Gaussian 09 GINC-KIMIK2064 CBGUSER 000193111 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:13,16,14,15,11,12,5,6,7,8,10,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.1/rA:34OO1CCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s3;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32076.inp" -scrdir="/scratch/" chk=000193111.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 000193111 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 4 26 10 5 6 9 17 7 8 10 7 18 19 8 20 21 22 23 24 25 11 12 13 14 27 15 28 29 30 31 16 32 16 33 34 1.4429 0.9764 1.2091 1.5438 1.5419 1.514 1.12 1.5379 1.536 1.5581 1.5298 1.1065 1.1083 1.5327 1.1128 1.1055 1.1065 1.1103 1.1085 1.1066 1.4031 1.4037 1.497 1.3979 1.0881 1.3968 1.09 1.0998 1.1019 1.0988 1.3979 1.0885 1.3988 1.0888 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 5 6 6 9 1 1 1 7 7 8 3 3 3 7 7 18 3 3 3 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 3 3 11 2 2 4 9 9 14 9 9 15 10 10 10 29 29 30 11 11 16 12 12 16 14 14 15 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 26 6 9 17 9 17 17 7 8 10 8 10 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 12 12 4 13 13 14 27 27 15 28 28 29 30 31 30 31 31 16 32 32 16 33 33 15 34 34 111.3499 110.3766 110.3774 107.9548 110.8803 107.9731 109.1914 103.6415 109.6659 107.6418 112.8646 109.9361 112.59 110.9734 109.8309 109.8955 109.9769 110.1331 105.9078 111.3074 110.1807 109.9989 109.0362 110.0985 106.0815 111.4708 110.2283 108.1544 110.9696 110.7736 105.0174 111.4078 108.7649 110.5054 110.2012 109.3743 106.4658 119.6568 121.0428 119.3 121.6337 122.5002 115.8565 120.273 120.1443 119.5827 120.2737 119.9336 119.7925 110.5604 112.6675 111.3498 107.1922 106.3937 108.3919 120.2152 119.8164 119.9685 120.2317 119.8177 119.9506 119.7065 120.1678 120.1257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 1 1 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 12 12 3 3 11 11 2 2 2 4 4 4 9 9 27 27 9 9 28 28 11 11 32 32 12 12 33 33 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 10 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 11 12 11 12 11 12 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 2 13 2 13 2 13 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 14 27 14 27 15 28 15 28 29 30 31 29 30 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 163.4571 42.7044 -80.0961 -57.5067 -179.3225 64.5495 179.567 57.7513 -58.3767 60.2929 -61.5228 -177.6509 57.2547 -63.833 179.5626 179.8869 58.7992 -57.8052 -60.5337 178.3787 61.7742 -114.9675 64.7931 122.4007 -57.8386 3.5538 -176.6856 -171.2507 65.0542 -49.2411 -52.6844 -176.3795 69.3253 73.9293 -49.7658 -164.0611 167.2105 45.5471 -70.983 52.217 -69.4465 174.0235 -72.9698 165.3667 48.8367 147.5043 -33.5965 -100.2481 78.6511 26.52 -154.5808 55.0563 178.3302 -65.4275 176.7867 -59.9394 56.3028 -66.8614 56.4125 172.6548 -54.4288 66.3971 -176.8886 67.3263 -171.8479 -55.1335 -176.6792 -55.8533 60.861 179.7776 -0.2437 0.0128 179.9915 -179.7887 0.3983 -0.0272 -179.8402 78.8064 -161.2754 -39.2449 -100.0824 19.8359 141.8663 -0.0069 179.9767 -179.9857 -0.0021 0.0358 -179.9247 179.8491 -0.1115 0.0151 179.9814 -179.9684 -0.0021 -0.0296 -179.9959 179.9309 -0.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8082 LenP2D= 27030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.84D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00439 0.00480 0.00534 0.00582 0.00660 0.01044 0.01448 0.01819 0.02053 0.02079 0.02087 0.02104 0.02110 0.02114 0.02117 0.02120 0.02157 0.02865 0.03717 0.03862 0.03996 0.04275 0.04748 0.04865 0.05224 0.05427 0.05506 0.05843 0.06012 0.06848 0.07217 0.07489 0.07922 0.08151 0.08184 0.08229 0.08309 0.09059 0.09159 0.12146 0.13414 0.15042 0.15564 0.15857 0.15999 0.16000 0.16000 0.16001 0.16005 0.16126 0.16250 0.16849 0.18087 0.20250 0.21999 0.22003 0.23483 0.24437 0.25013 0.26157 0.26523 0.26920 0.27669 0.28015 0.28400 0.29564 0.30285 0.31379 0.31706 0.32450 0.32559 0.32724 0.32787 0.32954 0.32973 0.33016 0.33092 0.33382 0.33780 0.33789 0.34358 0.34808 0.34964 0.35009 0.35042 0.35135 0.35365 0.41612 0.41691 0.45244 0.45709 0.45941 0.47176 0.51841 0.84424 RFO step: Lambda=-7.73438445D-08. 1 2 0.00068946 0.00000073 0.00000073 0.00000033 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 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 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 2.82295 1.87669 2.38336 2.94210 2.93800 2.88630 2.10007 2.91216 2.91441 2.95007 2.92123 2.09032 2.09666 2.92473 2.08865 2.09061 2.08759 2.09286 2.09462 2.09253 2.67994 2.68503 2.87463 2.67210 2.07411 2.66815 2.07327 2.09354 2.08399 2.08123 2.67054 2.07139 2.67375 2.07144 2.07081 1.88903 1.91639 1.95517 1.86692 1.95998 1.87832 1.88272 1.83687 1.93255 1.83366 1.93056 1.96421 1.95972 1.94477 1.91430 1.90551 1.91342 1.92668 1.85710 1.95550 1.91988 1.91239 1.90230 1.90882 1.86257 1.95173 1.92451 1.86527 1.93739 1.91858 1.86288 1.96525 1.87185 1.91408 1.91933 1.90386 1.88786 2.10592 2.11437 2.06288 2.11476 2.12288 2.04461 2.11406 2.08025 2.08888 2.11038 2.09154 2.08125 1.91243 1.93453 1.91673 1.87976 1.88825 1.93114 2.09573 2.09235 2.09510 2.09928 2.09126 2.09264 2.08403 2.09980 2.09935 2.92009 0.83345 -1.28616 -0.97288 -3.09482 1.15978 3.11997 0.99803 -1.03054 1.06044 -1.06150 -3.09008 0.94606 -1.17280 3.06800 3.13363 1.01477 -1.02761 -1.08008 3.08424 1.04186 -1.99176 1.14311 2.12524 -1.02308 0.05836 -3.08997 -3.04828 1.07036 -0.94797 -0.96031 -3.12486 1.13999 1.24744 -0.91710 -2.93544 2.96427 0.85060 -1.19557 0.93486 -1.17881 3.05821 -1.27539 2.89412 0.84796 1.99431 -1.10167 -2.29945 0.88775 -0.10744 3.07976 0.99676 -3.12912 -1.07212 3.11921 -1.00667 1.05033 -1.12365 1.03365 3.09066 -0.94456 1.14177 -3.07370 1.18439 -3.01247 -0.94476 -3.06855 -0.98222 1.08549 3.13552 -0.00799 0.00047 3.14013 -3.13516 0.01264 -0.00014 -3.13552 1.76342 -2.44755 -0.30840 -1.42401 0.64821 2.78736 -0.00075 3.13952 -3.14041 -0.00014 0.00010 -3.13903 3.13551 -0.00362 0.00070 3.14027 -3.13957 0.00000 -0.00038 -3.13995 3.13875 -0.00082 -0.00011 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 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0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00012 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00006 -0.00004 0.00016 0.00001 -0.00012 0.00005 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00003 0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00001 -0.00007 -0.00001 -0.00002 0.00005 0.00003 0.00004 -0.00003 0.00005 0.00003 -0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00013 -0.00013 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00029 -0.00003 0.00022 -0.00022 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 0.00019 0.00008 0.00013 0.00036 0.00024 0.00030 0.00000 0.00013 0.00028 0.00041 0.00001 0.00014 0.00004 0.00020 0.00015 0.00009 0.00025 0.00020 0.00006 0.00022 0.00017 -0.00026 -0.00018 -0.00023 -0.00028 -0.00020 -0.00025 -0.00030 -0.00022 -0.00027 -0.00014 -0.00015 0.00010 0.00009 0.00018 0.00007 -0.00006 -0.00017 0.00025 0.00021 0.00032 0.00012 0.00008 0.00019 -0.00006 -0.00004 -0.00006 -0.00003 -0.00002 -0.00004 0.00009 0.00007 -0.00002 0.00006 -0.00005 0.00003 0.00006 -0.00001 0.00008 0.00001 -0.00043 -0.00010 -0.00002 0.00002 -0.00006 -0.00004 0.00001 0.00007 0.00013 -0.00007 -0.00003 0.00000 0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00012 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00051 -0.00005 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00008 -0.00004 0.00031 -0.00013 -0.00006 -0.00012 -0.00003 0.00000 0.00004 0.00014 -0.00007 -0.00009 0.00000 -0.00001 0.00001 -0.00003 0.00008 -0.00007 0.00004 -0.00001 -0.00009 0.00007 0.00003 -0.00004 -0.00004 0.00001 0.00008 0.00014 -0.00007 -0.00013 -0.00005 0.00003 0.00002 0.00004 -0.00022 0.00018 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00010 0.00049 0.00000 0.00007 -0.00030 -0.00017 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00020 0.00033 0.00031 -0.00004 -0.00020 -0.00011 0.00000 -0.00016 -0.00007 -0.00006 -0.00022 -0.00013 0.00014 0.00017 0.00025 0.00012 0.00016 0.00024 0.00015 0.00019 0.00027 -0.00019 -0.00040 -0.00013 -0.00034 -0.00015 -0.00035 0.00002 -0.00009 0.00001 -0.00005 -0.00017 -0.00006 -0.00036 -0.00047 -0.00037 0.00008 -0.00007 0.00003 0.00009 -0.00007 0.00004 0.00036 0.00021 0.00031 0.00090 0.00075 0.00114 0.00099 0.00082 0.00067 0.00006 0.00013 0.00014 0.00014 0.00021 0.00022 0.00007 0.00014 0.00015 -0.00019 -0.00011 -0.00022 -0.00021 -0.00013 -0.00025 -0.00026 -0.00018 -0.00030 -0.00011 -0.00012 0.00009 0.00009 0.00015 0.00005 -0.00005 -0.00015 -0.00321 -0.00289 -0.00278 -0.00306 -0.00273 -0.00262 -0.00006 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 0.00007 0.00006 -0.00001 0.00006 -0.00004 0.00003 0.00006 -0.00001 0.00008 0.00000 2.82252 1.87659 2.38334 2.94212 2.93794 2.88626 2.10008 2.91223 2.91454 2.95001 2.92120 2.09032 2.09668 2.92468 2.08867 2.09064 2.08761 2.09282 2.09461 2.09256 2.67994 2.68502 2.87475 2.67210 2.07410 2.66814 2.07326 2.09354 2.08393 2.08127 2.67053 2.07138 2.67375 2.07143 2.07080 1.88954 1.91634 1.95520 1.86693 1.95996 1.87832 1.88274 1.83695 1.93251 1.83397 1.93043 1.96415 1.95960 1.94474 1.91431 1.90556 1.91355 1.92661 1.85701 1.95550 1.91988 1.91240 1.90228 1.90891 1.86250 1.95177 1.92449 1.86517 1.93746 1.91860 1.86284 1.96522 1.87186 1.91416 1.91947 1.90379 1.88773 2.10587 2.11440 2.06290 2.11480 2.12266 2.04479 2.11405 2.08027 2.08886 2.11036 2.09155 2.08126 1.91233 1.93502 1.91673 1.87983 1.88795 1.93098 2.09573 2.09234 2.09511 2.09929 2.09125 2.09264 2.08404 2.09981 2.09934 2.92030 0.83378 -1.28586 -0.97292 -3.09502 1.15967 3.11997 0.99788 -1.03062 1.06038 -1.06172 -3.09021 0.94620 -1.17263 3.06825 3.13376 1.01493 -1.02737 -1.07993 3.08443 1.04213 -1.99195 1.14271 2.12511 -1.02342 0.05821 -3.09032 -3.04826 1.07027 -0.94796 -0.96037 -3.12502 1.13993 1.24708 -0.91758 -2.93581 2.96435 0.85053 -1.19553 0.93495 -1.17887 3.05825 -1.27503 2.89433 0.84828 1.99521 -1.10092 -2.29831 0.88874 -0.10662 3.08044 0.99682 -3.12900 -1.07198 3.11936 -1.00646 1.05055 -1.12358 1.03379 3.09081 -0.94475 1.14166 -3.07393 1.18417 -3.01260 -0.94501 -3.06881 -0.98240 1.08520 3.13541 -0.00811 0.00056 3.14022 -3.13501 0.01270 -0.00019 -3.13567 1.76021 -2.45044 -0.31118 -1.42707 0.64547 2.78474 -0.00082 3.13948 -3.14047 -0.00017 0.00007 -3.13908 3.13559 -0.00356 0.00069 3.14033 -3.13961 0.00003 -0.00032 -3.13996 3.13883 -0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000014 0.005739 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081727e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 4 26 10 5 6 9 17 7 8 10 7 18 19 8 20 21 22 23 24 25 11 12 13 14 27 15 28 29 30 31 16 32 16 33 34 1.4938 0.9931 1.2612 1.5569 1.5547 1.5274 1.1113 1.541 1.5422 1.5611 1.5458 1.1061 1.1095 1.5477 1.1053 1.1063 1.1047 1.1075 1.1084 1.1073 1.4182 1.4209 1.5212 1.414 1.0976 1.4119 1.0971 1.1079 1.1028 1.1013 1.4132 1.0961 1.4149 1.0962 1.0958 -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 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 4 5 5 5 6 6 9 1 1 1 7 7 8 3 3 3 7 7 18 3 3 3 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 3 3 11 2 2 4 9 9 14 9 9 15 10 10 10 29 29 30 11 11 16 12 12 16 14 14 15 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 26 6 9 17 9 17 17 7 8 10 8 10 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 12 12 4 13 13 14 27 27 15 28 28 29 30 31 30 31 31 16 32 32 16 33 33 15 34 34 108.2332 109.8008 112.023 106.9667 112.2988 107.6199 107.8716 105.2448 110.727 105.0609 110.613 112.541 112.2835 111.427 109.6814 109.1778 109.6307 110.3906 106.404 112.0417 110.0011 109.572 108.9939 109.3676 106.7174 111.826 110.266 106.872 111.0042 109.9264 106.7354 112.6008 107.249 109.6685 109.9695 109.083 108.1663 120.6602 121.1445 118.1942 121.1671 121.6321 117.1476 121.1267 119.1893 119.6838 120.9158 119.8364 119.2468 109.5742 110.8405 109.8206 107.7023 108.1889 110.6464 120.0768 119.8829 120.0403 120.2801 119.8202 119.8996 119.4064 120.3098 120.2837 -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 = 0.0001|-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 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 26 26 26 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 1 1 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 12 12 3 3 11 11 2 2 2 4 4 4 9 9 27 27 9 9 28 28 11 11 32 32 12 12 33 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 10 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 11 12 11 12 11 12 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 2 13 2 13 2 13 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 14 27 14 27 15 28 15 28 29 30 31 29 30 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 167.3091 47.753 -73.6918 -55.7421 -177.3203 66.4508 178.7613 57.1831 -59.0458 60.7585 -60.8197 -177.0486 54.2053 -67.1967 175.7836 179.544 58.142 -58.8778 -61.8838 176.7142 59.6945 -114.1192 65.4952 121.7674 -58.6183 3.3435 -177.0421 -174.6536 61.3271 -54.3149 -55.0218 -179.0411 65.3169 71.4731 -52.5462 -168.1882 169.84 48.7356 -68.5008 53.5636 -67.5408 175.2227 -73.0745 165.8211 48.5847 114.2655 -63.1212 -131.749 50.8643 -6.156 176.4573 57.1101 -179.2856 -61.428 178.7178 -57.6779 60.1797 -64.3803 59.224 177.0816 -54.1193 65.4186 -176.1103 67.8603 -172.6018 -54.1306 -175.8148 -56.2769 62.1942 179.6522 -0.458 0.0267 179.9164 -179.6315 0.7244 -0.0079 -179.652 101.0365 -140.2342 -17.6698 -81.5898 37.1395 159.7039 -0.0431 179.8813 -179.9324 -0.008 0.0056 -179.8534 179.6518 -0.2072 0.04 179.9243 -179.8844 0.0 -0.0215 -179.9059 179.8373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 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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 H 1S|2S|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 1.13229 0.85945 0.93937 0.92162 1.07949 1.24591 1.13848 0.31833 0.47570 0.34834 1.13244 0.85921 0.97298 0.84002 1.14335 1.19321 1.07356 0.32467 0.27571 0.34835 1.17428 0.81400 0.71909 0.64290 0.87416 0.89934 0.86443 0.00794 0.16574 0.03591 1.17445 0.81388 0.74425 0.49631 0.76156 0.84996 0.91156 -0.03441 0.03036 0.00831 1.17427 0.81418 0.72093 0.64112 0.86469 0.92119 0.88369 0.08352 0.21853 0.13969 1.17426 0.81417 0.71944 0.65370 0.85435 0.91873 0.89839 0.07657 0.18439 0.17846 1.17426 0.81411 0.72221 0.65266 0.88052 0.90021 0.89336 0.09345 0.20230 0.17173 1.17426 0.81413 0.72157 0.65721 0.88292 0.92423 0.86849 0.14106 0.22727 0.13747 1.17438 0.81386 0.75694 0.38768 0.91649 0.91512 0.76305 -0.16791 -0.29574 0.17826 1.17464 0.81374 0.79869 0.34765 0.82308 0.89737 0.74633 0.08611 0.05398 0.11489 1.17436 0.81400 0.75217 0.54393 0.92539 0.92923 0.77657 0.08523 0.23196 0.25553 1.17433 0.81400 0.75110 0.53157 0.93832 0.92393 0.77567 0.13489 0.12261 0.23843 1.17414 0.81428 0.72491 0.70411 0.90122 0.95521 0.90644 0.18551 0.24423 0.19629 1.17439 0.81411 0.75538 0.50976 0.93511 0.92309 0.76329 0.08638 0.03069 0.23392 1.17438 0.81408 0.75429 0.52499 0.92441 0.93495 0.76317 -0.02321 0.15303 0.24228 1.17438 0.81414 0.75443 0.52210 0.93948 0.91282 0.77130 0.12711 0.00116 0.23565 0.51370 0.29267 0.51447 0.25931 0.51461 0.25899 0.50769 0.23148 0.51525 0.26851 0.51449 0.25684 0.50855 0.25682 0.51112 0.26182 0.51349 0.27802 0.49375 0.16891 0.52106 0.24014 0.51918 0.23306 0.50418 0.24901 0.50251 0.21938 0.50570 0.24574 0.52032 0.25351 0.51998 0.25280 0.52004 0.24944 1.1463 -1.1453 -0.2964 1.6473 -86.8346 -98.3344 -93.8874 1.5357 -2.8596 3.8235 6.1842 -5.3156 -0.8686 1.5357 -2.8596 3.8235 -3.0870 -6.3978 -11.0478 -31.3583 18.9925 -16.9560 26.3972 -0.0424 -1.7477 2.9285 -4191.1350 -772.8980 -487.4060 60.6030 -146.9856 -32.9086 -34.6427 -53.0216 -47.1337 -889.9820 -852.8564 -209.7521 41.6343 -21.2021 -7.1151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:13,16,14,15,11,12,5,6,7,8,10,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.1/rA:34OO1CCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s3;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.360876 0.000000 4.330225 4.182541 0.000000 1.493842 2.462865 3.019632 0.000000 3.814200 3.898284 1.556892 2.556530 0.000000 3.876825 3.208173 1.554724 2.570701 2.545780 0.000000 2.411852 3.619635 2.563588 1.541047 1.545848 2.975574 0.000000 2.498164 2.823326 2.572658 1.542241 2.972687 1.547698 2.535107 0.000000 5.821239 5.122330 1.527362 4.444514 2.557362 2.559695 3.925443 3.934597 0.000000 2.424992 1.261221 3.837576 1.561112 3.192231 3.220849 2.579992 2.577103 4.984981 0.000000 6.840242 6.491682 2.559912 5.577100 3.611615 3.670598 4.905394 4.965436 1.418162 6.303373 0.000000 6.457264 4.997870 2.568362 4.982131 3.194656 3.140207 4.629380 4.587984 1.420858 5.089851 2.435990 0.000000 3.022415 2.432511 4.867029 2.630247 3.798984 4.581072 3.086351 3.973712 5.934395 1.521188 7.234856 5.946088 0.000000 8.188736 7.520761 3.865879 6.871006 4.804249 4.854773 6.202381 6.255207 2.466543 7.443024 1.414015 2.820724 8.325065 0.000000 7.868215 6.270974 3.868382 6.393569 4.495389 4.463424 5.983102 5.956588 2.464507 6.442405 2.816565 1.411925 7.227788 2.441833 0.000000 8.644167 7.431306 4.382692 7.223866 5.169566 5.182306 6.664673 6.680045 2.855357 7.507532 2.449378 2.451541 8.326830 1.413191 1.414890 0.000000 4.406395 4.969131 1.111311 3.358778 2.160722 2.167529 2.772850 2.803251 2.147009 4.504120 2.597511 3.455943 5.519054 4.009981 4.611231 4.837769 0.000000 4.589900 4.949352 2.192598 3.509180 1.106149 3.507241 2.182233 3.978720 2.784230 4.170611 3.508133 3.497013 4.525509 4.607973 4.596600 5.069719 2.492867 0.000000 4.204428 3.448209 2.188561 2.849272 1.109502 2.829466 2.194493 3.386702 2.792329 2.898139 4.039221 2.897541 3.361989 5.034675 4.169323 5.092578 3.081529 1.774189 0.000000 4.270641 2.608506 2.194146 2.872017 2.845625 1.105264 3.415814 2.174966 2.799640 2.943612 4.096270 2.841507 4.276397 5.086305 4.137663 5.108353 3.089682 3.853263 2.681082 0.000000 4.663402 4.018707 2.189391 3.516684 3.506246 1.106302 3.966939 2.180577 2.799132 4.207038 3.618122 3.431864 5.628186 4.709272 4.564820 5.109975 2.491895 4.349843 3.843603 1.774534 0.000000 2.661589 3.969086 3.529312 2.185075 2.198687 3.993254 1.104704 3.497635 4.747067 2.774300 5.724691 5.305274 2.686521 6.951517 6.606809 7.337998 3.778066 2.520322 2.543407 4.268724 5.026591 0.000000 2.550432 4.506809 2.819832 2.142908 2.187040 3.350117 1.107493 2.777644 4.227216 3.499971 4.947786 5.192186 4.041881 6.313850 6.504881 6.990767 2.570405 2.521369 3.108688 4.059338 4.151798 1.775248 0.000000 2.622950 3.884939 2.865595 2.149631 3.395203 2.189918 2.803426 1.108427 4.271511 3.498300 5.045391 5.185674 4.763608 6.402401 6.511210 7.039347 2.644605 4.224998 4.076690 3.092342 2.495146 3.798850 2.587723 0.000000 2.818302 2.581540 3.520930 2.180424 3.963209 2.177644 3.493488 1.107319 4.730542 2.732337 5.793768 5.197864 4.206439 7.007272 6.519450 7.324983 3.816789 5.014787 4.189459 2.460910 2.519593 4.337933 3.792737 1.794465 0.000000 0.993101 3.313764 4.839296 2.036215 4.546993 4.084132 3.274108 2.581698 6.307257 2.692345 7.346372 6.891495 3.463338 8.682777 8.297943 9.107416 4.930933 5.415156 4.869373 4.422791 4.727200 3.612214 3.406237 2.716357 2.501714 0.000000 6.726644 6.898059 2.755380 5.624650 3.818213 3.909042 4.881363 4.976773 2.175795 6.587010 1.097572 3.431540 7.532551 2.177437 3.914132 3.441414 2.324838 3.632328 4.497574 4.579149 3.792786 5.733935 4.676218 4.814986 5.866812 7.247094 0.000000 6.025484 4.130985 2.779521 4.532505 3.097861 2.982537 4.386823 4.292501 2.184873 4.340480 3.435021 1.097127 5.154880 3.917763 2.170455 3.439691 3.838645 3.624099 2.485384 2.343770 3.476437 4.975316 5.138417 5.083183 4.777678 6.411834 4.344547 0.000000 3.709150 3.032136 4.662460 3.062575 3.391910 4.692845 3.004623 4.387243 5.555326 2.161150 6.824411 5.486841 1.107855 7.829106 6.689774 7.775303 5.376244 3.935014 2.801021 4.359166 5.786584 2.449254 4.033856 5.168339 4.814103 4.317758 7.185697 4.731401 0.000000 2.616653 3.247677 5.304691 2.757594 4.170651 5.101791 3.103639 4.242994 6.515991 2.173436 7.727454 6.717177 1.102799 8.901823 8.035697 9.042431 5.771007 4.788287 3.981103 5.002059 6.133688 2.503103 3.851053 4.825977 4.525166 3.147816 7.885553 6.025502 1.785077 0.000000 3.839214 2.576819 5.744075 3.535408 4.763266 5.297979 4.162044 4.725341 6.712015 2.159421 8.065490 6.544451 1.101339 9.084676 7.759978 8.955029 6.473095 5.511363 4.181521 4.821486 6.292555 3.781121 5.122608 5.592850 4.746004 4.069875 8.443794 5.638843 1.789418 1.812627 0.000000 9.006567 8.549027 4.737490 7.755013 5.686829 5.757065 7.023257 7.097933 3.455145 8.432226 2.178392 3.916834 9.313787 1.096130 3.437526 2.179343 4.682881 5.384456 6.017018 6.086601 5.519459 7.771822 7.007337 7.119311 7.868184 9.509671 2.503674 5.013885 8.813285 9.835380 10.109952 0.000000 8.485463 6.514682 4.743030 6.993190 5.220358 5.164685 6.678622 6.627229 3.453840 6.812527 3.912709 2.175858 7.510993 3.436331 1.096157 2.179382 5.583365 5.369237 4.695975 4.635986 5.300619 7.219477 7.314068 7.294958 7.084878 8.879720 5.010278 2.493057 6.947752 8.406704 7.908255 4.345487 0.000000 9.732495 8.406473 5.478519 8.304093 6.229252 6.242839 7.738461 7.754452 3.951184 8.531225 3.444182 3.445155 9.314388 2.181981 2.183233 1.095827 5.911746 6.076818 6.101322 6.117533 6.119512 8.378429 8.068671 8.117477 8.365372 10.189958 4.348102 4.343434 8.725996 10.058863 9.899691 2.514962 2.513914 0.000000 1.2203255 0.2652228 0.2494598 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= 193 193 194 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8064 LenP2D= 26909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.48D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.455516666852 -693.519431641781 -0.063914974928 -693.740447292817 -0.221015651037 -693.759662370585 -0.019215077768 -693.806720571462 -0.047058200876 -693.808012260964 -0.001291689502 -693.808078528775 -0.000066267812 -693.808095663965 -0.000017135190 -693.808366011304 -0.000270347339 -693.808365199689 0.000000811615 -693.808366555450 -0.000001355761 -693.808366568611 -0.000000013161 -693.808366593456 -0.000000024845 -693.808366595210 -0.000000001754 -693.808366595258 -0.000000000048 -693.808366595292 -0.000000000034 -693.808366595 16 6.909960888791e+02 -3.825664390288e+03 1.336310907328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.50997670e-01 -4.50582911e-01 -1.16630707e-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 8 8 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 0.017321643 -0.019669180 0.006388888 -0.040203748 0.063257930 -0.022567433 -0.002120469 -0.001426626 -0.001011364 0.001921359 0.000509933 -0.000938990 -0.000670235 -0.000844246 0.006044360 -0.003483031 0.008157627 -0.005234783 -0.001751901 -0.003198718 0.005822863 -0.004080930 0.001825823 -0.002701927 0.008519801 -0.010075132 -0.003391688 0.027338803 -0.056066195 0.015782250 -0.001268316 -0.003093412 -0.000567732 0.004631765 0.004945181 0.001130369 0.019836256 -0.001762616 0.009720665 -0.008354644 -0.006788329 -0.001103782 -0.000887588 0.009746269 0.002278777 -0.009695471 0.002915957 0.000970029 -0.000687225 0.004902080 0.002200730 -0.000171077 -0.000497149 -0.000368870 -0.000845994 0.000149125 -0.001295009 0.000187850 -0.006557995 -0.000607407 -0.000726966 -0.001888518 -0.000839301 0.001272505 0.001688404 -0.000385473 -0.000257253 0.002406677 -0.003333308 0.000012823 -0.001156084 0.002874182 0.002114324 0.001975364 0.000201984 0.004921464 0.003897837 -0.011531899 0.002364837 -0.005390672 -0.001313179 0.003093434 0.003080439 0.000481740 -0.003761046 0.001328581 0.004135572 -0.002592779 -0.000331357 -0.000155077 -0.001072949 0.004602196 -0.001692041 -0.004280322 -0.003229524 -0.000588849 -0.001134012 0.004828335 0.001074128 -0.005490907 0.001757993 0.000521574 0.063257930 0.011195171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.819604068365 -693.819879283928 -0.000275215563 -693.819880404136 -0.000001120208 -693.819881227850 -0.000000823714 -693.820275897714 -0.000394669865 -693.820276317347 -0.000000419633 -693.820276209328 0.000000108019 -693.820276484246 -0.000000274918 -693.820276496571 -0.000000012325 -693.820276498164 -0.000000001593 -693.820276498353 -0.000000000189 -693.820276498361 -0.000000000008 -693.820276498371 -0.000000000010 -693.820276498 13 6.902401014283e+02 -3.793862206376e+03 1.320753766364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773447 -18.764019 -9.993707 -9.967174 -9.910711 -9.907793 -9.904043 -9.903759 -9.902805 -9.901641 -9.901497 -9.900689 -9.900347 -9.899365 -9.898348 -9.892686 -0.961602 -0.934963 -0.779657 -0.756759 -0.704923 -0.683092 -0.671690 -0.670831 -0.645957 -0.574337 -0.560465 -0.546797 -0.533884 -0.509940 -0.473298 -0.460462 -0.452375 -0.430623 -0.412445 -0.408852 -0.397313 -0.389974 -0.382965 -0.380455 -0.369383 -0.366625 -0.358028 -0.354809 -0.338817 -0.332286 -0.323922 -0.319121 -0.313382 -0.305637 -0.301667 -0.297880 -0.283583 -0.272431 -0.267880 -0.245938 -0.223090 -0.214418 -0.199255 -0.078067 -0.035896 -0.033068 0.041037 0.069608 0.082986 0.086301 0.096436 0.105828 0.116316 0.118638 0.123968 0.129663 0.131502 0.137474 0.140208 0.145316 0.155864 0.157771 0.160911 0.167821 0.170572 0.177604 0.179524 0.192182 0.196191 0.206362 0.211411 0.220146 0.221725 0.230819 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15.959561 15.955094 15.957461 15.955843 15.955616 15.956308 15.954835 15.956164 15.954562 15.957383 15.954485 15.956445 15.957130 2.574465 2.579320 1.436724 1.450526 1.580009 1.410004 1.513750 1.597822 1.613125 1.553195 1.384349 1.374520 1.479128 1.370027 1.710815 0.977230 1.243031 1.303712 1.256271 1.214962 1.317918 1.222911 1.216246 1.217746 1.186313 1.849119 1.309788 1.222928 1.181360 1.330651 1.399814 1.355033 1.485080 1.220819 1.394177 1.637404 1.431376 1.412714 1.557170 2.245976 1.131853 1.227246 2.321671 2.130534 1.373658 1.437050 1.455623 1.223298 1.243761 1.111608 1.613021 1.159192 1.160797 1.176597 1.423580 1.104834 1.358888 1.388040 1.214645 1.260464 1.367768 1.131771 1.272515 1.163077 1.316951 1.351566 1.501227 1.456157 1.521250 1.313446 1.508831 1.296632 1.222799 1.183654 1.315325 1.373508 1.469711 1.393428 1.413753 1.348771 1.399767 1.338305 1.547428 1.497607 1.504185 1.512245 1.611099 1.747451 1.593933 1.573243 1.942058 1.851381 1.994374 1.835190 1.611669 1.697597 2.084806 2.002256 2.399629 1.942992 2.466389 2.098084 2.188229 2.000043 1.911498 2.127126 2.061314 1.988358 2.472937 2.118709 2.246811 2.020279 2.204770 2.313569 2.190673 2.109263 2.046684 2.040718 3.203058 2.186365 2.278996 2.159426 2.476411 2.056601 2.501349 2.432933 2.459163 2.525108 2.727571 2.652459 2.805708 2.855181 2.881466 2.966472 2.962419 2.869804 2.897715 2.887665 2.983539 3.056920 3.021528 2.921111 2.715609 2.773117 2.815303 2.678252 2.678411 2.717004 2.764969 2.749319 2.612770 2.764756 2.825444 2.794190 2.724611 2.847667 2.744600 2.718611 2.979771 3.020288 2.951511 2.980873 5.107118 5.049574 57.410488 57.417916 57.413692 57.406106 57.408254 57.411837 57.389703 57.402252 57.386685 57.383184 57.393496 57.390018 57.390528 57.382054 105.843767 105.844720 6.902401014283D+02 PT3090.800S 2017-10-22T22:02:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O 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 -0.458980 -0.163505 -0.197782 0.243789 -0.461807 -0.472463 -0.504801 -0.548602 0.557858 0.143495 -0.488361 -0.404844 -0.806343 -0.226112 -0.262385 -0.252576 0.193629 0.226213 0.226392 0.260827 0.216243 0.228674 0.234622 0.227057 0.208487 0.337347 0.238800 0.247764 0.246805 0.278107 0.248557 0.226165 0.227216 0.230514 0.00000 -9.90779 -9.90404 -9.90376 -9.90280 -9.90164 -9.90150 -9.90069 -9.90035 -9.89937 -9.89835 -9.89269 -0.96160 -0.93496 -0.77966 -0.75676 -0.70492 -0.68309 -0.67169 -0.67083 -0.64596 -0.57434 -0.56046 -0.54680 -0.53388 -0.50994 -0.47330 -0.46046 -0.45237 -0.43062 -0.41244 -0.40885 -0.39731 -0.38997 -0.38296 -0.38045 -0.36938 -0.36663 -0.35803 -0.35481 -0.33882 -0.33229 -0.32392 -0.31912 -0.31338 -0.30564 -0.30167 -0.29788 -0.28358 -0.27243 -0.26788 -0.24594 -0.22309 -0.21442 -0.19925 -0.07807 -0.03590 -0.03307 0.04104 0.06961 0.08299 0.08630 0.09644 0.10583 0.11632 0.11864 0.12397 0.12966 0.13150 0.13747 0.14021 0.14532 0.15586 0.15777 0.16091 0.16782 0.17057 0.17760 0.17952 0.19218 0.19619 0.20636 0.21141 0.22015 0.22173 0.23082 0.23731 0.24900 0.25538 0.25810 0.26454 0.27959 0.28299 0.29317 0.29639 0.31565 0.31855 0.32129 0.32826 0.34055 0.34378 0.35020 0.35212 0.36868 0.37483 0.38436 0.39909 0.39951 0.40788 0.41258 0.42558 0.43103 0.43360 0.44033 0.45166 0.46238 0.47231 0.48114 0.49112 0.50241 0.50576 0.51554 0.52421 0.53853 0.54514 0.57550 0.59225 0.59515 0.61729 0.61770 0.62904 0.65368 0.66636 0.67770 0.71262 0.72597 0.76299 0.78300 0.80459 0.83094 0.84692 0.85635 0.87988 0.89901 0.90448 0.91346 0.92310 0.93132 0.95518 0.97346 1.00055 1.01517 1.03825 1.04078 1.06722 1.08328 1.09060 1.11308 1.12400 1.13701 1.15284 1.15533 1.18425 1.20000 1.22038 1.24389 1.24800 1.28052 1.29120 1.33670 1.38338 1.43806 1.47210 1.50921 1.69049 1.78364 22.33127 22.42104 22.52196 22.56021 22.56518 22.60943 22.62224 22.63203 22.66395 22.66912 22.68499 22.69358 22.71786 22.78309 41.53642 41.54983 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77345 -18.76402 -9.99371 -9.96717 -9.91071 -9.90779 -9.90404 -9.90376 -9.90280 -9.90164 -9.90150 -9.90069 -9.90035 -9.89937 -9.89835 -9.89269 -0.96160 -0.93496 -0.77966 -0.75676 -0.70492 -0.68309 -0.67169 -0.67083 -0.64596 -0.57434 -0.56046 -0.54680 -0.53388 -0.50994 -0.47330 -0.46046 -0.45237 -0.43062 -0.41244 -0.40885 -0.39731 -0.38997 -0.38296 -0.38045 -0.36938 -0.36663 -0.35803 -0.35481 -0.33882 -0.33229 -0.32392 -0.31912 -0.31338 -0.30564 -0.30167 -0.29788 -0.28358 -0.27243 -0.26788 -0.24594 -0.22309 -0.21442 -0.19925 -0.07807 -0.03590 -0.03307 0.04104 0.06961 0.08299 0.08630 0.09644 0.10583 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0.73613 0.36301 2.71949 0.60652 0.25368 1.62719 0.48631 -0.23237 0.76863 0.05025 2.10198 -0.04538 0.16399 -0.09009 0.04474 -0.08638 -0.02317 -0.07878 -0.01169 0.01791 -0.01910 0.02405 -0.02804 0.00168 0.01783 -0.07973 -0.03488 -0.00820 -0.00152 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13240 0.85936 0.94727 0.93622 1.06075 1.22291 1.13749 0.33039 0.47289 0.35528 1.13254 0.85913 0.97723 0.86490 1.03285 1.17544 1.15671 0.36636 0.30075 0.33810 1.17430 0.81401 0.71828 0.65082 0.86484 0.90337 0.85915 0.00516 0.16758 0.04401 1.17452 0.81386 0.74229 0.52219 0.74648 0.83728 0.91267 -0.03073 0.03900 0.01836 1.17430 0.81418 0.72110 0.64766 0.85731 0.91483 0.88389 0.08261 0.21066 0.14406 1.17428 0.81418 0.72092 0.65192 0.85382 0.91308 0.89436 0.08481 0.18945 0.16999 1.17426 0.81414 0.72108 0.66310 0.87544 0.90136 0.89535 0.09364 0.18575 0.16540 1.17427 0.81416 0.72098 0.65606 0.87068 0.92449 0.87429 0.12649 0.20501 0.13982 1.17442 0.81391 0.75564 0.40979 0.90771 0.90721 0.75955 -0.16792 -0.28977 0.18382 1.17474 0.81378 0.79883 0.36115 0.69925 0.88086 0.83888 0.16007 0.04858 0.05641 1.17440 0.81403 0.75168 0.56113 0.91607 0.92395 0.77085 0.07862 0.22465 0.25906 1.17437 0.81402 0.75073 0.54733 0.92895 0.91732 0.77015 0.13726 0.11557 0.24406 1.17418 0.81427 0.72608 0.71508 0.91159 0.94938 0.88105 0.20117 0.25275 0.16347 1.17442 0.81414 0.75522 0.52162 0.92668 0.91697 0.75904 0.08744 0.02909 0.23677 1.17442 0.81412 0.75443 0.53327 0.91421 0.93024 0.75907 -0.02379 0.14814 0.24541 1.17442 0.81417 0.75446 0.53585 0.93254 0.90608 0.76465 0.12247 0.00263 0.24008 0.51660 0.28699 0.51420 0.26247 0.51441 0.27568 0.51344 0.24098 0.51410 0.27129 0.51519 0.25598 0.51032 0.26402 0.51084 0.26878 0.51043 0.27477 0.48655 0.17303 0.51677 0.25184 0.51662 0.25023 0.50256 0.25818 0.50334 0.22822 0.50556 0.24292 0.51640 0.26004 0.51636 0.26026 0.51602 0.25664 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 O O 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 -0.454946 -0.204024 -0.201528 0.224090 -0.450610 -0.466812 -0.489524 -0.506249 0.545641 0.167438 -0.474427 -0.399764 -0.789015 -0.221379 -0.249518 -0.247352 0.196409 0.223334 0.209916 0.245580 0.214613 0.228828 0.225664 0.220374 0.214800 0.340424 0.231387 0.233154 0.239257 0.268434 0.251523 0.223564 0.223381 0.227337 0.00000 -2.55808534e-02 -4.96334970e-01 2.44619715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0650 -1.2616 0.6218 1.4080 -91.4784 -98.3927 -94.8463 -0.2695 -0.2717 5.8126 3.4274 -3.4869 0.0595 -0.2695 -0.2717 5.8126 -41.1337 -5.0330 -5.0344 -42.0246 10.6434 -5.0707 21.9388 -2.4655 7.7497 8.1063 -4307.5002 -788.3272 -546.3714 49.2671 -76.6784 -24.8709 -19.1641 11.8352 -44.5064 -933.9884 -871.3624 -227.1973 54.7306 19.5521 -9.9224 0 -693.8202765 2.877E-9 2.689E-5 2.5481875,-2.5924514,0.0442639,-0.2003969,-0.2020037,4.3215117 C01 [X(C14H18O2)] -0.0255809 -0.496335 0.2446197 @ -0.000115383 0.000096857 -0.000080075 0.000001984 0.000006208 0.000008214 -0.000019309 -0.000000948 -0.000008549 0.000122756 -0.000066472 0.000067550 0.000011571 -0.000024103 -0.000008092 0.000022875 -0.000022298 0.000024947 -0.000023524 -0.000009865 -0.000027199 -0.000033246 -0.000020284 -0.000010324 0.000006385 0.000023428 -0.000008324 -0.000027198 -0.000034706 -0.000046459 0.000005595 -0.000008957 0.000006499 0.000007704 0.000005048 0.000005943 0.000005547 -0.000013511 -0.000028133 -0.000006174 0.000012254 0.000011216 0.000005049 0.000005056 0.000012277 -0.000002819 0.000006457 0.000009797 -0.000000802 0.000001374 -0.000001715 -0.000008805 0.000011828 0.000003501 0.000007090 0.000004142 0.000010544 -0.000002464 0.000014515 -0.000001020 -0.000018065 0.000018005 -0.000005669 0.000010288 -0.000015288 -0.000006489 0.000000498 0.000009584 -0.000006121 0.000003844 0.000011470 -0.000010495 -0.000009715 -0.000003073 -0.000019792 0.000012219 -0.000041179 0.000034153 -0.000008603 0.000010073 0.000005273 0.000000993 -0.000000493 0.000008517 0.000016625 -0.000000901 -0.000002345 0.000007884 0.000010622 0.000020404 0.000016770 -0.000009291 0.000003600 -0.000001371 0.000010148 0.000009591 0.000006217 0.000004473 0.000013079 0.000005584 0.000009826 0.000015695 200.14859999999993 AuxInfo=1/0/N:13,16,14,15,11,12,5,6,7,8,10,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.1/rA:34OO1CCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s3;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000193111 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:13,16,14,15,11,12,5,6,7,8,10,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.1/rA:34OO1CCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s3;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-336.inp" -scrdir="/scratch/" chk=000193111-Freq.chk nprocshared=4 mem=3GB #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 000193111 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 16 16 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 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 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 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 (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| 0.000451 0.000088 0.049787 0.015728 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.418781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.0480735443 196 456 196 59 59 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 34 34 34 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 0 200.14859999999993 AuxInfo=1/0/N:13,16,14,15,11,12,5,6,7,8,10,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.1/rA:34OO1CCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s3;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.360877 0.000000 4.330225 4.182541 0.000000 1.493842 2.462865 3.019632 0.000000 3.814200 3.898284 1.556892 2.556530 0.000000 3.876825 3.208173 1.554723 2.570701 2.545780 0.000000 2.411851 3.619635 2.563587 1.541047 1.545848 2.975573 0.000000 2.498163 2.823326 2.572658 1.542241 2.972687 1.547698 2.535107 0.000000 5.821239 5.122330 1.527362 4.444514 2.557362 2.559695 3.925443 3.934598 0.000000 2.424991 1.261221 3.837576 1.561111 3.192231 3.220848 2.579991 2.577102 4.984981 0.000000 6.840243 6.491682 2.559912 5.577100 3.611615 3.670598 4.905394 4.965437 1.418161 6.303372 0.000000 6.457264 4.997870 2.568362 4.982131 3.194656 3.140207 4.629380 4.587984 1.420858 5.089851 2.435990 0.000000 3.022416 2.432511 4.867029 2.630247 3.798984 4.581072 3.086351 3.973712 5.934396 1.521189 7.234857 5.946089 0.000000 8.188735 7.520760 3.865879 6.871005 4.804248 4.854773 6.202380 6.255207 2.466542 7.443023 1.414014 2.820724 8.325065 0.000000 7.868215 6.270973 3.868382 6.393569 4.495389 4.463424 5.983102 5.956588 2.464507 6.442405 2.816565 1.411924 7.227788 2.441833 0.000000 8.644167 7.431306 4.382692 7.223866 5.169566 5.182306 6.664672 6.680045 2.855357 7.507532 2.449378 2.451540 8.326830 1.413191 1.414890 0.000000 4.406395 4.969131 1.111312 3.358778 2.160722 2.167529 2.772850 2.803252 2.147009 4.504120 2.597511 3.455943 5.519055 4.009980 4.611231 4.837769 0.000000 4.589900 4.949352 2.192598 3.509180 1.106149 3.507241 2.182233 3.978721 2.784230 4.170610 3.508134 3.497013 4.525510 4.607973 4.596600 5.069719 2.492867 0.000000 4.204428 3.448208 2.188561 2.849272 1.109503 2.829467 2.194493 3.386702 2.792330 2.898139 4.039222 2.897542 3.361989 5.034675 4.169323 5.092578 3.081530 1.774189 0.000000 4.270641 2.608506 2.194146 2.872017 2.845625 1.105265 3.415813 2.174966 2.799641 2.943611 4.096270 2.841508 4.276397 5.086305 4.137663 5.108353 3.089683 3.853264 2.681083 0.000000 4.663403 4.018707 2.189391 3.516684 3.506245 1.106302 3.966938 2.180577 2.799132 4.207038 3.618121 3.431864 5.628186 4.709270 4.564820 5.109974 2.491894 4.349843 3.843603 1.774534 0.000000 2.661590 3.969086 3.529312 2.185075 2.198687 3.993254 1.104705 3.497635 4.747067 2.774300 5.724691 5.305274 2.686521 6.951516 6.606809 7.337997 3.778066 2.520321 2.543407 4.268724 5.026591 0.000000 2.550431 4.506809 2.819832 2.142908 2.187041 3.350117 1.107494 2.777644 4.227217 3.499971 4.947786 5.192187 4.041881 6.313850 6.504881 6.990767 2.570406 2.521369 3.108689 4.059338 4.151797 1.775248 0.000000 2.622950 3.884939 2.865595 2.149630 3.395203 2.189918 2.803425 1.108427 4.271511 3.498299 5.045392 5.185674 4.763608 6.402401 6.511210 7.039347 2.644605 4.224998 4.076690 3.092342 2.495146 3.798850 2.587722 0.000000 2.818303 2.581540 3.520929 2.180424 3.963209 2.177644 3.493488 1.107319 4.730542 2.732337 5.793768 5.197864 4.206440 7.007271 6.519450 7.324982 3.816790 5.014788 4.189459 2.460910 2.519594 4.337934 3.792737 1.794465 0.000000 0.993101 3.313765 4.839296 2.036215 4.546993 4.084131 3.274107 2.581698 6.307257 2.692345 7.346373 6.891495 3.463338 8.682776 8.297943 9.107416 4.930934 5.415156 4.869373 4.422791 4.727200 3.612214 3.406237 2.716357 2.501715 0.000000 6.726644 6.898059 2.755381 5.624650 3.818213 3.909042 4.881363 4.976774 2.175795 6.587010 1.097573 3.431540 7.532552 2.177436 3.914132 3.441414 2.324838 3.632329 4.497575 4.579150 3.792785 5.733935 4.676219 4.814986 5.866812 7.247094 0.000000 6.025484 4.130985 2.779522 4.532505 3.097861 2.982538 4.386823 4.292502 2.184874 4.340480 3.435020 1.097127 5.154880 3.917763 2.170455 3.439691 3.838645 3.624099 2.485385 2.343770 3.476437 4.975315 5.138418 5.083183 4.777679 6.411834 4.344547 0.000000 3.709150 3.032136 4.662460 3.062575 3.391910 4.692845 3.004623 4.387243 5.555326 2.161151 6.824411 5.486842 1.107855 7.829105 6.689774 7.775303 5.376244 3.935014 2.801021 4.359166 5.786584 2.449254 4.033856 5.168339 4.814103 4.317758 7.185697 4.731401 0.000000 2.616653 3.247677 5.304691 2.757595 4.170651 5.101791 3.103640 4.242993 6.515991 2.173436 7.727454 6.717177 1.102799 8.901823 8.035697 9.042431 5.771007 4.788287 3.981102 5.002059 6.133687 2.503103 3.851053 4.825976 4.525166 3.147816 7.885553 6.025502 1.785077 0.000000 3.839214 2.576819 5.744076 3.535409 4.763267 5.297979 4.162045 4.725340 6.712016 2.159422 8.065491 6.544451 1.101339 9.084676 7.759978 8.955029 6.473095 5.511363 4.181521 4.821485 6.292555 3.781121 5.122608 5.592849 4.746004 4.069875 8.443795 5.638843 1.789419 1.812627 0.000000 9.006567 8.549027 4.737491 7.755013 5.686829 5.757066 7.023258 7.097934 3.455145 8.432226 2.178392 3.916834 9.313787 1.096130 3.437526 2.179343 4.682882 5.384456 6.017019 6.086602 5.519459 7.771822 7.007338 7.119312 7.868185 9.509672 2.503674 5.013885 8.813285 9.835380 10.109953 0.000000 8.485463 6.514681 4.743030 6.993190 5.220357 5.164685 6.678622 6.627229 3.453840 6.812527 3.912708 2.175858 7.510992 3.436332 1.096157 2.179382 5.583365 5.369237 4.695975 4.635986 5.300618 7.219476 7.314068 7.294958 7.084878 8.879719 5.010278 2.493057 6.947751 8.406703 7.908255 4.345487 0.000000 9.732495 8.406473 5.478519 8.304093 6.229251 6.242839 7.738460 7.754452 3.951183 8.531225 3.444181 3.445154 9.314388 2.181981 2.183233 1.095827 5.911746 6.076818 6.101322 6.117534 6.119511 8.378428 8.068671 8.117477 8.365372 10.189958 4.348102 4.343434 8.725996 10.058863 9.899691 2.514961 2.513914 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:13,16,14,15,11,12,5,6,7,8,10,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.1/rA:34OO1CCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s3;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2203255 0.2652228 0.2494598 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= 8778 NPrTT= 44346 LenC2= 8064 LenP2D= 26909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.48D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.482806862219 -693.601703972094 -0.118897109875 -693.722915301296 -0.121211329202 -692.910463810124 0.812451491172 -693.728767810907 -0.818304000783 -693.819799912959 -0.091032102051 -693.820095332268 -0.000295419309 -693.820290115669 -0.000194783401 -693.820305137416 -0.000015021748 -693.820188954388 0.000116183029 -693.820188684294 0.000000270094 -693.820189357639 -0.000000673345 -693.820189482016 -0.000000124377 -693.820189527254 -0.000000045238 -693.820189529525 -0.000000002271 -693.820189529593 -0.000000000068 -693.820189529631 -0.000000000038 -693.820189530 17 6.902404053414e+02 -3.793862428636e+03 1.320753760220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203032. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 2.48D+02 9.04D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 5.80D+01 1.98D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 1.97D-01 5.70D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 3.92D-05 7.60D-04. 57 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.49D-08 1.54D-05. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.88D-12 1.25D-07. 1 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 1.00D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.453 3.930 144.275 0.074 3.247 110.976 296.789 11.049 290.045 0.635 23.927 192.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.699S 2017-10-22T22:11:21.000+02:00 -18.77345 -18.76402 -9.99370 -9.96717 -9.91072 -9.90779 -9.90405 -9.90376 -9.90280 -9.90164 -9.90149 -9.90069 -9.90034 -9.89937 -9.89834 -9.89269 -0.96160 -0.93496 -0.77965 -0.75675 -0.70492 -0.68309 -0.67169 -0.67083 -0.64596 -0.57434 -0.56046 -0.54680 -0.53389 -0.50994 -0.47330 -0.46045 -0.45237 -0.43062 -0.41245 -0.40885 -0.39731 -0.38997 -0.38297 -0.38046 -0.36938 -0.36663 -0.35803 -0.35481 -0.33883 -0.33229 -0.32392 -0.31912 -0.31338 -0.30564 -0.30167 -0.29788 -0.28358 -0.27243 -0.26788 -0.24594 -0.22309 -0.21442 -0.19925 -0.07807 -0.03590 -0.03308 0.04104 0.06962 0.08298 0.08629 0.09643 0.10583 0.11631 0.11863 0.12397 0.12966 0.13150 0.13747 0.14021 0.14532 0.15586 0.15777 0.16090 0.16783 0.17057 0.17760 0.17952 0.19218 0.19619 0.20636 0.21141 0.22014 0.22172 0.23080 0.23731 0.24900 0.25537 0.25809 0.26454 0.27957 0.28293 0.29316 0.29637 0.31566 0.31853 0.32129 0.32828 0.34055 0.34378 0.35019 0.35212 0.36869 0.37482 0.38437 0.39906 0.39952 0.40788 0.41257 0.42559 0.43102 0.43360 0.44034 0.45167 0.46239 0.47228 0.48113 0.49112 0.50240 0.50575 0.51557 0.52420 0.53854 0.54517 0.57550 0.59224 0.59514 0.61730 0.61773 0.62906 0.65369 0.66638 0.67771 0.71262 0.72598 0.76301 0.78299 0.80459 0.83095 0.84691 0.85637 0.87986 0.89900 0.90448 0.91345 0.92309 0.93132 0.95516 0.97345 1.00055 1.01514 1.03824 1.04077 1.06722 1.08328 1.09058 1.11308 1.12400 1.13699 1.15284 1.15532 1.18422 1.20000 1.22036 1.24388 1.24799 1.28051 1.29119 1.33669 1.38339 1.43805 1.47209 1.50922 1.69049 1.78365 22.33127 22.42104 22.52196 22.56021 22.56518 22.60944 22.62224 22.63203 22.66396 22.66912 22.68499 22.69359 22.71786 22.78309 41.53643 41.54984 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 O O 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 -0.455006 -0.204006 -0.201241 0.224558 -0.450679 -0.467028 -0.489655 -0.506338 0.545499 0.167202 -0.474454 -0.399619 -0.788922 -0.221376 -0.249514 -0.247355 0.196375 0.223320 0.209926 0.245661 0.214633 0.228852 0.225656 0.220344 0.214790 0.340431 0.231383 0.233145 0.239244 0.268401 0.251506 0.223557 0.223368 0.227341 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 O O C C C C C C C C C C C C C C -0.114575 -0.204006 -0.004866 0.224558 -0.017432 -0.006735 -0.035147 -0.071204 0.545499 0.167202 -0.243071 -0.166473 -0.029771 0.002180 -0.026145 -0.020013 0.00000 2.91418569e-02 -4.05197843e-01 -3.76475094e-01 1.91453115e+02 3.92951340e+00 1.44275026e+02 7.42610970e-02 3.24730486e+00 1.10975746e+02 -14.4470 -11.1235 -0.0009 -0.0007 -0.0006 13.9571 32.9173 42.1263 45.4836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4914 41.9879 45.4559 86.6063 131.0832 158.7863 167.0654 211.5847 254.1200 264.3509 288.9333 292.2733 303.1501 361.7188 369.8989 404.4023 445.6412 455.8522 471.9459 482.9534 534.2975 538.2382 600.7742 616.1424 639.0347 651.2481 706.2986 768.1472 776.4215 789.9375 851.1116 853.2695 897.4853 909.2796 928.9542 929.4332 958.7821 973.4159 974.9700 989.5280 992.7189 995.0536 1023.5051 1029.8575 1051.9950 1073.6301 1084.8790 1118.8243 1123.8517 1136.8727 1171.2222 1178.1733 1188.7523 1197.6288 1209.1990 1257.1526 1265.5852 1297.4321 1304.9605 1316.8128 1325.1559 1331.6116 1333.9041 1346.9349 1362.2161 1366.1947 1384.0866 1441.1839 1441.5864 1450.6859 1457.0433 1466.1403 1474.9940 1477.4997 1483.2594 1591.3600 1612.6275 1615.3131 2955.5651 2974.6743 2980.6176 2984.0876 2996.8607 3000.4440 3039.6552 3041.9637 3060.5242 3063.4969 3077.2903 3112.9787 3115.5634 3123.9819 3130.8038 3141.7440 3160.8806 3535.5000 3.8547 4.6775 5.1953 4.0546 3.4151 1.5576 1.5718 5.0800 3.6046 4.4216 2.9382 2.5235 3.2967 2.1160 1.1698 2.8100 3.2913 3.1992 2.8829 2.3876 3.1775 4.0025 3.1707 6.3844 4.4751 3.0790 1.6614 1.9827 2.4792 1.5078 1.2475 2.8655 2.4039 1.6272 2.7038 1.6348 1.7821 1.4281 1.9477 4.8292 1.4438 2.0801 2.2842 2.0732 2.0296 1.7012 1.7883 1.7638 2.1185 1.6954 1.0628 1.8406 1.1133 1.2837 2.1808 1.3441 1.8848 1.3617 1.6751 1.3584 1.4141 1.4239 1.5998 1.4760 1.4767 1.3278 5.1748 1.2120 1.7105 1.0872 1.0616 1.0865 1.1650 1.1196 1.9232 5.9284 6.1503 8.5806 1.0814 1.0647 1.0590 1.0392 1.0626 1.0615 1.1001 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