -737.867474828159 -0.000000000022 -737.867474828 17 7.339098476404e+02 -4.175984840836e+03 1.474520083704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861199. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.62D+02 5.09D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.03D+02 3.77D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.51D-01 3.25D-02. 135 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 5.37D-05 5.11D-04. 55 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.96D-09 3.11D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.04D-13 2.34D-08. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.01D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 599 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.295 -5.100 151.526 -1.860 1.997 138.485 266.660 -6.137 273.213 -0.830 3.471 234.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3013.500S Fri Feb 9 13:45:13 2018 -18.79778 -18.75496 -10.02293 -9.94375 -9.90750 -9.90294 -9.89494 -9.89456 -9.88916 -9.88672 -9.88516 -9.88440 -9.88414 -9.88399 -9.88356 -9.88289 -9.87191 -0.99800 -0.92280 -0.75185 -0.74037 -0.71226 -0.67225 -0.66686 -0.66015 -0.64547 -0.59529 -0.56847 -0.55387 -0.53895 -0.51544 -0.49249 -0.48720 -0.48356 -0.44541 -0.42918 -0.42126 -0.41500 -0.40516 -0.39863 -0.38592 -0.38176 -0.37870 -0.37047 -0.35742 -0.35553 -0.35394 -0.34217 -0.33955 -0.32373 -0.31798 -0.31716 -0.31232 -0.30495 -0.30391 -0.29565 -0.29154 -0.28996 -0.28022 -0.27775 -0.27172 -0.27089 -0.26575 -0.25137 -0.24743 -0.24509 -0.22351 -0.04005 0.05371 0.07863 0.08674 0.09231 0.09564 0.10165 0.10600 0.10824 0.11481 0.11762 0.12284 0.13274 0.13657 0.13733 0.14149 0.14898 0.15065 0.15382 0.15656 0.15935 0.16363 0.16451 0.17387 0.17496 0.18101 0.18554 0.18716 0.19041 0.19278 0.19688 0.20225 0.20269 0.21121 0.21184 0.21767 0.21925 0.22312 0.22759 0.23598 0.23867 0.24363 0.25008 0.25297 0.26315 0.26931 0.27565 0.28209 0.29157 0.30151 0.30576 0.31057 0.31211 0.31994 0.32809 0.33255 0.33681 0.34240 0.35323 0.35504 0.36450 0.37456 0.37677 0.38448 0.38667 0.40440 0.41107 0.42251 0.42679 0.43977 0.44870 0.45856 0.46500 0.47535 0.48116 0.49046 0.49379 0.49902 0.50269 0.51057 0.52591 0.52951 0.54227 0.54850 0.55322 0.58518 0.61044 0.63874 0.65678 0.70728 0.71571 0.74457 0.77658 0.78363 0.81589 0.84712 0.85994 0.86343 0.87045 0.89327 0.91463 0.92798 0.93656 0.95594 0.96606 0.98262 0.99384 1.00595 1.01281 1.02859 1.03263 1.05816 1.06095 1.06459 1.06936 1.07030 1.10298 1.11538 1.12427 1.13385 1.14440 1.14870 1.15736 1.16486 1.17181 1.18161 1.18536 1.20005 1.20893 1.21359 1.23554 1.27295 1.28970 1.31097 1.35542 1.37316 1.42008 1.44716 1.45550 1.53233 1.70161 1.76378 22.40749 22.47285 22.49078 22.58019 22.58484 22.59397 22.61014 22.63955 22.65244 22.66721 22.67420 22.67747 22.68262 22.69668 22.70222 41.52647 41.55803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268115 -0.247066 0.040502 -0.449690 -0.448992 -0.403891 -0.401955 -0.382756 -0.439529 -0.535536 0.016381 0.240535 -0.357332 -0.392874 -0.410762 -0.711223 -0.723935 0.184431 0.209618 0.188334 0.190779 0.200522 0.189521 0.196758 0.196671 0.191776 0.187743 0.198543 0.204876 0.231979 0.238204 0.257876 0.204653 0.213871 0.237310 0.193658 0.208107 0.209154 0.210493 0.212025 0.224855 0.216312 0.212669 0.211381 0.254120 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 O O C C C C C C C C C C C C C C C -0.268115 -0.247066 0.224933 -0.051737 -0.057691 -0.017612 -0.013508 0.003530 -0.002674 -0.039456 0.221034 0.240535 0.093848 0.008891 0.008884 -0.058031 -0.045765 0.00000 7.81736844e-02 -6.64417113e-01 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307.1031 317.5649 364.6116 423.0023 428.5799 440.5284 460.4818 487.6569 518.3639 536.9692 578.7471 664.3541 741.0591 756.5684 764.0392 780.8844 784.0207 814.2903 834.2903 844.1897 869.0553 888.7618 907.7197 909.9190 930.0034 960.7724 968.0592 979.1259 988.2329 1009.0743 1027.1750 1046.6215 1052.9484 1057.3443 1058.9516 1081.3786 1099.0329 1112.9397 1116.6521 1131.7968 1137.8439 1149.7868 1167.8024 1174.5405 1186.6707 1230.0638 1242.4543 1248.2693 1252.1377 1257.7567 1267.3176 1272.7756 1280.3439 1282.9899 1306.5009 1317.3097 1331.6388 1333.8875 1337.3573 1340.1154 1340.4025 1349.2686 1353.6307 1359.8365 1362.3724 1367.4708 1389.6333 1393.4758 1441.5475 1458.2326 1458.5588 1461.8464 1462.8188 1467.2494 1468.2897 1470.7753 1474.9225 1476.5085 1478.2930 1484.5255 1492.3715 1495.3663 1637.8215 2926.9797 2951.4153 2956.7866 2961.9390 2963.0372 2963.6723 2964.8759 2968.7592 2971.6654 2977.7053 2977.8041 2980.7482 2989.1882 3015.9308 3017.3373 3018.8073 3020.7228 3025.0292 3026.6207 3028.7556 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