Gaussian 09 GINC-KIMIK2197 CBGUSER 000011128 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.11009999999987 0 1 AuxInfo=1/0/N:15,16,13,17,11,9,8,10,12,14,7,6,4,3,5,1,2/E:(1,2)/CRV:4.2,11.1/rA:34OOOOOON1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;s7s14;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-85925.inp" -scrdir="/scratch/" chk=000011128.chk nprocshared=24 mem=100GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011128 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 11 12 12 14 8 25 9 26 10 27 13 34 17 9 10 18 11 19 12 20 13 21 22 23 24 15 16 17 28 29 30 31 32 33 1.4287 1.4257 1.4272 1.419 1.4284 0.9725 1.4252 0.9724 1.4274 0.9725 1.4159 0.972 1.1604 1.5288 1.5287 1.097 1.5305 1.0959 1.5287 1.0965 1.5254 1.098 1.0959 1.0946 1.0942 1.5283 1.5283 1.4724 1.0962 1.0961 1.0971 1.0961 1.0967 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 9 10 13 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 23 2 2 2 15 15 16 14 14 14 28 28 29 14 14 14 31 31 32 1 2 3 4 5 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 14 25 26 27 34 9 10 18 10 18 18 8 11 19 11 19 19 8 12 20 12 20 20 9 13 21 13 21 21 2 10 22 10 22 22 11 23 24 23 24 24 15 16 17 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 112.5526 111.3168 107.4144 108.0007 108.1187 107.8431 108.0161 109.4483 106.3834 111.2211 111.002 110.6076 109.3063 109.3051 107.4332 110.7837 108.3054 111.6236 109.3899 108.25 106.8169 111.3339 110.2759 110.6403 109.9491 107.5436 109.2003 111.728 110.7096 107.6093 109.7327 110.5217 110.5063 107.9382 110.6214 107.4651 108.5685 109.4795 107.4502 112.4488 110.4757 108.2941 108.4409 108.4302 108.5541 110.8385 110.2617 110.246 111.3917 113.4931 110.5969 107.9185 107.77 105.3379 110.7273 110.9298 111.9593 106.455 108.5291 108.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 7 7 17 17 14 14 1 1 -1 -2 180.0147 estimate D2E/DX2|estimate D2E/DX2 180.0443 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 12 12 12 11 11 11 14 14 14 12 12 12 25 25 25 26 26 26 27 27 27 34 34 34 3 3 3 10 10 10 18 18 18 3 3 3 9 9 9 18 18 18 4 4 4 8 8 8 19 19 19 5 5 5 8 8 8 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 13 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 13 21 2 10 22 1 10 22 15 16 17 9 10 18 8 11 19 8 12 20 11 23 24 4 11 19 4 11 19 4 11 19 5 12 20 5 12 20 5 12 20 1 13 21 1 13 21 1 13 21 1 2 22 1 2 22 1 2 22 6 23 24 6 23 24 6 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 63.2041 -174.9396 -58.4482 178.9062 -62.1703 56.655 -59.5019 179.9953 62.6808 -59.7925 179.7844 60.0085 57.9484 179.1802 -61.2902 -62.0126 59.3935 -179.3239 60.1424 -61.335 179.494 -82.8921 40.2081 157.6083 -69.8084 169.6849 46.9518 170.0673 49.5606 -73.1725 46.4596 -74.0471 163.2198 72.5521 -167.852 -44.6414 -168.1752 -48.5793 74.6314 -44.3429 75.253 -161.5364 -176.396 64.2736 -55.6485 -55.8886 -175.2191 64.8588 64.8969 -54.4335 -174.3556 174.1526 -65.8403 53.4957 53.8819 173.889 -66.775 -69.1202 50.8869 170.2229 -61.2185 177.4884 56.3696 59.5241 -61.7691 177.1122 -178.7484 59.9584 -61.1603 -45.232 76.8117 -165.0587 73.6828 -164.2735 -46.1439 -163.9593 -41.9156 76.2141 59.7648 -58.2038 -178.9745 -59.1564 -177.125 62.1043 178.4764 60.5079 -60.2628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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= 9316 NPrTT= 47379 LenC2= 8605 LenP2D= 28444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.63D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00340 0.00399 0.00447 0.00660 0.00812 0.00892 0.01019 0.01310 0.01390 0.01540 0.01973 0.03029 0.03233 0.04217 0.04761 0.04802 0.05002 0.05184 0.05352 0.05454 0.05523 0.05601 0.05627 0.05771 0.05874 0.06085 0.06160 0.06260 0.06400 0.06768 0.07030 0.07143 0.07378 0.07849 0.08595 0.09177 0.10628 0.11211 0.11842 0.12035 0.13954 0.14548 0.15180 0.15742 0.15849 0.16011 0.16026 0.16048 0.16129 0.16335 0.16529 0.16593 0.17099 0.17691 0.18789 0.19788 0.19994 0.20885 0.21294 0.26321 0.26953 0.28310 0.29445 0.29602 0.29851 0.30054 0.31321 0.32432 0.33446 0.33809 0.34009 0.34060 0.34104 0.34132 0.34134 0.34155 0.34208 0.34293 0.34333 0.34363 0.34473 0.35681 0.37656 0.40359 0.41371 0.41553 0.43023 0.43818 0.48193 0.51549 0.52390 0.52948 0.53242 0.55299 1.13444 RFO step: Lambda=-1.14155460D-07. 1 2 0.00089338 0.00000057 0.00000038 0.00000006 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 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 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 2.79539 2.79838 2.70094 2.82862 2.77010 1.87474 2.80826 1.87675 2.76401 1.87438 2.76561 1.87943 2.25476 2.89584 2.91032 2.11107 2.91753 2.08032 2.90662 2.09546 2.93079 2.11284 2.10736 2.09625 2.08124 2.92450 2.91260 2.81690 2.08310 2.08405 2.08636 2.08425 2.08137 2.08451 1.96130 2.04858 1.88874 1.90425 1.87251 1.88305 1.96045 1.84924 1.91297 1.94951 1.90164 1.88827 1.93037 1.95922 1.81303 1.92020 1.93237 1.90630 1.91950 1.87415 1.94798 1.92141 1.89905 1.90167 1.87632 1.89137 1.89763 1.96228 1.91566 1.91896 1.84962 1.92178 1.90726 1.90650 1.96152 1.91614 1.98986 1.92889 1.84515 1.91185 1.88606 1.89867 1.90271 1.81762 1.93674 1.96338 1.91915 1.92231 1.89090 1.94416 1.93190 1.88493 1.91242 1.89881 1.89447 1.92591 1.93116 1.89822 1.90498 1.90864 3.16674 3.12659 1.11056 -3.04761 -0.96228 -3.13933 -1.07954 1.02642 -1.73866 2.47459 0.34346 -1.39625 2.78774 0.71992 0.78884 2.92189 -1.32768 -1.16917 0.98279 3.04010 -0.98275 -3.07340 1.12672 -1.11033 1.05204 3.10368 -1.06703 3.04179 0.93297 3.14105 0.96668 -1.14213 1.05598 -1.11839 3.05598 1.16950 -3.05200 -0.96914 -2.97368 -0.91199 1.17087 -0.88072 1.18096 -3.01936 3.09256 1.01237 -1.12941 -1.03298 -3.11316 1.02823 1.09144 -0.98874 -3.13053 3.03232 -1.22650 0.93171 0.94289 2.96725 -1.15773 -1.13838 0.88598 3.04419 -1.75628 2.35538 0.28941 0.31509 -1.85643 2.36079 2.45502 0.28350 -1.78247 -0.99677 1.07409 -3.09402 1.01015 3.08101 -1.08710 -3.12362 -1.05277 1.06231 1.01297 -1.06556 3.10289 -1.04490 -3.12342 1.04503 3.09064 1.01211 -1.10262 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00004 -0.00002 -0.00004 0.00008 0.00000 0.00003 0.00003 -0.00002 0.00006 -0.00006 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 0.00017 -0.00006 -0.00008 -0.00004 -0.00002 0.00006 -0.00003 -0.00010 0.00004 0.00003 0.00003 -0.00003 0.00003 -0.00008 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1.92133 1.89917 1.90165 1.87649 1.89132 1.89779 1.96229 1.91555 1.91880 1.84950 1.92181 1.90713 1.90665 1.96150 1.91624 1.98983 1.92890 1.84520 1.91181 1.88600 1.89876 1.90277 1.81768 1.93651 1.96356 1.91909 1.92229 1.89103 1.94397 1.93197 1.88494 1.91238 1.89883 1.89443 1.92595 1.93111 1.89823 1.90500 1.90867 3.16670 3.12681 1.11019 -3.04789 -0.96269 -3.13905 -1.07914 1.02687 -1.73985 2.47336 0.34201 -1.39540 2.78832 0.72060 0.78919 2.92206 -1.32764 -1.16993 0.98202 3.03958 -0.98191 -3.07241 1.12756 -1.10985 1.05244 3.10422 -1.06668 3.04208 0.93327 3.14147 0.96704 -1.14177 1.05639 -1.11803 3.05634 1.16920 -3.05230 -0.96943 -2.97408 -0.91240 1.17047 -0.88088 1.18080 -3.01952 3.09244 1.01220 -1.12931 -1.03302 -3.11326 1.02842 1.09115 -0.98909 -3.13060 3.03201 -1.22685 0.93149 0.94288 2.96720 -1.15764 -1.13848 0.88584 3.04419 -1.75614 2.35557 0.28955 0.31542 -1.85605 2.36111 2.45509 0.28362 -1.78240 -0.99789 1.07294 -3.09522 1.00924 3.08007 -1.08809 -3.12447 -1.05364 1.06138 1.01240 -1.06613 3.10228 -1.04567 -3.12420 1.04422 3.08984 1.01130 -1.10346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000017 0.002721 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.814915e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 11 12 12 14 8 25 9 26 10 27 13 34 17 9 10 18 11 19 12 20 13 21 22 23 24 15 16 17 28 29 30 31 32 33 1.4793 1.4808 1.4293 1.4968 1.4659 0.9921 1.4861 0.9931 1.4627 0.9919 1.4635 0.9946 1.1932 1.5324 1.5401 1.1171 1.5439 1.1009 1.5381 1.1089 1.5509 1.1181 1.1152 1.1093 1.1013 1.5476 1.5413 1.4906 1.1023 1.1028 1.1041 1.1029 1.1014 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 11 12 8 9 10 13 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 23 2 2 2 15 15 16 14 14 14 28 28 29 14 14 14 31 31 32 1 2 3 4 5 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 14 25 26 27 34 9 10 18 10 18 18 8 11 19 11 19 19 8 12 20 12 20 20 9 13 21 13 21 21 2 10 22 10 22 22 11 23 24 23 24 24 15 16 17 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 112.3743 117.3751 108.2168 109.1056 107.2871 107.8909 112.3254 105.9539 109.6051 111.6986 108.9559 108.1898 110.6021 112.2549 103.8788 110.0192 110.7168 109.2227 109.9791 107.3811 111.6111 110.0888 108.8073 108.9578 107.5053 108.3673 108.7261 112.4303 109.7592 109.9482 105.9755 110.11 109.2782 109.2346 112.3866 109.7868 114.0107 110.5174 105.7194 109.5408 108.0634 108.7859 109.0172 104.1422 110.9668 112.4933 109.9595 110.1403 108.3406 111.3923 110.6895 107.9985 109.5736 108.7939 108.545 110.3464 110.6473 108.7601 109.1475 109.3569 -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 A61 7 17 14 1 -1 181.441 -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 12 12 12 11 11 11 14 14 14 12 12 12 25 25 25 26 26 26 27 27 27 34 34 34 3 3 3 10 10 10 18 18 18 3 3 3 9 9 9 18 18 18 4 4 4 8 8 8 19 19 19 5 5 5 8 8 8 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 13 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 13 21 2 10 22 1 10 22 15 16 17 9 10 18 8 11 19 8 12 20 11 23 24 4 11 19 4 11 19 4 11 19 5 12 20 5 12 20 5 12 20 1 13 21 1 13 21 1 13 21 1 2 22 1 2 22 1 2 22 6 23 24 6 23 24 6 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 63.6302 -174.6152 -55.1346 -179.8706 -61.8533 58.8092 -99.6179 141.7837 19.6786 -79.999 159.726 41.2486 45.1974 167.4118 -76.0705 -66.9883 56.3094 174.1847 -56.3072 -176.093 64.5561 -63.6172 60.2772 177.8278 -61.1362 174.2816 53.4553 179.9691 55.3869 -65.4394 60.503 -64.0792 175.0945 67.0073 -174.8669 -55.5274 -170.3792 -52.2534 67.086 -50.4617 67.6641 -172.9964 177.1907 58.0047 -64.7107 -59.1851 -178.3711 58.9135 62.535 -56.6509 -179.3663 173.7391 -70.2733 53.3828 54.0234 170.0109 -66.333 -65.2244 50.7632 174.4193 -100.6276 134.9533 16.582 18.0536 -106.3655 135.2632 140.6626 16.2434 -102.1278 -57.1107 61.5407 -177.2744 57.8774 176.5288 -62.2864 -178.9704 -60.319 60.8658 58.0388 -61.0521 177.7827 -59.8682 -178.9591 59.8757 177.0808 57.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.11009999999987 AuxInfo=1/0/N:15,16,13,17,11,9,8,10,12,14,7,6,4,3,5,1,2/E:(1,2)/CRV:4.2,11.1/rA:34OOOOOON1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;s7s14;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333114 0.000000 4.106994 4.786856 0.000000 3.662506 5.517050 2.890590 0.000000 3.653751 2.829923 2.946360 4.795887 0.000000 2.773084 4.915330 5.021740 3.505042 5.939722 0.000000 2.642336 3.364871 6.679453 5.978676 5.842202 3.582893 0.000000 2.872190 3.753549 1.428433 2.410219 2.413150 4.258072 5.507622 0.000000 2.423996 4.178846 2.393460 1.425153 3.759457 2.890206 4.891091 1.528845 0.000000 2.428508 2.391224 2.414835 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85930 0.94191 0.91490 1.11742 1.05027 1.28271 0.31356 0.21358 0.39702 1.13233 0.85929 0.94372 0.92957 0.96437 1.22413 1.25513 0.13329 0.38668 0.39272 1.13229 0.85949 0.94415 0.90943 0.97853 1.27274 1.21333 0.18978 0.46645 0.43331 1.13228 0.85951 0.94174 0.91226 1.13414 1.31498 1.01936 0.38481 0.50616 0.20661 1.13231 0.85946 0.94713 0.90991 1.35364 1.06362 1.04348 0.50907 0.33163 0.22952 1.13230 0.85950 0.94725 0.89767 1.10153 1.33933 1.02261 0.30434 0.53112 0.26672 1.16036 0.82962 0.94722 0.73902 0.84711 1.07257 0.82284 0.19063 0.15965 0.20496 1.17436 0.81396 0.74014 0.54343 0.83992 0.87405 0.87067 0.10096 0.11968 0.12255 1.17435 0.81398 0.74260 0.53286 0.76885 0.89847 0.92098 0.06370 0.12654 0.23825 1.17434 0.81393 0.74253 0.54113 0.88306 0.73930 0.96739 0.05059 0.00841 0.26219 1.17437 0.81394 0.74699 0.51519 0.76632 0.92336 0.89728 0.04109 0.01742 0.10455 1.17442 0.81387 0.75654 0.52283 0.81847 0.77514 0.93842 0.00522 0.07420 0.13601 1.17430 0.81416 0.74208 0.63542 0.99410 0.89091 0.74654 0.24057 0.11564 0.06004 1.17437 0.81390 0.75257 0.41982 0.83931 0.81663 0.90625 -0.06710 0.02882 -0.03048 1.17419 0.81424 0.72712 0.70278 0.93869 0.93568 0.86285 0.25409 0.23452 0.12586 1.17419 0.81424 0.72659 0.71541 0.87161 0.93471 0.92839 0.15571 0.20205 0.21635 1.17458 0.81359 0.78482 0.29157 0.80030 0.94644 0.79874 0.20188 0.14393 0.22430 0.52312 0.27490 0.51551 0.16678 0.51127 0.18075 0.52209 0.29048 0.52649 0.30926 0.51904 0.26568 0.51505 0.22989 0.49369 0.15078 0.49780 0.16979 0.50247 0.17992 0.50999 0.24296 0.51574 0.24632 0.51126 0.24324 0.51038 0.25257 0.50974 0.23768 0.51088 0.26476 0.50058 0.15132 1.2203 -1.4926 6.6452 6.9192 -88.3203 -122.9634 -93.9267 10.8576 3.2546 -3.3658 13.4165 -21.2266 7.8101 10.8576 3.2546 -3.3658 -25.5215 10.4424 -5.5625 14.6275 -11.7425 11.4179 12.2855 -2.9345 35.6364 -15.0456 -2934.5866 -1874.6914 -383.5792 -27.0265 29.2515 80.6309 -18.2459 29.8659 1.7375 -838.1867 -538.5268 -334.5928 -35.5928 9.7358 8.7705 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 0 230.11009999999987 AuxInfo=1/0/N:15,16,13,17,11,9,8,10,12,14,7,6,4,3,5,1,2/E:(1,2)/CRV:4.2,11.1/rA:34OOOOOON1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;s7s14;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323952 0.000000 4.188058 4.806975 0.000000 3.777397 5.627971 2.962428 0.000000 3.729911 2.912110 2.886084 4.936066 0.000000 3.357939 5.583115 5.083049 2.931312 6.322479 0.000000 3.566734 3.521271 7.192221 6.749785 5.598244 6.209524 0.000000 2.880905 3.768142 1.465871 2.481795 2.459779 4.283310 5.777054 0.000000 2.438382 4.179495 2.490718 1.486065 3.817018 2.771093 5.687364 1.532413 0.000000 2.474860 2.420141 2.400343 3.853923 1.462654 4.895571 5.112409 1.540076 2.542684 0.000000 1.479259 3.668627 3.835380 2.515914 4.225540 2.528694 4.343895 2.520262 1.543888 2.951675 0.000000 1.480838 1.429275 3.773063 4.306359 2.418525 4.673630 3.593887 2.522875 2.922115 1.538116 2.459426 0.000000 2.457510 4.774570 5.057740 3.023092 5.732487 1.463497 4.862163 3.915565 2.572185 4.387931 1.550908 3.803181 0.000000 3.286653 1.496841 6.102859 6.751530 3.876843 6.596139 2.683526 4.970370 5.376097 3.714279 4.578761 2.500161 5.572717 0.000000 4.363854 2.478949 6.297566 7.348543 3.640489 7.716442 3.513100 5.297939 6.057617 4.052678 5.452155 3.189560 6.656567 1.547579 0.000000 4.232416 2.396549 7.182839 7.886030 5.005352 7.319809 3.526532 6.159063 6.449522 4.797117 5.662060 3.715848 6.436268 1.541284 2.568197 0.000000 3.160014 2.461573 6.586951 6.604689 4.720046 6.225876 1.193168 5.257218 5.375011 4.335204 4.230651 2.848532 4.999233 1.490641 2.488362 2.485903 0.000000 3.318008 4.144718 2.120304 2.729783 2.619874 4.831476 5.622874 1.117131 2.169899 2.166554 2.784883 2.808955 4.228087 5.097444 5.208995 6.453552 5.221250 0.000000 2.691955 4.342289 2.716618 2.050634 4.216646 2.492135 6.207680 2.180299 1.100858 2.844165 2.171321 3.333823 2.781679 5.673625 6.498434 6.534194 5.810129 3.092629 0.000000 2.758129 2.596872 2.589535 4.184698 2.136270 4.854320 5.692076 2.168532 2.834999 1.108869 3.396295 2.168772 4.615246 4.060353 4.584187 4.834867 4.841485 3.079836 2.691445 0.000000 2.121377 3.966821 4.151958 2.817096 4.282632 3.384559 4.023618 2.756987 2.191071 3.281835 1.118068 2.666028 2.199678 4.615718 5.274450 5.883876 4.073523 2.552607 3.097299 4.006522 0.000000 2.127650 2.121435 4.153486 4.506154 2.614715 5.170605 3.175365 2.819696 3.334217 2.184191 2.702964 1.115164 4.089369 2.590758 2.922803 4.054062 2.603350 2.645925 4.017643 3.093689 2.423963 0.000000 3.292488 5.564837 5.650479 3.253942 6.378713 2.123756 5.070670 4.491200 3.205521 5.137097 2.187852 4.508079 1.109286 6.200494 7.187704 7.161062 5.425362 4.563447 3.629787 5.517700 2.322360 4.549033 0.000000 2.410859 4.549103 5.784021 4.065697 6.059404 2.056247 4.359943 4.584593 3.378396 4.721325 2.162759 3.867010 1.101345 5.195070 6.446227 5.862621 4.540516 4.946683 3.436817 4.857368 2.798877 4.225088 1.797313 0.000000 4.684460 5.632410 0.992067 2.505104 3.827430 4.943536 7.759175 2.010525 2.564286 3.262105 4.038179 4.496402 5.076245 6.917121 7.161895 8.024043 7.265402 2.478742 2.794702 3.445164 4.331783 4.810948 5.556694 5.931169 0.000000 4.038058 5.849613 3.354946 0.993133 5.050076 3.514630 6.581891 2.722111 2.039812 4.132966 2.678580 4.449110 3.271339 6.819967 7.294439 8.074869 6.543515 2.548841 2.885261 4.684318 2.564455 4.398735 3.218748 4.331689 2.916777 0.000000 4.448450 3.803701 2.469967 5.001147 0.991881 6.674016 6.569314 2.585711 4.051712 1.996349 4.769583 3.277210 6.253376 4.839574 4.557285 5.890553 5.706239 2.810343 4.372546 2.410707 4.875522 3.516730 6.900802 6.685244 3.409175 5.164995 0.000000 4.834843 2.676598 6.228691 7.683966 3.427827 8.158626 4.532736 5.442309 6.351758 4.062119 5.973262 3.550361 7.238966 2.164194 1.102332 2.776482 3.430052 5.473938 6.682307 4.426445 5.920223 3.515949 7.870558 7.063141 7.160547 7.718780 4.224224 0.000000 4.227626 2.759338 5.740469 6.766005 3.146876 7.485651 3.601448 4.725319 5.596728 3.689103 5.066812 2.951531 6.384762 2.203702 1.102833 3.528527 2.763654 4.444571 6.190014 4.444852 4.720925 2.375742 6.814124 6.340836 6.554934 6.602379 4.051870 1.783999 0.000000 5.228964 3.445566 7.363251 8.290564 4.696998 8.557222 3.589380 6.327259 7.034756 5.135848 6.300685 4.178222 7.414820 2.195737 1.104056 2.848490 2.757910 6.155279 7.509209 5.678422 6.033415 3.794561 7.865683 7.124918 8.209274 8.172951 5.594825 1.802646 1.794355 0.000000 4.698409 2.586695 7.093228 8.172343 4.827808 7.764601 4.543959 6.256078 6.700716 4.779472 6.143969 4.009310 7.018454 2.161794 2.794229 1.102936 3.429374 6.641955 6.691985 4.660744 6.447831 4.481229 7.827843 6.520895 7.992921 8.433120 5.610355 2.547679 3.787344 3.194041 0.000000 3.988266 2.639347 7.311667 7.727558 5.488883 6.769791 3.583933 6.261085 6.300379 4.993424 5.436777 3.859576 5.976355 2.183841 3.520712 1.101415 2.726585 6.668445 6.261708 4.895480 5.805479 4.358899 6.749395 5.274588 8.089237 7.996007 6.351030 3.779505 4.364501 3.853061 1.791913 0.000000 5.128690 3.382007 8.160829 8.800583 5.849407 8.205985 3.628290 7.094411 7.397706 5.761976 6.505860 4.612458 7.230956 2.188910 2.826751 1.103075 2.773262 7.282396 7.549951 5.886297 6.609742 4.760480 7.864014 6.603696 9.001269 8.915876 6.755045 3.136373 3.851496 2.661414 1.797595 1.798688 0.000000 3.831954 6.039729 4.692352 2.229908 6.325080 0.994552 6.790192 4.061297 2.545280 4.958826 2.733438 4.975224 2.006302 7.118288 8.103738 7.964790 6.792061 4.552432 2.367780 4.981580 3.454938 5.396345 2.378298 2.880842 4.377539 2.857567 6.558859 8.515908 7.757361 8.985210 8.361041 7.505942 8.872547 0.000000 0.6631559 0.3120553 0.2370796 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= 201 201 201 201 201 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 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 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 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 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 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= 9316 NPrTT= 47379 LenC2= 8492 LenP2D= 27708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.80D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -895.780555549874 -895.786129495685 -0.005573945811 -896.068929609278 -0.282800113593 -896.074019413022 -0.005089803744 -896.137790769610 -0.063771356587 -896.141840946576 -0.004050176966 -896.141885907647 -0.000044961071 -896.141894723952 -0.000008816304 -896.141896348381 -0.000001624430 -896.141585041032 0.000311307349 -896.141585354302 -0.000000313270 -896.141585319832 0.000000034470 -896.141585402280 -0.000000082448 -896.141585413937 -0.000000011657 -896.141585414750 -0.000000000813 -896.141585414777 -0.000000000027 -896.141585414785 -0.000000000008 -896.141585415 17 8.935420982766e+02 -4.895250164902e+03 1.708132156913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223081551. IVT= 149586 IEndB= 149586 NGot= 13421772800 MDV= 13202998710 LenX= 13202998710 LenY= 13202956653 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.80111250e-01 -5.87225006e-01 2.61441696e+00 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 8 8 8 8 7 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 -0.004049076 0.002635615 -0.007955733 0.025765450 -0.017042980 -0.021119714 -0.001534830 -0.020180876 -0.020239537 0.031945950 0.011627356 -0.006396459 -0.005489925 -0.025814791 -0.016032043 -0.009074257 0.015201715 -0.026299250 0.000470837 0.070735960 -0.012338507 -0.003061623 0.012281484 -0.013804362 -0.021405073 -0.006825312 0.006608680 0.003144081 -0.002637357 0.000279794 0.008592278 0.012576047 0.004602701 0.016816240 -0.016464938 -0.014746153 -0.005549687 0.000633708 0.010315161 -0.024687506 0.009990257 0.013971690 -0.010943925 0.006919264 0.019252646 -0.001848269 -0.004737038 -0.009467048 -0.025923352 -0.042117948 0.008795699 -0.007234855 0.002876232 0.017679550 0.000064781 0.000918603 -0.002891261 -0.000375777 0.000721209 -0.002748182 0.002394902 -0.006146467 0.014628198 -0.000776619 0.000079220 0.015887686 0.006760138 -0.002674193 0.011289783 -0.006387307 -0.000129280 0.000462729 0.017007815 0.004928582 0.003041562 0.001603451 -0.001654540 0.018296394 0.000228195 -0.005520032 0.017415287 -0.000800598 -0.005911507 -0.003081481 0.003890066 0.002977614 0.001144515 -0.004698365 0.001186815 0.000596863 0.000828711 -0.005093737 0.003867582 0.001931837 0.002278123 -0.004058251 -0.001567373 0.003802129 0.002881554 0.013963685 0.000581065 -0.009840093 0.070735960 0.013782324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.198598675578 -896.198623180482 -0.000024504904 -896.198622613244 0.000000567237 -896.198623508544 -0.000000895300 -896.198623517383 -0.000000008839 -896.198623550120 -0.000000032737 -896.198623552025 -0.000000001904 -896.198623552062 -0.000000000037 -896.198623552079 -0.000000000017 -896.198623552 9 8.920951429873e+02 -4.786380526162e+03 1.654670376160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223081551. IVT= 149586 IEndB= 149586 NGot= 13421772800 MDV= 13202998710 LenX= 13202998710 LenY= 13202956653 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13247 0.85921 0.95252 0.92209 1.06866 1.08629 1.23741 0.28509 0.29371 0.39852 1.13240 0.85927 0.94699 0.92911 0.93353 1.30920 1.16761 0.13827 0.46460 0.36515 1.13233 0.85948 0.94185 0.92355 0.99285 1.13392 1.31664 0.22869 0.41997 0.50567 1.13237 0.85945 0.94478 0.92488 1.07380 1.31355 1.04186 0.37690 0.52921 0.25445 1.13234 0.85947 0.94337 0.92414 1.18663 0.99591 1.25879 0.42491 0.25072 0.47607 1.13235 0.85948 0.94782 0.90584 1.00800 1.31712 1.11330 0.23266 0.50288 0.39731 1.16045 0.82959 0.95452 0.75603 0.80636 1.01025 0.88694 0.21882 0.17408 0.21383 1.17442 0.81397 0.73757 0.55432 0.83578 0.80601 0.91611 0.09058 0.08205 0.13845 1.17445 0.81398 0.74217 0.56195 0.71947 0.88375 0.94854 0.05224 0.11413 0.27660 1.17441 0.81397 0.74319 0.55209 0.87072 0.77168 0.91872 0.08056 0.03867 0.12778 1.17446 0.81396 0.74394 0.54994 0.74728 0.89383 0.90468 0.04041 0.03019 0.11941 1.17451 0.81394 0.75701 0.55391 0.78704 0.79496 0.91209 -0.01250 0.03673 0.18903 1.17439 0.81420 0.74148 0.63095 0.87351 0.89273 0.82673 0.18450 0.14305 0.11695 1.17454 0.81388 0.75458 0.46644 0.77754 0.84883 0.87052 -0.01738 0.02292 0.01334 1.17424 0.81430 0.72911 0.69270 0.93219 0.88226 0.89973 0.20267 0.15387 0.17678 1.17423 0.81427 0.72745 0.71321 0.88514 0.94858 0.88290 0.16248 0.22920 0.15518 1.17467 0.81361 0.79104 0.34117 0.78244 0.90661 0.81296 0.22270 0.12385 0.20914 0.51144 0.28779 0.50972 0.16230 0.50825 0.24066 0.51346 0.28370 0.51267 0.29730 0.51530 0.29394 0.50949 0.22806 0.47881 0.15830 0.48569 0.17425 0.47983 0.15144 0.50666 0.24642 0.50925 0.25600 0.50722 0.27315 0.50693 0.25383 0.50731 0.24029 0.50787 0.27647 0.47980 0.15262 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 O O O O N 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 -0.235976 -0.246136 -0.454960 -0.451237 -0.452350 -0.416767 -0.010857 -0.149259 -0.287286 -0.091788 -0.018103 -0.006716 -0.398485 0.274796 -0.657843 -0.692631 -0.178187 0.200772 0.327982 0.251095 0.202838 0.190027 0.190761 0.262449 0.362889 0.340061 0.368725 0.246922 0.234755 0.219625 0.239247 0.252401 0.215658 0.367579 0.00000 5.28658120e-01 -1.04395377e+00 1.21005643e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3437 -2.6535 3.0757 4.2786 -86.9809 -112.0221 -104.7648 6.0171 13.1750 2.3134 14.2750 -10.7661 -3.5089 6.0171 13.1750 2.3134 -10.0481 -33.7522 -54.7722 13.7260 -33.1190 -0.3514 13.3584 -19.7617 -15.6263 31.9816 -3424.0543 -1674.7445 -535.8980 -102.7180 295.1707 -156.7713 106.4593 250.2529 90.9466 -958.3113 -698.8915 -425.1269 14.8553 163.3227 -40.5802 0 -896.1986236 5.856E-9 3.078E-5 10.6131274,-8.0043662,-2.6087612,4.4735445,9.7952962,1.7199493 C01 [X(C10H17N1O6)] 0.5286581 -1.0439538 1.2100564 @ 0.000028514 0.000016128 0.000025477 -0.000000656 0.000082210 0.000064504 0.000043550 0.000049198 -0.000002400 0.000039858 0.000015676 0.000029533 -0.000019077 0.000080991 0.000006594 -0.000032638 0.000019692 0.000003478 -0.000005890 0.000028406 0.000013118 0.000064630 0.000041019 0.000091988 -0.000024024 0.000002502 0.000008149 -0.000079828 -0.000076604 -0.000030811 -0.000046549 -0.000033782 -0.000016940 -0.000002022 -0.000010075 -0.000062989 -0.000017895 0.000037538 -0.000003664 -0.000036493 -0.000057776 -0.000039330 0.000009853 -0.000016146 -0.000000819 0.000007725 0.000012349 -0.000009182 0.000032754 -0.000045933 -0.000003137 -0.000009078 -0.000038514 -0.000062405 -0.000000605 -0.000024687 -0.000018906 -0.000012763 0.000017705 0.000002879 0.000011991 0.000004742 0.000004082 -0.000015074 0.000017036 0.000017670 -0.000004423 -0.000003267 0.000009162 -0.000005494 -0.000008872 0.000004644 -0.000024140 -0.000024629 -0.000011488 -0.000005593 -0.000002760 -0.000027224 0.000070618 -0.000047891 -0.000021576 -0.000002237 0.000003528 0.000010734 0.000008911 0.000006162 -0.000009205 0.000001996 -0.000012865 0.000012255 0.000002769 -0.000000104 0.000000829 -0.000005118 -0.000003627 0.000007361 0.000002228 -0.000010310 0.000009516 0.000024202 -0.000017040 -0.000001900 230.11009999999987 AuxInfo=1/0/N:15,16,13,17,11,9,8,10,12,14,7,6,4,3,5,1,2/E:(1,2)/CRV:4.2,11.1/rA:34OOOOOON1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;s7s14;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2197 CBGUSER 000011128 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.11009999999987 0 1 AuxInfo=1/0/N:15,16,13,17,11,9,8,10,12,14,7,6,4,3,5,1,2/E:(1,2)/CRV:4.2,11.1/rA:34OOOOOON1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;s7s14;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-102912.inp" -scrdir="/scratch/" chk=000011128-Freq.chk nprocshared=24 mem=100GB #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 000011128 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000366 0.000085 0.088755 0.029634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.727986e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.4163231286 204 476 204 66 66 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 0 230.11009999999987 AuxInfo=1/0/N:15,16,13,17,11,9,8,10,12,14,7,6,4,3,5,1,2/E:(1,2)/CRV:4.2,11.1/rA:34OOOOOON1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;s7s14;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323951 0.000000 4.188058 4.806975 0.000000 3.777398 5.627971 2.962429 0.000000 3.729911 2.912109 2.886084 4.936067 0.000000 3.357940 5.583115 5.083050 2.931313 6.322479 0.000000 3.566733 3.521270 7.192221 6.749785 5.598244 6.209524 0.000000 2.880906 3.768142 1.465872 2.481796 2.459778 4.283311 5.777053 0.000000 2.438382 4.179494 2.490718 1.486066 3.817017 2.771094 5.687363 1.532413 0.000000 2.474860 2.420141 2.400343 3.853924 1.462654 4.895571 5.112409 1.540075 2.542683 0.000000 1.479259 3.668627 3.835381 2.515915 4.225540 2.528695 4.343894 2.520262 1.543888 2.951675 0.000000 1.480838 1.429275 3.773063 4.306359 2.418525 4.673630 3.593886 2.522874 2.922114 1.538116 2.459425 0.000000 2.457509 4.774570 5.057740 3.023093 5.732487 1.463498 4.862162 3.915566 2.572185 4.387931 1.550908 3.803181 0.000000 3.286654 1.496841 6.102860 6.751531 3.876843 6.596140 2.683526 4.970370 5.376097 3.714280 4.578761 2.500162 5.572717 0.000000 4.363854 2.478950 6.297567 7.348544 3.640489 7.716442 3.513101 5.297939 6.057617 4.052679 5.452155 3.189561 6.656567 1.547579 0.000000 4.232416 2.396549 7.182839 7.886031 5.005352 7.319809 3.526533 6.159062 6.449522 4.797117 5.662060 3.715849 6.436268 1.541284 2.568197 0.000000 3.160013 2.461574 6.586951 6.604690 4.720046 6.225876 1.193167 5.257218 5.375011 4.335205 4.230650 2.848532 4.999232 1.490641 2.488362 2.485904 0.000000 3.318008 4.144718 2.120304 2.729784 2.619873 4.831477 5.622874 1.117131 2.169899 2.166554 2.784883 2.808955 4.228088 5.097444 5.208995 6.453552 5.221249 0.000000 2.691956 4.342289 2.716618 2.050635 4.216645 2.492135 6.207679 2.180300 1.100857 2.844164 2.171321 3.333822 2.781679 5.673625 6.498435 6.534194 5.810129 3.092629 0.000000 2.758130 2.596871 2.589535 4.184699 2.136269 4.854321 5.692075 2.168532 2.834999 1.108869 3.396295 2.168772 4.615246 4.060353 4.584188 4.834867 4.841485 3.079836 2.691446 0.000000 2.121377 3.966821 4.151958 2.817096 4.282632 3.384559 4.023618 2.756987 2.191071 3.281836 1.118068 2.666028 2.199678 4.615719 5.274451 5.883877 4.073523 2.552608 3.097299 4.006523 0.000000 2.127651 2.121435 4.153486 4.506155 2.614716 5.170606 3.175364 2.819696 3.334216 2.184191 2.702964 1.115164 4.089369 2.590759 2.922803 4.054063 2.603350 2.645925 4.017643 3.093690 2.423963 0.000000 3.292488 5.564837 5.650479 3.253941 6.378713 2.123756 5.070670 4.491200 3.205521 5.137097 2.187852 4.508079 1.109285 6.200495 7.187704 7.161062 5.425362 4.563447 3.629786 5.517700 2.322359 4.549033 0.000000 2.410858 4.549103 5.784020 4.065697 6.059404 2.056247 4.359943 4.584593 3.378395 4.721325 2.162758 3.867009 1.101345 5.195070 6.446228 5.862621 4.540516 4.946683 3.436816 4.857368 2.798877 4.225087 1.797313 0.000000 4.684460 5.632410 0.992067 2.505104 3.827430 4.943536 7.759175 2.010525 2.564286 3.262104 4.038180 4.496402 5.076245 6.917121 7.161895 8.024043 7.265401 2.478743 2.794702 3.445164 4.331783 4.810948 5.556693 5.931169 0.000000 4.038059 5.849613 3.354946 0.993134 5.050075 3.514631 6.581891 2.722111 2.039813 4.132966 2.678581 4.449110 3.271340 6.819967 7.294440 8.074870 6.543515 2.548841 2.885261 4.684318 2.564455 4.398735 3.218748 4.331689 2.916777 0.000000 4.448450 3.803700 2.469967 5.001147 0.991881 6.674016 6.569314 2.585710 4.051712 1.996348 4.769582 3.277210 6.253375 4.839574 4.557285 5.890553 5.706239 2.810342 4.372545 2.410706 4.875522 3.516730 6.900802 6.685243 3.409174 5.164995 0.000000 4.834843 2.676599 6.228691 7.683967 3.427827 8.158627 4.532736 5.442309 6.351758 4.062120 5.973263 3.550362 7.238966 2.164194 1.102332 2.776482 3.430052 5.473938 6.682307 4.426445 5.920223 3.515949 7.870559 7.063142 7.160547 7.718780 4.224224 0.000000 4.227626 2.759339 5.740469 6.766005 3.146877 7.485652 3.601447 4.725319 5.596728 3.689104 5.066812 2.951532 6.384762 2.203702 1.102833 3.528527 2.763654 4.444571 6.190014 4.444852 4.720925 2.375743 6.814124 6.340836 6.554934 6.602379 4.051870 1.784000 0.000000 5.228964 3.445566 7.363251 8.290564 4.696998 8.557222 3.589379 6.327259 7.034756 5.135849 6.300685 4.178222 7.414820 2.195736 1.104056 2.848489 2.757910 6.155279 7.509209 5.678422 6.033416 3.794561 7.865683 7.124917 8.209274 8.172951 5.594825 1.802646 1.794355 0.000000 4.698409 2.586695 7.093228 8.172344 4.827808 7.764601 4.543958 6.256078 6.700716 4.779472 6.143969 4.009310 7.018454 2.161794 2.794230 1.102936 3.429374 6.641955 6.691985 4.660744 6.447831 4.481230 7.827843 6.520894 7.992921 8.433121 5.610355 2.547679 3.787345 3.194041 0.000000 3.988266 2.639348 7.311668 7.727559 5.488883 6.769791 3.583933 6.261085 6.300380 4.993425 5.436777 3.859577 5.976355 2.183841 3.520713 1.101415 2.726586 6.668446 6.261708 4.895481 5.805480 4.358900 6.749395 5.274589 8.089238 7.996007 6.351030 3.779505 4.364501 3.853061 1.791913 0.000000 5.128690 3.382007 8.160829 8.800583 5.849407 8.205985 3.628290 7.094411 7.397706 5.761976 6.505860 4.612458 7.230955 2.188910 2.826751 1.103075 2.773263 7.282396 7.549951 5.886297 6.609743 4.760480 7.864015 6.603696 9.001269 8.915876 6.755045 3.136373 3.851496 2.661414 1.797595 1.798687 0.000000 3.831954 6.039728 4.692352 2.229908 6.325080 0.994552 6.790191 4.061297 2.545280 4.958825 2.733437 4.975223 2.006302 7.118287 8.103738 7.964790 6.792061 4.552432 2.367779 4.981580 3.454938 5.396345 2.378297 2.880841 4.377539 2.857568 6.558858 8.515907 7.757361 8.985209 8.361041 7.505942 8.872547 0.000000 C10H17NO6 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 0 230.11009999999987 AuxInfo=1/0/N:15,16,13,17,11,9,8,10,12,14,7,6,4,3,5,1,2/E:(1,2)/CRV:4.2,11.1/rA:34OOOOOON1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;s7s14;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6631558 0.3120553 0.2370795 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= 9316 NPrTT= 47379 LenC2= 8492 LenP2D= 27708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.80D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -895.876984144283 -895.882281099980 -0.005296955697 -896.132386326241 -0.250105226260 -896.069300243044 0.063086083197 -896.187584912787 -0.118284669743 -896.198383321377 -0.010798408590 -896.198512954961 -0.000129633584 -896.198544465698 -0.000031510737 -896.198547678236 -0.000003212538 -896.198659995146 -0.000112316910 -896.198660441560 -0.000000446415 -896.198660363647 0.000000077913 -896.198660518537 -0.000000154890 -896.198660549992 -0.000000031455 -896.198660551449 -0.000000001457 -896.198660551542 -0.000000000093 -896.198660551560 -0.000000000019 -896.198660552 17 8.920949773733e+02 -4.786379871031e+03 1.654669909978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223081891. IVT= 149926 IEndB= 149926 NGot= 13421772800 MDV= 13202998370 LenX= 13202998370 LenY= 13202956313 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= 20910 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= 13421772252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941982. 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= 20910 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= 9.11D-15 1.00D-09 XBig12= 1.39D+02 3.37D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.11D-15 1.00D-09 XBig12= 8.41D+01 1.74D+00. 102 vectors produced by pass 2 Test12= 9.11D-15 1.00D-09 XBig12= 3.51D-01 7.07D-02. 102 vectors produced by pass 3 Test12= 9.11D-15 1.00D-09 XBig12= 1.77D-04 1.70D-03. 65 vectors produced by pass 4 Test12= 9.11D-15 1.00D-09 XBig12= 1.56D-08 2.72D-05. 4 vectors produced by pass 5 Test12= 9.11D-15 1.00D-09 XBig12= 2.00D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 9.11D-15 1.00D-09 XBig12= 8.06D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 479 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.804 -2.096 135.081 -3.302 6.946 107.526 217.621 -6.792 222.884 -5.508 26.163 198.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1650.700S 2017-04-17T03:47:56.000+02:00 -18.80568 -18.79343 -18.78303 -18.78278 -18.77238 -18.75762 -14.02528 -10.01652 -10.01462 -9.97726 -9.97680 -9.97485 -9.97052 -9.95449 -9.95139 -9.90701 -9.90631 -0.99281 -0.97401 -0.95449 -0.93835 -0.93505 -0.92446 -0.84519 -0.75613 -0.73616 -0.70658 -0.64783 -0.64052 -0.60555 -0.58808 -0.56885 -0.55253 -0.51299 -0.49856 -0.48848 -0.47324 -0.45154 -0.44064 -0.43716 -0.43513 -0.41266 -0.40285 -0.39571 -0.37830 -0.37145 -0.36771 -0.36334 -0.36033 -0.35246 -0.33581 -0.33136 -0.32381 -0.31438 -0.30919 -0.30530 -0.30361 -0.29455 -0.29087 -0.28133 -0.26592 -0.24742 -0.24645 -0.23252 -0.22787 -0.22066 -0.04246 -0.01932 -0.01707 0.01552 0.04104 0.05930 0.06028 0.06070 0.07795 0.08548 0.08785 0.09595 0.10214 0.11158 0.11704 0.12014 0.12307 0.12868 0.13772 0.14090 0.14843 0.15795 0.15999 0.16905 0.17112 0.17519 0.18616 0.19340 0.19784 0.20296 0.20796 0.21738 0.22379 0.23522 0.25195 0.26615 0.26873 0.27727 0.28353 0.30542 0.31220 0.31489 0.31787 0.33388 0.33887 0.34777 0.36045 0.36697 0.36957 0.37880 0.39124 0.39311 0.40146 0.40502 0.41729 0.43291 0.44760 0.45902 0.47830 0.49079 0.49893 0.50631 0.52053 0.54032 0.56451 0.59330 0.61499 0.63029 0.64058 0.65892 0.67063 0.68183 0.70072 0.71582 0.76764 0.77263 0.80105 0.80744 0.82163 0.84390 0.84629 0.85516 0.87694 0.88777 0.90312 0.90542 0.91037 0.92962 0.94048 0.95486 0.96834 0.98534 0.99007 1.00456 1.04354 1.05106 1.05557 1.06251 1.08565 1.10078 1.11201 1.11593 1.12180 1.12730 1.14805 1.16261 1.18136 1.22802 1.23939 1.27218 1.27825 1.30402 1.35686 1.40604 1.47861 1.59895 1.67758 1.74075 1.76051 1.77935 1.84516 22.37319 22.44854 22.50979 22.54224 22.58420 22.59670 22.61363 22.61626 22.62704 22.64956 31.48674 41.44108 41.48748 41.50756 41.53087 41.55167 41.58232 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 O O O O N 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 -0.235948 -0.246081 -0.454919 -0.451209 -0.452221 -0.416718 -0.010850 -0.149313 -0.287161 -0.092214 -0.018199 -0.006526 -0.398655 0.275125 -0.658291 -0.692724 -0.178293 0.200774 0.327908 0.251215 0.202857 0.189972 0.190811 0.262510 0.362886 0.340053 0.368705 0.247037 0.234845 0.219683 0.239274 0.252405 0.215674 0.367588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O N C C C C C C C C C C -0.235948 -0.246081 -0.092033 -0.111156 -0.083516 -0.049130 -0.010850 0.051461 0.040747 0.159001 0.184657 0.183446 0.054665 0.275125 0.043273 0.014629 -0.178293 0.00000 2.05528727e-01 1.23622727e+00 -1.12357736e+00 1.53804171e+02 -2.09622680e+00 1.35081128e+02 -3.30248334e+00 6.94563280e+00 1.07526141e+02 -0.0007 -0.0006 -0.0002 3.6732 7.8764 18.8090 27.9856 42.6732 50.3577 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 27.3365 42.6508 50.3176 75.4109 94.0935 112.7962 140.9386 168.8691 184.8825 192.6602 196.1129 216.7380 223.9071 237.7876 266.3394 272.1318 294.5934 301.3137 349.9441 361.3851 379.2048 398.7017 407.2505 421.5530 435.8232 455.2393 498.5117 531.8515 545.9868 559.7983 573.7018 577.6707 616.0117 667.3436 696.2251 818.8798 859.1135 896.5642 927.9649 928.3350 937.0928 948.5059 973.5485 1002.2289 1009.1712 1018.7958 1035.6155 1052.6484 1063.3472 1082.4975 1103.5119 1128.8613 1146.2515 1177.9540 1187.2632 1191.4632 1207.4494 1215.2781 1229.2970 1248.6564 1268.7553 1288.8353 1321.3180 1333.0960 1340.4998 1350.4075 1354.9856 1372.6366 1379.0532 1386.8618 1389.6747 1396.2720 1403.9885 1450.2973 1458.0545 1459.0772 1468.2496 1480.1480 2181.1781 2887.7361 2909.5161 2924.0959 2976.4474 3000.5776 3007.0774 3010.7187 3099.4372 3100.0926 3102.6745 3110.9111 3116.1479 3122.8043 3504.5123 3529.0631 3548.0459 3556.0231 5.9550 4.9883 4.8490 5.3736 4.7186 7.3439 7.1717 3.0047 4.7171 2.8071 1.1393 3.7209 4.5915 1.1842 3.6386 4.0520 3.5043 4.6000 1.3060 2.5336 3.6840 1.2889 4.7671 3.2609 2.1770 1.7000 5.4044 3.9051 3.6466 5.2969 4.3365 1.2625 4.2413 3.1466 4.3998 3.1129 3.1679 4.5675 2.1383 4.7552 1.6866 5.9187 4.7949 3.7801 1.3321 2.9833 2.9602 2.7563 3.3523 3.5240 3.4618 2.5352 1.9625 1.4449 1.4199 2.6027 1.2561 1.3483 2.0895 1.2471 1.1458 1.2199 1.2262 1.3236 1.4596 1.3150 1.2449 1.5584 1.2049 1.1912 1.2201 1.1931 1.5417 1.0476 1.0470 1.0724 1.0557 1.0500 12.6566 1.0822 1.0820 1.0825 1.0695 1.0347 1.0347 1.0850 1.0913 1.0898 1.1006 1.1010 1.1007 1.1014 1.0659 1.0658 1.0657 1.0657 0.0026 0.0053 0.0072 0.0180 0.0246 0.0551 0.0839 0.0505 0.0950 0.0614 0.0258 0.1030 0.1356 0.0394 0.1521 0.1768 0.1792 0.2461 0.0942 0.1949 0.3121 0.1207 0.4658 0.3414 0.2436 0.2076 0.7913 0.6508 0.6405 0.9780 0.8409 0.2482 0.9483 0.8256 1.2566 1.2299 1.3776 2.1632 1.0849 2.4145 0.8726 3.1373 2.6776 2.2371 0.7993 1.8244 1.8706 1.7994 2.2332 2.4330 2.4837 1.9034 1.5192 1.1813 1.1792 2.1769 1.0790 1.1732 1.8604 1.1456 1.0867 1.1939 1.2613 1.3859 1.5454 1.4129 1.3466 1.7299 1.3501 1.3499 1.3883 1.3704 1.7906 1.2983 1.3114 1.3451 1.3409 1.3553 35.4772 5.3173 5.3965 5.4532 5.5826 5.4888 5.5128 5.7944 6.1765 6.1709 6.2425 6.2778 6.2972 6.3282 7.7130 7.8210 7.9046 7.9396 0.8445 5.0758 4.4552 9.3344 1.3464 0.2305 1.3153 0.4629 1.2522 2.0398 0.1362 7.2320 14.0798 0.4562 8.2306 10.3850 3.3011 1.1269 65.5548 5.6903 7.4858 110.8130 6.1489 19.4794 35.0960 137.0945 19.9097 18.5777 23.1325 6.6972 16.5689 258.6488 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