Gaussian 09 GINC-KIMIK2065 CBGUSER 000192243 EM64L-G09RevD.01 19-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 256.12419999999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,12,19,14,11,10,9,8,6,5,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:35OOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s8;s4s9;s1s10;s5s8;s6s11;s2;s14;s14;s15;s16;s7s17s18;s9;s10;s11;s12;s12;s13;s13;s3;s4;s5;s6;s15;s16;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7709.inp" -scrdir="/scratch/" chk=000192243.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 000192243 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 8 11 8 14 9 27 10 28 12 29 13 30 19 35 9 12 10 20 11 21 13 22 23 24 25 26 15 16 17 31 18 32 19 33 19 34 1.4292 1.4634 1.4383 1.3931 1.4203 1.0028 1.4255 0.9827 1.4269 0.9912 1.4286 0.9828 1.3765 0.9877 1.56 1.539 1.5536 1.1143 1.5458 1.1121 1.531 1.1163 1.108 1.1108 1.1058 1.1092 1.4095 1.3969 1.3881 1.0894 1.3981 1.0916 1.4096 1.0891 1.4005 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 12 13 19 1 1 1 2 2 9 3 3 3 8 8 10 4 4 4 9 9 11 1 1 1 10 10 13 5 5 5 8 8 23 6 6 6 11 11 25 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 2 3 4 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 14 27 28 29 30 35 2 9 12 9 12 12 8 10 20 10 20 20 9 11 21 11 21 21 10 13 22 13 22 22 8 23 24 23 24 24 11 25 26 25 26 26 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 110.9542 120.508 110.7984 110.488 110.0987 110.0389 111.9977 109.2498 107.1716 106.7864 101.6144 110.7822 120.8281 113.5474 104.6624 110.0489 105.0779 110.7726 112.5415 110.9834 104.9922 110.099 105.8016 110.4725 114.317 105.8584 105.3394 107.049 114.4994 111.2117 112.2144 112.1776 109.8297 103.3718 110.7487 110.9482 109.517 110.3806 109.6594 102.8647 111.6566 111.6337 110.299 113.2418 124.1362 122.5235 118.8263 119.6683 121.501 118.7654 120.5242 120.7051 118.6579 121.8229 119.5193 118.7396 120.18 121.0778 114.7354 122.782 122.4825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 14 14 14 8 8 27 27 27 28 28 28 29 29 29 30 30 30 35 35 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 9 9 9 3 3 3 8 8 8 20 20 20 4 4 4 9 9 9 21 21 21 1 1 1 10 10 10 22 22 22 2 2 16 16 2 2 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 11 11 11 8 8 8 14 14 9 9 9 10 10 10 12 12 12 13 13 13 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 9 12 10 13 22 1 9 12 15 16 8 10 20 9 11 21 8 23 24 11 25 26 17 18 3 10 20 3 10 20 3 10 20 5 23 24 5 23 24 5 23 24 4 11 21 4 11 21 4 11 21 1 13 22 1 13 22 1 13 22 6 25 26 6 25 26 6 25 26 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 7 18 7 18 7 17 7 17 88.2607 -21.0752 -151.8782 23.8825 145.5465 -94.8378 62.917 175.9355 -54.4524 147.1332 -36.404 -55.0658 -169.1033 69.7452 74.2905 -171.8412 -48.3412 -62.4295 61.1907 177.9833 -62.2158 61.2047 178.5576 178.5706 -1.5588 -104.3354 9.4534 131.2438 141.0954 -105.1158 16.6746 18.1054 131.8942 -106.3154 103.3038 -19.8004 -141.642 -137.8273 99.0685 -22.773 -19.3213 -142.4255 95.733 -122.2696 124.372 0.1456 117.8516 4.4932 -119.7332 -2.7795 -116.1379 119.6357 -134.0044 110.4223 -18.0796 -16.5486 -132.122 99.3761 105.2385 -10.3349 -138.8368 84.6427 -37.611 -161.6001 -159.4831 78.2631 -45.726 -31.4878 -153.7415 82.2694 176.6376 -2.6183 0.1099 -179.146 -176.81 2.3638 -0.6651 178.5086 0.4375 -179.5809 179.6792 -0.3392 0.6477 -179.9255 -178.5245 0.9024 179.425 -0.446 -0.557 179.572 -179.9688 -0.1082 0.6097 -179.5297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9578 LenP2D= 31109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.71D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00182 0.00403 0.00540 0.00764 0.01253 0.01343 0.01523 0.01807 0.02001 0.02008 0.02026 0.02045 0.02077 0.02099 0.02107 0.02117 0.02162 0.02217 0.02539 0.03466 0.03760 0.04085 0.04955 0.05145 0.05434 0.05496 0.05736 0.05810 0.05985 0.06176 0.06478 0.07350 0.07609 0.08166 0.10755 0.11402 0.11712 0.12130 0.13636 0.13884 0.14388 0.15604 0.15898 0.15994 0.15998 0.16001 0.16009 0.16038 0.16173 0.16436 0.18743 0.19234 0.20542 0.21710 0.22064 0.22090 0.22995 0.23994 0.24755 0.24933 0.25603 0.26753 0.27144 0.29295 0.30107 0.31525 0.32195 0.32356 0.32471 0.32535 0.32715 0.33023 0.33359 0.33948 0.34835 0.34901 0.35083 0.35330 0.35551 0.40218 0.40741 0.41382 0.41445 0.41984 0.42082 0.42545 0.44794 0.45104 0.45490 0.46060 0.47451 0.48665 0.49351 0.49684 0.49934 0.50818 0.50885 0.51361 RFO step: Lambda=-2.09381545D-07. 1 2 3 0.00180119 0.00000172 0.00000000 0.00000100 0.00000036 0.00000036 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 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 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 2.77868 2.84709 2.76159 2.69467 2.75514 1.90108 2.76647 1.87152 2.79084 1.87692 2.76948 1.87359 2.65977 1.86902 2.93733 2.91951 2.95134 2.08611 2.91947 2.09572 2.88844 2.08643 2.08760 2.07922 2.10071 2.08395 2.67368 2.67184 2.65921 2.06756 2.67089 2.06376 2.67345 2.06663 2.67344 2.07456 1.90793 2.11492 1.91927 1.90886 1.86740 1.88205 1.93629 1.98596 1.82768 1.85557 1.82827 1.93942 2.02841 1.97689 1.90998 1.89614 1.82182 1.91616 1.94281 1.99910 1.85201 1.94278 1.84347 1.86292 1.96344 1.85783 1.86134 1.88028 2.00928 1.90747 1.94107 1.92127 1.93345 1.84616 1.92862 1.92020 1.91252 1.95094 1.94327 1.83804 1.91361 1.91469 1.90141 2.01105 2.16945 2.10039 2.09760 2.07660 2.10896 2.08399 2.09412 2.10496 2.08898 2.11642 2.07777 2.09790 2.08359 2.10158 2.03644 2.14943 2.09731 1.48203 -0.50411 -2.66070 0.26689 2.42042 -1.77741 1.10023 3.08602 -0.99348 2.51905 -0.69540 0.09518 -1.92946 2.22926 1.10970 3.13614 -1.00556 -1.04306 1.09527 -3.11685 -0.92103 1.22585 -2.99915 3.12215 -0.01537 -1.54040 0.53580 2.61989 2.64792 -1.55907 0.52503 0.50070 2.57689 -1.62220 0.91570 -1.22547 2.94355 3.08525 0.94407 -1.17009 -1.10986 3.03215 0.91799 -2.50440 1.74742 -0.34580 1.65771 -0.37365 -2.46687 -0.40828 -2.43965 1.75032 -2.04823 2.17676 -0.02210 0.08078 -1.97741 2.10691 2.10659 0.04840 -2.15046 1.06627 -1.09737 3.09842 3.12249 0.95885 -1.12855 -0.97923 3.14032 1.05292 3.08161 -0.05344 0.00975 -3.12530 -3.08623 0.03922 -0.02101 3.10444 0.00592 -3.13849 3.14086 -0.00356 0.01671 -3.14127 -3.10864 0.01657 3.13534 -0.01019 -0.00350 3.13416 3.13620 -0.00119 0.01117 -3.12623 -0.00020 -0.00002 0.00003 -0.00005 -0.00002 0.00002 0.00005 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00007 -0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 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0.00032 -0.00014 0.00009 -0.00007 -0.00002 0.00006 0.00008 -0.00013 0.00002 0.00003 -0.00005 0.00005 -0.00008 0.00003 0.00001 0.00006 -0.00007 -0.00143 -0.00135 -0.00160 0.00227 0.00213 0.00240 -0.00103 -0.00086 -0.00096 0.00151 0.00155 0.00232 0.00227 0.00243 -0.00048 -0.00031 -0.00040 -0.00122 -0.00159 -0.00140 0.00119 0.00115 0.00120 0.00008 0.00006 -0.00055 -0.00022 -0.00044 -0.00083 -0.00050 -0.00073 -0.00043 -0.00010 -0.00032 0.00012 0.00025 0.00025 0.00029 0.00042 0.00042 -0.00013 0.00001 0.00000 0.00185 0.00172 0.00175 0.00177 0.00164 0.00167 0.00171 0.00157 0.00161 -0.00236 -0.00212 -0.00228 -0.00228 -0.00204 -0.00220 -0.00228 -0.00204 -0.00220 -0.00046 -0.00037 -0.00044 -0.00079 -0.00071 -0.00077 -0.00077 -0.00068 -0.00075 0.00002 0.00000 -0.00004 -0.00006 0.00001 -0.00004 0.00006 0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00008 0.00004 0.00005 0.00006 0.00008 -0.00002 -0.00004 -0.00007 -0.00008 2.77778 2.84697 2.76197 2.69454 2.75495 1.90116 2.76645 1.87153 2.79069 1.87686 2.76956 1.87362 2.65978 1.86903 2.93729 2.91978 2.95153 2.08611 2.91962 2.09575 2.88843 2.08641 2.08757 2.07920 2.10069 2.08395 2.67376 2.67186 2.65914 2.06757 2.67090 2.06377 2.67348 2.06665 2.67340 2.07457 1.90790 2.11500 1.91892 1.90891 1.86757 1.88194 1.93629 1.98625 1.82784 1.85550 1.82801 1.93918 2.02858 1.97687 1.91034 1.89595 1.82168 1.91637 1.94259 1.99910 1.85206 1.94272 1.84358 1.86289 1.96337 1.85759 1.86126 1.88050 2.00931 1.90737 1.94124 1.92127 1.93352 1.84620 1.92829 1.92034 1.91262 1.95096 1.94318 1.83806 1.91362 1.91466 1.90147 2.01087 2.16977 2.10024 2.09769 2.07654 2.10894 2.08405 2.09419 2.10483 2.08900 2.11645 2.07773 2.09795 2.08351 2.10161 2.03645 2.14949 2.09724 1.48061 -0.50546 -2.66230 0.26916 2.42255 -1.77501 1.09920 3.08516 -0.99444 2.52055 -0.69385 0.09750 -1.92720 2.23170 1.10922 3.13583 -1.00595 -1.04428 1.09368 -3.11825 -0.91984 1.22700 -2.99795 3.12223 -0.01531 -1.54095 0.53558 2.61945 2.64708 -1.55958 0.52430 0.50026 2.57679 -1.62252 0.91583 -1.22522 2.94381 3.08554 0.94449 -1.16967 -1.10999 3.03215 0.91799 -2.50256 1.74914 -0.34405 1.65948 -0.37201 -2.46520 -0.40658 -2.43807 1.75193 -2.05059 2.17465 -0.02438 0.07850 -1.97945 2.10471 2.10431 0.04637 -2.15266 1.06581 -1.09774 3.09798 3.12169 0.95815 -1.12932 -0.98000 3.13964 1.05217 3.08163 -0.05344 0.00971 -3.12536 -3.08621 0.03919 -0.02095 3.10445 0.00591 -3.13853 3.14086 -0.00358 0.01670 -3.14124 -3.10860 0.01665 3.13538 -0.01014 -0.00343 3.13424 3.13618 -0.00123 0.01110 -3.12631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000023 0.007585 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.729062e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 8 11 8 14 9 27 10 28 12 29 13 30 19 35 9 12 10 20 11 21 13 22 23 24 25 26 15 16 17 31 18 32 19 33 19 34 1.4704 1.5066 1.4614 1.426 1.458 1.006 1.464 0.9904 1.4768 0.9932 1.4655 0.9915 1.4075 0.989 1.5544 1.5449 1.5618 1.1039 1.5449 1.109 1.5285 1.1041 1.1047 1.1003 1.1116 1.1028 1.4148 1.4139 1.4072 1.0941 1.4134 1.0921 1.4147 1.0936 1.4147 1.0978 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 8 9 10 12 13 19 1 1 1 2 2 9 3 3 3 8 8 10 4 4 4 9 9 11 1 1 1 10 10 13 5 5 5 8 8 23 6 6 6 11 11 25 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 2 3 4 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 14 27 28 29 30 35 2 9 12 9 12 12 8 10 20 10 20 20 9 11 21 11 21 21 10 13 22 13 22 22 8 23 24 23 24 24 11 25 26 25 26 26 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 109.3165 121.1759 109.966 109.3697 106.994 107.8334 110.9414 113.7871 104.7185 106.3164 104.7521 111.1208 116.2191 113.2677 109.4339 108.6408 104.3823 109.788 111.3145 114.5398 106.1123 111.3132 105.6231 106.7376 112.4967 106.4457 106.647 107.7323 115.1235 109.2898 111.2151 110.0808 110.7783 105.7772 110.5019 110.0191 109.5794 111.7806 111.3409 105.3121 109.6417 109.7035 108.9428 115.2246 124.3005 120.3432 120.1837 118.9806 120.8346 119.4039 119.9841 120.6055 119.6899 121.2622 119.0477 120.201 119.3807 120.4116 116.6792 123.1532 120.1672 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 11 8 8 8 14 14 14 8 8 27 27 27 28 28 28 29 29 29 30 30 30 35 35 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 9 9 9 3 3 3 8 8 8 20 20 20 4 4 4 9 9 9 21 21 21 1 1 1 10 10 10 22 22 22 2 2 16 16 2 2 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 11 11 11 8 8 8 14 14 9 9 9 10 10 10 12 12 12 13 13 13 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 9 12 10 13 22 1 9 12 15 16 8 10 20 9 11 21 8 23 24 11 25 26 17 18 3 10 20 3 10 20 3 10 20 5 23 24 5 23 24 5 23 24 4 11 21 4 11 21 4 11 21 1 13 22 1 13 22 1 13 22 6 25 26 6 25 26 6 25 26 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 7 18 7 18 7 17 7 84.9143 -28.8833 -152.4468 15.2916 138.6798 -101.8381 63.0383 176.8159 -56.922 144.3307 -39.8436 5.4536 -110.5501 127.7275 63.5812 179.6876 -57.6141 -59.763 62.7544 -178.5823 -52.7711 70.236 -171.8385 178.8862 -0.8809 -88.2584 30.6988 150.1088 151.7145 -89.3282 30.0818 28.6878 147.645 -92.945 52.466 -70.2143 168.6532 176.7717 54.0914 -67.0411 -63.5904 173.7293 52.5968 -143.4917 100.1198 -19.8129 94.98 -21.4085 -141.3412 -23.3929 -139.7814 100.2859 -117.3549 124.7194 -1.2661 4.6283 -113.2975 120.7171 120.699 2.7733 -123.2122 61.0927 -62.8744 177.5264 178.9053 54.9382 -64.6611 -56.1057 179.9272 60.328 176.5633 -3.0621 0.5587 -179.0666 -176.8278 2.2474 -1.2038 177.8713 0.3395 -179.8221 179.9578 -0.2038 0.9576 -179.9813 -178.1117 0.9495 179.6416 -0.5839 -0.2003 179.5741 179.6912 -0.0681 0.6397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.12419999999986 AuxInfo=1/0/N:17,18,15,16,13,12,19,14,11,10,9,8,6,5,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:35OOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s8;s4s9;s1s10;s5s8;s6s11;s2;s14;s14;s15;s16;s7s17s18;s9;s10;s11;s12;s12;s13;s13;s3;s4;s5;s6;s15;s16;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338117 0.000000 3.307504 3.518112 0.000000 3.453618 3.713393 3.389096 0.000000 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13232 0.85937 0.93577 0.92734 1.24273 1.00769 1.19405 0.42523 0.20442 0.38792 1.13224 0.85938 0.93410 0.91573 0.98064 1.31582 1.17137 0.14397 0.46636 0.36655 1.13226 0.85953 0.93599 0.91633 1.13173 1.06804 1.27125 0.41161 0.28554 0.45460 1.13230 0.85949 0.94354 0.90795 1.23607 1.24072 0.98563 0.42759 0.46377 0.23668 1.13226 0.85957 0.93926 0.89894 1.01794 1.13715 1.31374 0.23811 0.39962 0.50423 1.13230 0.85953 0.94488 0.89133 1.06340 1.10999 1.28749 0.26880 0.38329 0.47478 1.13226 0.85948 0.94601 0.89025 1.07468 1.18175 1.21700 0.32022 0.38668 0.42156 1.17456 0.81373 0.76568 0.44292 0.82453 0.77468 0.86518 0.04033 -0.02056 0.02055 1.17443 0.81392 0.74429 0.60213 0.80966 0.85570 0.89711 0.02712 0.13007 0.20005 1.17442 0.81400 0.74755 0.57288 0.94969 0.87646 0.73835 0.21658 0.07521 -0.01481 1.17446 0.81387 0.75249 0.55509 0.83113 0.87437 0.84677 0.08859 0.04030 0.06805 1.17434 0.81412 0.74188 0.62700 0.79779 0.91472 0.90284 0.08865 0.20251 0.15804 1.17438 0.81417 0.74763 0.61351 0.87180 0.79436 0.93762 0.13391 0.10484 0.19093 1.17437 0.81399 0.77123 0.30104 0.77908 0.90146 0.88558 -0.06471 0.05686 0.06428 1.17435 0.81407 0.75197 0.53730 0.91997 0.86457 0.84958 0.03660 0.20538 0.21704 1.17430 0.81408 0.75075 0.50736 0.94272 0.85852 0.84819 0.03312 0.16588 0.19190 1.17432 0.81413 0.75127 0.52591 0.94261 0.85730 0.84080 0.09725 0.15583 0.17222 1.17428 0.81412 0.74272 0.53732 0.91783 0.87628 0.86170 0.07301 0.19364 0.22084 1.17442 0.81405 0.77757 0.29325 0.77533 0.89900 0.87719 -0.00691 0.03641 0.06615 0.50810 0.21659 0.51049 0.23640 0.50402 0.21246 0.51282 0.25181 0.50981 0.24259 0.51358 0.28694 0.51230 0.26577 0.46499 0.15779 0.49077 0.15918 0.48028 0.15504 0.49237 0.16448 0.51406 0.22608 0.50966 0.20228 0.51295 0.22798 0.51812 0.25542 0.48534 0.16213 -0.4514 0.6902 -1.8582 2.0330 -106.3311 -120.7426 -107.3100 -10.4372 -8.0772 11.2176 5.1301 -9.2814 4.1512 -10.4372 -8.0772 11.2176 -1.5250 61.2352 -11.7903 68.2829 -32.3989 -18.7723 4.6097 3.3299 3.1041 15.2176 -4876.2396 -1808.7975 -773.2395 -316.0534 -120.3829 -319.8003 27.2410 61.7740 46.5165 -1088.3107 -794.3753 -410.7231 96.0425 8.8299 -83.8639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.12419999999986 AuxInfo=1/0/N:17,18,15,16,13,12,19,14,11,10,9,8,6,5,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:35OOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s8;s4s9;s1s10;s5s8;s6s11;s2;s14;s14;s15;s16;s7s17s18;s9;s10;s11;s12;s12;s13;s13;s3;s4;s5;s6;s15;s16;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.455835 0.000000 3.157560 3.658797 0.000000 3.404018 3.298462 3.695351 0.000000 2.758100 3.769229 2.721640 5.389315 0.000000 2.882019 5.200668 5.047950 4.723695 4.722264 0.000000 6.793582 5.644417 9.075762 8.332355 7.833441 8.568376 0.000000 1.470415 1.461369 2.516373 3.304720 2.476830 4.314199 6.609340 0.000000 2.395741 2.389243 1.457958 2.545881 3.106202 4.695382 7.975312 1.554369 0.000000 2.444296 3.097130 2.465770 1.463954 4.117992 3.880507 8.426169 2.461953 1.561783 0.000000 1.506617 3.164974 3.299832 2.405258 3.901988 2.479215 7.767537 2.428504 2.474979 1.544918 0.000000 2.413581 2.479819 2.893114 4.810504 1.476848 5.047888 6.632208 1.544936 2.631500 3.826485 3.705611 0.000000 2.434261 4.594507 3.859233 3.587646 4.252996 1.465544 8.873868 3.609942 3.558002 2.593886 1.528499 4.549274 0.000000 3.099840 1.425958 4.943240 4.441390 4.399141 5.632086 4.225365 2.515241 3.761078 4.343950 4.029976 3.040228 5.371828 0.000000 4.481720 2.398906 5.902075 5.323118 5.458911 7.036516 3.698456 3.682434 4.731631 5.438889 5.339477 4.005947 6.738442 1.414849 0.000000 3.038005 2.510921 5.602275 5.061016 4.575602 5.054432 3.760716 3.092052 4.518174 4.843993 4.065648 3.476629 5.168908 1.413878 2.453974 0.000000 5.495049 3.705333 7.221360 6.548258 6.463299 7.823602 2.402203 4.899850 6.073134 6.701880 6.411940 5.063598 7.738208 2.446223 1.407194 2.836638 0.000000 4.398262 3.778393 6.978678 6.344113 5.731416 6.106567 2.482010 4.472064 5.909881 6.233628 5.402120 4.650129 6.422477 2.441087 2.822681 1.413376 2.452439 0.000000 5.459371 4.240660 7.685488 6.990154 6.576499 7.421357 1.407490 5.216357 6.568680 7.039993 6.437885 5.328253 7.601992 2.819282 2.440033 2.451682 1.414729 1.414723 0.000000 3.310702 2.413840 2.091213 2.632015 3.885346 5.710413 8.009564 2.190095 1.103922 2.216118 3.356811 3.156477 4.561083 3.824887 4.500802 4.857285 5.900846 6.178766 6.616956 0.000000 3.223249 4.134262 2.422793 2.133837 4.459951 4.091001 9.510696 3.321546 2.160249 1.109008 2.219868 4.480656 2.643378 5.413006 6.502589 5.883138 7.785179 7.280732 8.122892 2.790170 0.000000 2.121835 3.278130 4.273318 2.344565 4.801767 2.731146 7.347756 3.009282 3.221736 2.175489 1.104090 4.384241 2.185569 3.910412 5.159509 3.833252 6.117024 5.055584 6.073955 3.892191 2.958554 0.000000 2.751790 2.705237 3.980347 5.463492 2.135185 5.261594 5.745960 2.191509 3.569395 4.605978 4.209129 1.104709 5.047560 2.701194 3.616487 2.854995 4.433767 3.828466 4.516862 4.043594 5.364384 4.707476 0.000000 3.372203 2.796641 2.943367 5.174469 2.067684 6.061152 6.978999 2.182033 2.839945 4.286844 4.503212 1.100276 5.419848 3.441589 4.080561 4.179275 5.195906 5.267380 5.701558 3.028038 4.877756 5.184547 1.801565 0.000000 2.692237 4.878635 3.312895 4.083609 3.705971 2.137603 9.406807 3.652011 3.443699 2.813176 2.171259 4.316934 1.111648 5.764196 7.116254 5.660651 8.180081 6.953801 8.108743 4.507454 2.591427 3.099768 4.946505 5.112604 0.000000 3.404965 5.323389 4.459167 3.597519 5.267111 2.053663 9.654740 4.469388 4.155561 2.885433 2.165420 5.538449 1.102781 6.160369 7.480668 6.008117 8.497345 7.241003 8.393001 5.050976 2.685012 2.523602 6.084713 6.343012 1.802166 0.000000 2.976236 3.797747 1.006011 4.402687 1.804874 4.851824 8.858098 2.465672 2.034542 3.070574 3.480068 2.360158 3.871565 4.902714 5.924008 5.399540 7.157113 6.727824 7.502011 2.799950 3.114809 4.507085 3.414878 2.534719 3.201917 4.647072 0.000000 4.182114 3.740678 3.779114 0.990364 5.827065 5.619905 8.908908 3.815152 2.769293 2.021312 3.283730 5.232744 4.387759 4.973377 5.680447 5.778133 6.963417 7.050213 7.565867 2.519464 2.393020 3.331420 5.976433 5.406996 4.734061 4.335518 4.630332 0.000000 2.343971 3.958017 3.147287 5.344542 0.993221 3.867479 7.772852 2.626491 3.382306 4.045882 3.484699 2.006240 3.608980 4.478645 5.689334 4.377402 6.614303 5.521938 6.539215 4.317943 4.387541 4.359503 2.394199 2.881625 3.114476 4.672946 2.296505 5.920616 0.000000 2.440004 4.789984 4.936055 4.973813 4.119770 0.991462 7.853423 3.890483 4.567093 4.055619 2.596715 4.415838 2.005193 5.066955 6.475591 4.378961 7.193771 5.386171 6.727420 5.588339 4.428294 2.905011 4.485752 5.481037 2.455011 2.873115 4.588971 5.877106 3.213092 0.000000 4.947112 2.574952 5.788594 5.269637 5.721105 7.632804 4.581116 3.898299 4.648726 5.479423 5.683158 4.248133 7.142394 2.167697 1.094106 3.436827 2.180725 3.916615 3.438639 4.173069 6.489824 5.576382 4.082389 4.065381 7.450390 7.828448 5.934081 5.436269 6.098626 7.140737 0.000000 2.330207 2.773273 5.261078 4.800902 4.163463 4.006161 4.657786 2.878068 4.278943 4.400802 3.354686 3.354169 4.260785 2.176022 3.441898 1.092097 3.928404 2.182205 3.444392 4.845988 5.362421 3.176162 2.851266 4.265241 4.782087 5.132288 5.000210 5.624419 3.755431 3.303761 4.333605 0.000000 6.531889 4.582391 8.042792 7.347313 7.366722 8.904585 2.595262 5.831649 6.907944 7.592486 7.415412 5.941870 8.778381 3.445478 2.184826 3.930075 1.093616 3.436065 2.167920 6.607399 8.667572 7.109079 5.337873 5.928847 9.208191 9.514514 8.015631 7.667954 7.593088 8.284549 2.535535 5.021790 0.000000 4.829809 4.676707 7.640240 7.006966 6.193050 6.064077 2.749966 5.175709 6.638543 6.833902 5.803801 5.301745 6.622928 3.433788 3.920452 2.173774 3.449336 1.097809 2.186093 7.029513 7.836347 5.419690 4.426952 6.032157 7.191072 7.434332 7.315227 7.791127 5.837012 5.314233 5.014339 2.508090 4.343340 0.000000 6.941276 6.120944 9.446179 8.700122 8.044374 8.429731 0.989042 6.952920 8.377075 8.732960 7.915164 6.959828 8.895781 4.701287 4.423365 3.950642 3.244667 2.548095 1.988547 8.526116 9.798576 7.468997 6.020269 7.425932 9.457691 9.678243 9.169546 9.355828 7.873230 7.696258 5.387251 4.680282 3.567406 2.394400 0.000000 0.5989460 0.2092788 0.1989283 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= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9558 LenP2D= 31005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.09D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -991.823338854318 -991.874539182846 -0.051200328528 -992.141988965849 -0.267449783003 -992.157112097814 -0.015123131965 -992.161946945618 -0.004834847804 -992.163831400724 -0.001884455105 -992.163862990400 -0.000031589676 -992.163867361354 -0.000004370954 -992.164092481751 -0.000225120397 -992.164092700972 -0.000000219221 -992.164092819771 -0.000000118798 -992.164093032949 -0.000000213178 -992.164093037785 -0.000000004836 -992.164093037907 -0.000000000121 -992.164093037987 -0.000000000081 -992.164093037998 -0.000000000010 -992.164093038 16 9.887175009132e+02 -5.442966081050e+03 1.903731589440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77606010e-01 2.71543436e-01 -7.31056321e-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 8 8 8 8 8 8 8 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 -0.008563543 -0.006746635 -0.021143989 -0.000974071 0.008603783 0.020106722 -0.026466254 0.022955919 -0.000848900 -0.001348669 -0.012591330 0.025095622 -0.014967663 0.015508105 -0.024178351 0.010237468 -0.025607301 -0.004744206 0.025809741 -0.005590436 -0.005691260 0.011465487 0.000972174 0.007157276 -0.005476378 -0.000951118 -0.005486547 0.013507021 -0.000385328 0.003093393 -0.009941624 -0.000807128 -0.003084421 0.014898557 0.006509435 -0.001652046 -0.008296287 -0.003118389 0.012540162 -0.000827680 0.006932045 0.006292193 -0.001889837 -0.000385048 0.000557534 -0.004468076 -0.007464764 -0.006718736 0.004240166 -0.000294842 -0.000180542 0.001015446 0.002020557 0.001178106 0.000676052 0.004150040 0.003168920 0.004522936 -0.008827679 -0.003835920 0.005200264 0.003239092 -0.006788786 -0.011319678 0.000650963 -0.000378566 0.003345950 -0.001874589 0.004386010 -0.000755545 -0.007241878 0.001038001 -0.003505289 0.008053431 0.001733653 0.001368844 0.006492215 -0.000411326 -0.003690927 -0.008673934 0.000417585 -0.003644104 0.003117099 0.003359246 0.000197641 0.002322372 0.000565698 0.005038629 0.001175968 -0.003063973 -0.002049664 0.001563068 0.001340230 0.000694565 0.001192942 0.001083396 0.002932298 0.000671905 0.000241997 0.002567996 -0.005374045 -0.004831572 0.000466230 -0.000196670 -0.000316603 0.026466254 0.008575962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.197245353976 -992.197262675696 -0.000017321720 -992.197262237743 0.000000437953 -992.197262968293 -0.000000730549 -992.197262977111 -0.000000008818 -992.197262983578 -0.000000006467 -992.197262983996 -0.000000000418 -992.197262983979 0.000000000017 -992.197262983978 0.000000000001 -992.197262984 9 9.877250891718e+02 -5.417661070527e+03 1.891356236162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802426 -18.801573 -18.801053 -18.798203 -18.774837 -18.767048 -18.758326 -10.034530 -9.975225 -9.974723 -9.970061 -9.969852 -9.969535 -9.968110 -9.957162 -9.921149 -9.917454 -9.916560 -9.914571 -1.007288 -0.975481 -0.967199 -0.954371 -0.942575 -0.931980 -0.927217 -0.786065 -0.729147 -0.719282 -0.691972 -0.672280 -0.662264 -0.607479 -0.578541 -0.575033 -0.561047 -0.536929 -0.504617 -0.502769 -0.491717 -0.487144 -0.463397 -0.455947 -0.443058 -0.439106 -0.422498 -0.410369 -0.408943 -0.392080 -0.387747 -0.379793 -0.378363 -0.372183 -0.369212 -0.359769 -0.350654 -0.341242 -0.333898 -0.318172 -0.308000 -0.305165 -0.301191 -0.294773 -0.287543 -0.267289 -0.259564 -0.246528 -0.239231 -0.238279 -0.227612 -0.219890 -0.192240 -0.051212 -0.031188 -0.006795 0.018351 0.023703 0.026965 0.053456 0.058639 0.065328 0.076128 0.082096 0.092247 0.105918 0.112061 0.116172 0.123420 0.128584 0.136099 0.138266 0.140598 0.146464 0.149822 0.155531 0.162949 0.170011 0.171851 0.175279 0.188630 0.196739 0.205946 0.212511 0.222150 0.232490 0.241596 0.251981 0.255466 0.268425 0.286769 0.296653 0.303075 0.306851 0.320715 0.325312 0.335020 0.339497 0.343263 0.353584 0.357753 0.363424 0.371815 0.375861 0.377427 0.379778 0.384955 0.393553 0.396470 0.410962 0.412017 0.421793 0.430450 0.443313 0.458386 0.467220 0.477577 0.492532 0.498188 0.499484 0.518642 0.531537 0.563668 0.574748 0.610900 0.624482 0.626921 0.630331 0.642827 0.652339 0.674144 0.684752 0.695282 0.700141 0.717145 0.734031 0.767007 0.782349 0.802854 0.807471 0.816627 0.842473 0.845002 0.857695 0.869550 0.888893 0.893270 0.903701 0.924249 0.934221 0.945348 0.954767 0.969155 0.980721 0.989578 1.000995 1.023061 1.025145 1.033034 1.047839 1.052207 1.076221 1.081337 1.101416 1.105563 1.129662 1.135581 1.162139 1.173271 1.185264 1.233155 1.242352 1.279020 1.333440 1.348380 1.427425 1.463682 1.648209 1.661153 1.700306 1.717861 1.783334 1.798812 1.894981 22.264581 22.387516 22.501049 22.518146 22.543793 22.564293 22.572720 22.609742 22.619922 22.642527 22.683650 22.760812 41.454198 41.477291 41.507750 41.512293 41.544631 41.554923 41.601574 29.116966 29.115287 29.118426 29.116990 29.117916 29.118844 29.117761 15.960523 15.957253 15.957458 15.957882 15.958172 15.956873 15.957301 15.958647 15.954999 15.954497 15.954748 15.955031 2.272667 2.580826 2.551495 2.516426 2.560377 2.616243 2.612621 1.596716 1.747357 1.910906 1.612111 1.899993 1.661564 1.747709 1.500928 1.782571 1.621578 1.619135 1.513240 1.431684 1.657685 1.567665 1.687989 1.596167 1.450324 1.512909 1.642619 1.368849 1.436730 1.377410 1.416469 1.575280 1.632100 1.409956 1.451272 1.487678 1.863480 1.796405 2.137070 1.888509 2.091093 2.159252 2.091027 2.152610 2.137117 2.082516 2.340516 2.355672 1.174436 2.227157 2.266163 2.273655 1.893045 1.370831 1.758612 1.852987 2.140418 1.692708 1.605172 1.795104 1.740125 1.897699 1.874787 1.725426 1.846971 1.880240 1.625409 1.701089 2.068376 1.626225 1.446097 1.530355 1.789819 1.504695 1.854847 1.499396 1.670610 2.082696 1.759209 2.069892 1.798485 2.203414 1.339446 1.622691 1.672068 1.939918 1.733492 1.687918 1.931583 1.594886 1.430795 1.820736 1.511283 1.506468 1.980217 1.429666 1.986544 2.167638 1.508363 1.916841 1.964524 1.885343 1.661370 1.677379 1.903536 2.130755 2.178347 1.973939 2.122536 1.983281 1.924060 2.019573 2.169761 1.929916 2.114073 1.941316 2.070712 1.850017 1.706805 1.976608 1.993133 1.856137 2.294729 2.108994 3.214747 2.325670 2.394032 2.535251 2.383746 2.179835 2.522149 2.623012 2.732101 2.531443 2.504111 2.255012 2.663095 2.737242 2.924363 2.729721 2.868909 2.777312 2.910467 2.921490 2.842588 2.883019 2.895999 2.909479 2.743354 2.933091 2.843924 2.835992 2.877523 2.779276 2.937473 2.816711 2.936456 2.913043 2.941647 2.875731 2.827242 2.947745 2.724969 2.691130 3.035654 2.730957 3.077816 2.751075 2.784819 2.826029 2.955136 2.920946 3.062104 2.918527 3.021804 3.333136 3.021767 4.709761 4.750766 5.102167 5.044443 5.148476 5.213016 5.460421 57.408153 57.415504 57.408633 57.410558 57.408354 57.405787 57.383520 57.392574 57.390500 57.377997 57.396867 57.382516 105.849561 105.851470 105.846780 105.846008 105.846461 105.839853 105.840859 9.877250891718D+02 PT4733.900S 2017-10-19T07:10:30.000+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 35 O O O O O O O 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 -0.316834 -0.286161 -0.466884 -0.433736 -0.440828 -0.415781 -0.429900 0.298411 -0.254479 -0.150329 -0.045110 -0.421883 -0.383156 0.316805 -0.370838 -0.286819 -0.331627 -0.411769 0.293539 0.275311 0.253111 0.283520 0.235376 0.247595 0.199475 0.221929 0.377219 0.350051 0.364679 0.343150 0.259856 0.288055 0.259070 0.226451 0.352529 0.00000 -18.76705 -18.75833 -10.03453 -9.97522 -9.97472 -9.97006 -9.96985 -9.96954 -9.96811 -9.95716 -9.92115 -9.91745 -9.91656 -9.91457 -1.00729 -0.97548 -0.96720 -0.95437 -0.94258 -0.93198 -0.92722 -0.78606 -0.72915 -0.71928 -0.69197 -0.67228 -0.66226 -0.60748 -0.57854 -0.57503 -0.56105 -0.53693 -0.50462 -0.50277 -0.49172 -0.48714 -0.46340 -0.45595 -0.44306 -0.43911 -0.42250 -0.41037 -0.40894 -0.39208 -0.38775 -0.37979 -0.37836 -0.37218 -0.36921 -0.35977 -0.35065 -0.34124 -0.33390 -0.31817 -0.30800 -0.30517 -0.30119 -0.29477 -0.28754 -0.26729 -0.25956 -0.24653 -0.23923 -0.23828 -0.22761 -0.21989 -0.19224 -0.05121 -0.03119 -0.00679 0.01835 0.02370 0.02697 0.05346 0.05864 0.06533 0.07613 0.08210 0.09225 0.10592 0.11206 0.11617 0.12342 0.12858 0.13610 0.13827 0.14060 0.14646 0.14982 0.15553 0.16295 0.17001 0.17185 0.17528 0.18863 0.19674 0.20595 0.21251 0.22215 0.23249 0.24160 0.25198 0.25547 0.26843 0.28677 0.29665 0.30307 0.30685 0.32072 0.32531 0.33502 0.33950 0.34326 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13239 0.85934 0.93731 0.94000 1.23473 1.01320 1.16016 0.42343 0.24304 0.40426 1.13232 0.85933 0.93922 0.92626 0.96406 1.31313 1.15640 0.16027 0.46689 0.36835 1.13230 0.85950 0.94015 0.91281 1.12515 1.27750 1.04755 0.42038 0.49803 0.24685 1.13236 0.85942 0.94725 0.91775 1.27397 1.20073 0.96093 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0.75117 0.53390 0.93231 0.85722 0.83655 0.09720 0.15027 0.17146 1.17433 0.81415 0.74349 0.54511 0.90640 0.87174 0.85427 0.05377 0.18588 0.21872 1.17446 0.81407 0.77498 0.31847 0.76549 0.89434 0.86874 -0.00616 0.03919 0.07991 0.51325 0.21974 0.51106 0.24296 0.50960 0.20610 0.51178 0.23427 0.51113 0.22801 0.51195 0.28961 0.51316 0.25639 0.45963 0.16815 0.48750 0.16814 0.47738 0.15709 0.48693 0.17139 0.51184 0.23252 0.50998 0.20690 0.51079 0.23329 0.51297 0.26608 0.48494 0.16090 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 O O O O O O O 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 -0.347861 -0.286216 -0.460231 -0.438394 -0.439199 -0.430375 -0.434093 0.233403 -0.208433 -0.124285 -0.055522 -0.423558 -0.362366 0.324577 -0.377087 -0.295035 -0.318573 -0.367848 0.276510 0.267004 0.245976 0.284305 0.253952 0.260865 0.198439 0.230444 0.372223 0.344362 0.365525 0.341687 0.255644 0.283120 0.255922 0.220952 0.354165 0.00000 4.20599649e-01 8.76359683e-02 -4.17587065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0691 0.2227 -1.0614 1.5228 -114.9918 -121.1469 -106.1485 -5.1651 -11.8141 7.5435 -0.8961 -7.0512 7.9473 -5.1651 -11.8141 7.5435 40.5428 50.9740 3.3285 73.6894 -52.1076 -11.1589 7.3898 9.4641 15.8089 25.3226 -5310.9628 -1470.7547 -886.2398 -319.2661 -230.8166 -296.4851 -101.0530 -72.2509 38.8146 -1121.0906 -908.1435 -416.2952 57.5647 -62.5637 -100.5065 0 -992.197263 4.045E-9 5.185E-5 -0.6662314,-5.2423739,5.9086053,-3.8401013,-8.7835008,5.6084121 C01 [X(C12H16O7)] 0.4205996 0.087636 -0.4175871 @ -0.000024154 0.000237431 0.000083521 0.000077679 0.000072571 0.000018501 -0.000016910 0.000059709 0.000053834 0.000032612 0.000002078 0.000042446 0.000031452 0.000070494 0.000017670 -0.000006978 -0.000005275 -0.000000827 0.000016125 0.000001119 0.000002595 -0.000130352 -0.000312970 -0.000028106 0.000090755 0.000021128 -0.000006395 -0.000028697 0.000025558 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AuxInfo=1/0/N:17,18,15,16,13,12,19,14,11,10,9,8,6,5,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:35OOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s8;s4s9;s1s10;s5s8;s6s11;s2;s14;s14;s15;s16;s7s17s18;s9;s10;s11;s12;s12;s13;s13;s3;s4;s5;s6;s15;s16;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000192243 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.12419999999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,12,19,14,11,10,9,8,6,5,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:35OOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s8;s4s9;s1s10;s5s8;s6s11;s2;s14;s14;s15;s16;s7s17s18;s9;s10;s11;s12;s12;s13;s13;s3;s4;s5;s6;s15;s16;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8577.inp" -scrdir="/scratch/" chk=000192243-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 000192243 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000441 0.000076 0.132329 0.029259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.171481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.3824408437 222 520 222 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 256.12419999999986 AuxInfo=1/0/N:17,18,15,16,13,12,19,14,11,10,9,8,6,5,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:35OOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s8;s4s9;s1s10;s5s8;s6s11;s2;s14;s14;s15;s16;s7s17s18;s9;s10;s11;s12;s12;s13;s13;s3;s4;s5;s6;s15;s16;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.455835 0.000000 3.157560 3.658797 0.000000 3.404018 3.298462 3.695350 0.000000 2.758100 3.769229 2.721641 5.389315 0.000000 2.882019 5.200668 5.047950 4.723695 4.722264 0.000000 6.793582 5.644417 9.075763 8.332355 7.833442 8.568376 0.000000 1.470415 1.461369 2.516373 3.304720 2.476830 4.314199 6.609341 0.000000 2.395740 2.389244 1.457959 2.545880 3.106202 4.695382 7.975312 1.554370 0.000000 2.444296 3.097130 2.465770 1.463954 4.117991 3.880507 8.426170 2.461954 1.561782 0.000000 1.506617 3.164974 3.299832 2.405258 3.901988 2.479216 7.767537 2.428505 2.474979 1.544918 0.000000 2.413581 2.479818 2.893114 4.810503 1.476849 5.047889 6.632208 1.544935 2.631500 3.826485 3.705611 0.000000 2.434261 4.594507 3.859233 3.587646 4.252996 1.465545 8.873868 3.609942 3.558001 2.593886 1.528499 4.549275 0.000000 3.099840 1.425958 4.943240 4.441390 4.399142 5.632086 4.225366 2.515241 3.761079 4.343949 4.029976 3.040228 5.371828 0.000000 4.481720 2.398906 5.902075 5.323118 5.458912 7.036517 3.698457 3.682434 4.731631 5.438890 5.339477 4.005947 6.738442 1.414849 0.000000 3.038005 2.510920 5.602275 5.061016 4.575603 5.054432 3.760717 3.092052 4.518174 4.843993 4.065647 3.476630 5.168908 1.413878 2.453975 0.000000 5.495049 3.705333 7.221360 6.548257 6.463299 7.823602 2.402204 4.899850 6.073135 6.701880 6.411940 5.063598 7.738208 2.446223 1.407194 2.836638 0.000000 4.398262 3.778393 6.978679 6.344114 5.731416 6.106568 2.482010 4.472064 5.909882 6.233628 5.402120 4.650129 6.422477 2.441088 2.822681 1.413377 2.452439 0.000000 5.459371 4.240660 7.685488 6.990154 6.576500 7.421357 1.407491 5.216357 6.568681 7.039993 6.437884 5.328253 7.601992 2.819282 2.440033 2.451683 1.414729 1.414723 0.000000 3.310701 2.413840 2.091213 2.632015 3.885346 5.710414 8.009564 2.190095 1.103922 2.216118 3.356811 3.156477 4.561083 3.824886 4.500801 4.857284 5.900845 6.178766 6.616956 0.000000 3.223249 4.134262 2.422794 2.133837 4.459951 4.091001 9.510696 3.321546 2.160249 1.109008 2.219868 4.480656 2.643378 5.413006 6.502589 5.883138 7.785179 7.280732 8.122892 2.790170 0.000000 2.121835 3.278130 4.273319 2.344565 4.801768 2.731146 7.347756 3.009283 3.221735 2.175489 1.104091 4.384242 2.185570 3.910412 5.159509 3.833251 6.117024 5.055585 6.073954 3.892190 2.958554 0.000000 2.751790 2.705236 3.980347 5.463492 2.135185 5.261594 5.745960 2.191509 3.569395 4.605977 4.209129 1.104709 5.047560 2.701194 3.616487 2.854996 4.433767 3.828466 4.516862 4.043593 5.364383 4.707476 0.000000 3.372203 2.796641 2.943367 5.174468 2.067685 6.061152 6.979000 2.182033 2.839945 4.286844 4.503212 1.100275 5.419848 3.441589 4.080560 4.179276 5.195906 5.267381 5.701558 3.028037 4.877757 5.184547 1.801565 0.000000 2.692237 4.878635 3.312896 4.083609 3.705970 2.137603 9.406808 3.652011 3.443699 2.813176 2.171260 4.316934 1.111648 5.764196 7.116254 5.660651 8.180081 6.953801 8.108743 4.507454 2.591427 3.099769 4.946505 5.112604 0.000000 3.404964 5.323388 4.459167 3.597519 5.267110 2.053663 9.654740 4.469388 4.155560 2.885433 2.165421 5.538449 1.102781 6.160368 7.480668 6.008116 8.497345 7.241003 8.393001 5.050976 2.685012 2.523602 6.084712 6.343012 1.802166 0.000000 2.976235 3.797747 1.006011 4.402687 1.804874 4.851825 8.858098 2.465672 2.034542 3.070573 3.480068 2.360158 3.871565 4.902713 5.924007 5.399540 7.157113 6.727824 7.502011 2.799950 3.114809 4.507085 3.414878 2.534719 3.201917 4.647072 0.000000 4.182114 3.740679 3.779115 0.990363 5.827065 5.619905 8.908909 3.815152 2.769293 2.021312 3.283730 5.232744 4.387759 4.973377 5.680448 5.778133 6.963417 7.050214 7.565868 2.519465 2.393020 3.331420 5.976433 5.406996 4.734061 4.335518 4.630332 0.000000 2.343971 3.958017 3.147288 5.344542 0.993222 3.867478 7.772852 2.626492 3.382306 4.045882 3.484699 2.006241 3.608980 4.478645 5.689334 4.377402 6.614304 5.521938 6.539215 4.317943 4.387541 4.359504 2.394199 2.881626 3.114476 4.672945 2.296506 5.920617 0.000000 2.440004 4.789983 4.936056 4.973814 4.119770 0.991462 7.853423 3.890483 4.567093 4.055620 2.596716 4.415838 2.005193 5.066955 6.475591 4.378960 7.193771 5.386171 6.727419 5.588339 4.428294 2.905011 4.485752 5.481037 2.455012 2.873115 4.588971 5.877107 3.213092 0.000000 4.947112 2.574953 5.788594 5.269637 5.721106 7.632804 4.581116 3.898299 4.648727 5.479424 5.683158 4.248133 7.142394 2.167698 1.094105 3.436828 2.180725 3.916616 3.438639 4.173069 6.489824 5.576382 4.082389 4.065381 7.450391 7.828448 5.934082 5.436270 6.098626 7.140737 0.000000 2.330207 2.773273 5.261079 4.800902 4.163464 4.006161 4.657787 2.878068 4.278943 4.400802 3.354686 3.354170 4.260785 2.176023 3.441899 1.092097 3.928405 2.182206 3.444392 4.845988 5.362421 3.176162 2.851266 4.265242 4.782087 5.132287 5.000210 5.624420 3.755431 3.303760 4.333605 0.000000 6.531889 4.582391 8.042792 7.347313 7.366723 8.904585 2.595263 5.831648 6.907944 7.592486 7.415411 5.941870 8.778381 3.445478 2.184826 3.930075 1.093616 3.436065 2.167920 6.607398 8.667571 7.109078 5.337873 5.928847 9.208190 9.514513 8.015631 7.667953 7.593088 8.284548 2.535535 5.021790 0.000000 4.829809 4.676707 7.640241 7.006966 6.193050 6.064077 2.749967 5.175709 6.638544 6.833902 5.803801 5.301746 6.622928 3.433789 3.920452 2.173775 3.449336 1.097809 2.186093 7.029513 7.836347 5.419689 4.426952 6.032157 7.191072 7.434332 7.315227 7.791127 5.837012 5.314232 5.014339 2.508090 4.343340 0.000000 6.941276 6.120944 9.446180 8.700122 8.044375 8.429731 0.989041 6.952920 8.377076 8.732960 7.915164 6.959829 8.895781 4.701287 4.423366 3.950642 3.244667 2.548094 1.988547 8.526115 9.798576 7.468997 6.020270 7.425933 9.457691 9.678243 9.169547 9.355828 7.873231 7.696258 5.387251 4.680282 3.567406 2.394401 0.000000 C12H16O7 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 0 256.12419999999986 AuxInfo=1/0/N:17,18,15,16,13,12,19,14,11,10,9,8,6,5,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:35OOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s8;s4s9;s1s10;s5s8;s6s11;s2;s14;s14;s15;s16;s7s17s18;s9;s10;s11;s12;s12;s13;s13;s3;s4;s5;s6;s15;s16;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5989460 0.2092788 0.1989283 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= 10731 NPrTT= 55062 LenC2= 9558 LenP2D= 31005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.09D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -991.880202215579 -991.919341738426 -0.039139522847 -992.172694245672 -0.253352507246 -992.189454918117 -0.016760672444 -992.195185443842 -0.005730525725 -992.197286662560 -0.002101218719 -992.197340641721 -0.000053979160 -992.197346084073 -0.000005442353 -992.197369480455 -0.000023396381 -992.197369448182 0.000000032273 -992.197369842595 -0.000000394413 -992.197369965706 -0.000000123111 -992.197369974093 -0.000000008387 -992.197369974355 -0.000000000261 -992.197369974452 -0.000000000097 -992.197369974441 0.000000000011 -992.197369974 16 9.877245108395e+02 -5.417659909386e+03 1.891355587728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922925. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 2.95D+02 1.11D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 9.24D+01 2.10D+00. 105 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 4.09D-01 5.65D-02. 105 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 2.05D-04 1.55D-03. 76 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.98D-08 1.18D-05. 7 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 2.43D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 8.01D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.63D-15 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.562 5.159 145.292 0.244 13.848 111.491 323.776 13.495 273.893 -4.009 41.805 184.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2567.400S 2017-10-19T07:21:22.000+02:00 -18.80246 -18.80159 -18.80106 -18.79820 -18.77483 -18.76704 -18.75835 -10.03453 -9.97522 -9.97474 -9.97007 -9.96984 -9.96955 -9.96811 -9.95715 -9.92116 -9.91747 -9.91657 -9.91458 -1.00730 -0.97549 -0.96720 -0.95437 -0.94257 -0.93198 -0.92722 -0.78608 -0.72915 -0.71928 -0.69198 -0.67229 -0.66226 -0.60748 -0.57855 -0.57504 -0.56105 -0.53693 -0.50462 -0.50278 -0.49172 -0.48714 -0.46340 -0.45595 -0.44306 -0.43912 -0.42250 -0.41038 -0.40894 -0.39209 -0.38775 -0.37980 -0.37837 -0.37218 -0.36921 -0.35977 -0.35066 -0.34125 -0.33390 -0.31818 -0.30801 -0.30517 -0.30120 -0.29478 -0.28754 -0.26730 -0.25957 -0.24653 -0.23924 -0.23828 -0.22761 -0.21990 -0.19225 -0.05123 -0.03119 -0.00680 0.01835 0.02370 0.02696 0.05345 0.05864 0.06532 0.07609 0.08208 0.09224 0.10592 0.11206 0.11617 0.12342 0.12859 0.13609 0.13827 0.14059 0.14646 0.14982 0.15552 0.16294 0.17001 0.17184 0.17527 0.18863 0.19674 0.20595 0.21250 0.22215 0.23249 0.24158 0.25200 0.25543 0.26841 0.28675 0.29665 0.30304 0.30681 0.32069 0.32530 0.33500 0.33947 0.34323 0.35355 0.35774 0.36339 0.37181 0.37575 0.37740 0.37978 0.38493 0.39355 0.39645 0.41095 0.41199 0.42178 0.43040 0.44329 0.45839 0.46720 0.47760 0.49250 0.49819 0.49949 0.51864 0.53154 0.56362 0.57472 0.61088 0.62452 0.62690 0.63033 0.64282 0.65237 0.67414 0.68474 0.69527 0.70015 0.71714 0.73403 0.76700 0.78235 0.80285 0.80746 0.81663 0.84247 0.84501 0.85769 0.86954 0.88886 0.89327 0.90369 0.92425 0.93420 0.94534 0.95475 0.96914 0.98073 0.98957 1.00099 1.02306 1.02513 1.03307 1.04785 1.05223 1.07621 1.08135 1.10143 1.10558 1.12965 1.13559 1.16214 1.17329 1.18527 1.23315 1.24236 1.27902 1.33346 1.34837 1.42742 1.46370 1.64822 1.66116 1.70032 1.71786 1.78332 1.79878 1.89500 22.26457 22.38752 22.50104 22.51814 22.54380 22.56428 22.57272 22.60973 22.61992 22.64253 22.68364 22.76080 41.45419 41.47729 41.50774 41.51229 41.54461 41.55490 41.60155 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 O O O O O O O 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 -0.347741 -0.286238 -0.460090 -0.438399 -0.439168 -0.430392 -0.434084 0.233454 -0.208795 -0.123970 -0.055743 -0.423595 -0.362201 0.324587 -0.377135 -0.295210 -0.318605 -0.367867 0.276460 0.267036 0.245927 0.284288 0.253922 0.260868 0.198402 0.230433 0.372264 0.344364 0.365532 0.341677 0.255735 0.283171 0.255957 0.220992 0.354164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O C C C C C C C C C C C C -0.347741 -0.286238 -0.087825 -0.094035 -0.073636 -0.088716 -0.079920 0.233454 0.058241 0.121957 0.228545 0.091195 0.066634 0.324587 -0.121400 -0.012038 -0.062648 -0.146875 0.276460 0.00000 4.28971702e-01 1.02656185e-01 4.05952633e-01 1.98561803e+02 5.15935638e+00 1.45291818e+02 2.44285487e-01 1.38480604e+01 1.11491192e+02 -7.2973 -0.0008 -0.0006 -0.0001 6.3177 11.6703 16.7842 23.1796 35.4121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0596 22.9317 35.2547 59.1029 77.2980 103.8876 130.7003 149.5563 162.9213 183.5310 231.9113 235.8463 241.6372 295.2524 303.6542 312.0071 333.3620 340.1869 358.4349 376.7188 397.3065 406.9271 415.6185 434.5291 444.2680 479.8464 497.7903 521.3874 531.9941 611.5852 617.3268 650.7851 677.6579 706.7770 712.6203 739.7824 762.8174 805.3262 820.4467 833.5610 837.4888 892.8528 933.2679 942.2232 954.1447 955.8192 966.6338 987.0433 991.8057 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