Gaussian 09 GINC-KIMIK2028 CBGUSER 000249215 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:11,12,16,7,8,6,10,15,14,9,13,5,2,3,4,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:37OO1O1ONCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s2s5s6;s6;s7;s8;s1s3s10;s1;s4s14;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23719.inp" -scrdir="/scratch/" chk=000249215.chk nprocshared=4 mem=7GB #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 000249215 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 13 14 9 13 15 16 7 8 9 9 10 17 18 11 19 20 12 21 22 13 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 1.3792 1.4608 1.2244 1.208 1.4486 1.4381 1.4906 1.4834 1.3966 1.518 1.5273 1.1114 1.1139 1.5273 1.1111 1.1194 1.5287 1.1145 1.1138 1.5005 1.1135 1.1181 1.0947 1.0988 1.0962 1.0971 1.0971 1.0963 1.5256 1.1015 1.1125 1.1062 1.1028 1.0938 1.0936 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 15 7 7 8 9 9 9 10 10 17 5 5 5 11 11 19 5 5 5 12 12 21 2 2 5 6 6 6 13 13 23 7 7 7 25 25 26 8 8 8 28 28 29 1 1 3 1 1 1 15 15 31 4 4 4 14 14 33 4 4 4 35 35 36 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 5 6 6 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 10 10 15 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 118.1745 113.5573 117.1468 118.9685 123.8453 110.2716 110.5814 110.3849 110.2569 109.9355 105.3064 111.5022 109.0387 108.3946 110.864 109.7182 107.1953 111.8847 108.8094 109.7692 109.9285 110.4081 105.8506 119.8763 122.6301 117.4931 110.8965 111.0302 110.4987 110.9148 109.9395 103.3242 112.4554 111.1084 110.8226 107.2718 107.7346 107.2115 111.7009 112.031 111.0481 106.8612 107.5212 107.4243 121.9402 108.2711 129.7808 105.435 104.7811 110.5465 113.7536 111.6107 110.3676 103.4108 110.0495 109.0334 111.4848 112.7768 109.8802 110.7041 110.7648 102.4175 111.3474 110.6127 110.6702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 16 16 16 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 10 10 17 17 18 18 9 9 9 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 1 1 1 31 31 31 32 32 32 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 14 14 14 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 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 15 15 15 15 15 15 15 15 15 3 10 15 31 32 14 33 34 35 36 37 11 19 20 11 19 20 12 21 22 12 21 22 2 6 2 6 2 5 2 5 2 5 13 23 24 13 23 24 13 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 3 1 3 1 3 4 33 34 4 33 34 4 33 34 2.0243 -178.9067 131.9424 -107.7242 11.1772 175.8232 56.6253 -63.9604 -62.1208 61.8998 179.9365 80.2533 -42.4909 -158.8716 -101.9417 135.3141 18.9334 95.5333 -26.1254 -141.5314 -82.1544 156.1868 40.7809 0.7234 -179.5114 178.3716 -1.8631 -1.7326 178.5092 -123.9373 56.3044 119.9362 -59.822 169.6064 -66.6024 47.4352 -67.9977 55.7934 169.831 47.6715 171.4627 -74.4997 -60.6832 59.5765 178.6651 61.0095 -178.7307 -59.6422 179.2183 -60.522 58.5666 -57.9848 61.8704 -178.0071 63.0277 -177.1171 -56.9946 179.4431 -60.7017 59.4208 167.6232 -13.4048 43.766 -137.262 -69.8802 109.0918 -124.828 -6.6243 117.5439 120.9245 -120.8717 3.2964 -4.7615 113.4422 -122.3896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8011 LenP2D= 25277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.05D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00143 0.00239 0.00311 0.00356 0.00387 0.00470 0.00540 0.00601 0.00824 0.00972 0.01183 0.02002 0.02028 0.03451 0.03774 0.04140 0.04218 0.04361 0.04495 0.05206 0.05298 0.05343 0.05413 0.05509 0.05528 0.05551 0.05592 0.05675 0.05709 0.05811 0.06055 0.09203 0.09339 0.09435 0.09536 0.09939 0.10509 0.11057 0.11271 0.12725 0.12924 0.12959 0.13004 0.13328 0.13575 0.15538 0.15941 0.15961 0.16008 0.16019 0.16035 0.16135 0.16154 0.16380 0.21745 0.21942 0.22026 0.22228 0.22684 0.22724 0.23749 0.24816 0.25009 0.25190 0.25608 0.26196 0.27594 0.29393 0.29603 0.30239 0.30639 0.31236 0.31644 0.31776 0.31971 0.32181 0.32192 0.32257 0.32386 0.32451 0.32544 0.32751 0.33029 0.33256 0.33411 0.33703 0.33827 0.33937 0.34007 0.34082 0.34107 0.34154 0.34257 0.34387 0.34511 0.34670 0.36962 0.37426 0.38638 0.41300 0.45934 0.51092 0.77467 0.97866 RFO step: Lambda=-2.75531442D-09. 1 2 3 0.00177561 0.00000108 0.00000000 0.00000042 0.00000002 0.00000002 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 A62 A63 A64 A65 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 2.63763 2.81491 2.41090 2.37192 2.76452 2.76011 2.80461 2.79686 2.62438 2.90651 2.90667 2.08823 2.09514 2.91714 2.09103 2.08429 2.92147 2.09167 2.08412 2.86472 2.08421 2.09446 2.08981 2.08445 2.08940 2.08776 2.08716 2.08928 2.86871 2.08921 2.08570 2.10120 2.10570 2.09939 2.10116 2.08080 2.02528 1.95891 2.04760 2.06463 2.17068 1.93722 1.93887 1.90951 1.92631 1.89369 1.85588 1.96454 1.88548 1.87700 1.93167 1.91067 1.89236 1.97689 1.87962 1.91326 1.91209 1.92225 1.85531 2.11498 2.11811 2.04997 1.95516 1.95770 1.89253 1.90883 1.90409 1.84137 1.94853 1.91891 1.92550 1.89534 1.88416 1.88999 1.93764 1.93892 1.92787 1.88217 1.88634 1.88903 2.14323 1.93130 2.20843 1.87687 1.89446 1.90905 1.94526 1.93807 1.89935 1.88621 1.93654 1.92276 1.92077 1.90570 1.89181 1.94596 1.94997 1.85369 1.89796 1.90822 1.90719 -0.00966 3.11024 3.05124 -1.12523 0.94485 3.05459 0.94724 -1.14783 -1.06147 1.06641 -3.13864 1.54987 -0.58818 -2.62740 -1.56749 2.57764 0.53842 1.49694 -0.62025 -2.63171 -1.67049 2.49550 0.48404 0.01093 3.13609 -3.10458 0.02057 -0.24734 2.91072 -2.39760 0.76046 1.84192 -1.28321 2.75227 -1.37645 0.64998 -1.37344 0.78102 2.80746 0.65360 2.80806 -1.44869 -1.02629 1.07846 -3.12140 1.08554 -3.09290 -1.00957 -3.11276 -1.00801 1.07532 -1.00258 1.09179 -3.09489 1.09624 -3.09257 -0.99606 3.13102 -1.05779 1.03872 2.77767 -0.38663 0.59595 -2.56834 -1.40996 1.70893 -1.36027 0.75688 2.83138 2.84852 -1.31751 0.75699 0.72773 2.84489 -1.36380 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00026 0.00028 0.00025 0.00028 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 0.00047 0.00051 0.00050 0.00053 0.00055 0.00059 -0.00007 -0.00009 -0.00009 -0.00010 -0.00011 -0.00012 -0.00007 -0.00008 -0.00009 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00003 0.00003 0.00001 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0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00006 -0.00004 0.00003 -0.00001 0.00002 -0.00005 -0.00001 0.00003 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00004 0.00004 -0.00006 -0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00110 0.00115 0.00113 0.00021 0.00021 0.00021 -0.00008 -0.00009 -0.00008 -0.00024 -0.00025 -0.00025 -0.00049 -0.00050 -0.00050 0.00007 0.00005 0.00004 0.00033 0.00032 0.00031 0.00005 0.00003 -0.00022 -0.00024 0.00049 0.00051 0.00049 0.00051 0.00057 0.00059 -0.00043 -0.00045 -0.00052 -0.00045 -0.00048 -0.00054 -0.00051 -0.00053 -0.00060 0.00025 0.00022 0.00026 0.00028 0.00025 0.00029 0.00030 0.00027 0.00032 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 0.00082 0.00084 0.00083 0.00085 0.00090 0.00093 -0.00010 -0.00007 -0.00009 -0.00012 -0.00010 -0.00011 -0.00014 -0.00012 -0.00014 2.63761 2.81492 2.41093 2.37193 2.76452 2.76011 2.80460 2.79687 2.62436 2.90652 2.90665 2.08824 2.09514 2.91715 2.09103 2.08429 2.92147 2.09167 2.08412 2.86471 2.08422 2.09445 2.08981 2.08445 2.08940 2.08776 2.08716 2.08928 2.86871 2.08921 2.08570 2.10120 2.10570 2.09939 2.10116 2.08081 2.02526 1.95893 2.04758 2.06466 2.17067 1.93727 1.93883 1.90954 1.92630 1.89371 1.85582 1.96453 1.88551 1.87695 1.93167 1.91068 1.89237 1.97689 1.87963 1.91326 1.91210 1.92223 1.85532 2.11497 2.11812 2.04997 1.95520 1.95769 1.89256 1.90880 1.90413 1.84130 1.94852 1.91894 1.92551 1.89531 1.88415 1.89000 1.93765 1.93892 1.92787 1.88218 1.88634 1.88902 2.14322 1.93128 2.20845 1.87685 1.89447 1.90902 1.94531 1.93807 1.89935 1.88624 1.93655 1.92274 1.92075 1.90569 1.89181 1.94596 1.94996 1.85371 1.89795 1.90822 1.90719 -0.00968 3.11024 3.05234 -1.12409 0.94598 3.05480 0.94745 -1.14762 -1.06154 1.06632 -3.13872 1.54964 -0.58843 -2.62766 -1.56798 2.57714 0.53791 1.49701 -0.62021 -2.63167 -1.67016 2.49581 0.48434 0.01098 3.13612 -3.10480 0.02034 -0.24684 2.91123 -2.39711 0.76097 1.84249 -1.28262 2.75184 -1.37690 0.64946 -1.37389 0.78055 2.80691 0.65309 2.80753 -1.44929 -1.02605 1.07868 -3.12114 1.08581 -3.09265 -1.00928 -3.11246 -1.00773 1.07564 -1.00266 1.09172 -3.09497 1.09618 -3.09263 -0.99613 3.13096 -1.05784 1.03865 2.77848 -0.38578 0.59678 -2.56749 -1.40906 1.70986 -1.36037 0.75681 2.83129 2.84841 -1.31760 0.75688 0.72759 2.84477 -1.36394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.005604 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.746051e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 13 14 9 13 15 16 7 8 9 9 10 17 18 11 19 20 12 21 22 13 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 1.3958 1.4896 1.2758 1.2552 1.4629 1.4606 1.4841 1.48 1.3888 1.5381 1.5381 1.105 1.1087 1.5437 1.1065 1.103 1.546 1.1069 1.1029 1.5159 1.1029 1.1083 1.1059 1.103 1.1057 1.1048 1.1045 1.1056 1.5181 1.1056 1.1037 1.1119 1.1143 1.1109 1.1119 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 15 7 7 8 9 9 9 10 10 17 5 5 5 11 11 19 5 5 5 12 12 21 2 2 5 6 6 6 13 13 23 7 7 7 25 25 26 8 8 8 28 28 29 1 1 3 1 1 1 15 15 31 4 4 4 14 14 33 4 4 4 35 35 36 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 5 6 6 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 10 10 15 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 116.0399 112.2374 117.319 118.2944 124.3707 110.9943 111.0891 109.4069 110.3696 108.5005 106.3339 112.56 108.0299 107.5442 110.6765 109.4731 108.424 113.2673 107.6945 109.6219 109.5548 110.137 106.3017 121.1796 121.3587 117.4548 112.0223 112.1678 108.4343 109.3681 109.0965 105.5026 111.6425 109.9453 110.3228 108.595 107.9547 108.2885 111.0189 111.0921 110.4589 107.8405 108.0796 108.2333 122.7978 110.6551 126.5339 107.5369 108.5447 109.3804 111.4554 111.0432 108.825 108.0721 110.9554 110.1658 110.0519 109.1886 108.3925 111.4951 111.7252 106.2087 108.7451 109.3332 109.2738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 16 16 16 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 10 10 17 17 18 18 9 9 9 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 1 1 1 31 31 31 32 32 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 13 13 14 14 14 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 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 15 15 15 15 15 15 15 15 3 10 15 31 32 14 33 34 35 36 37 11 19 20 11 19 20 12 21 22 12 21 22 2 6 2 6 2 5 2 5 2 5 13 23 24 13 23 24 13 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 3 1 3 1 3 4 33 34 4 33 34 4 33 -0.5532 178.2034 174.8234 -64.4712 54.1359 175.0149 54.2727 -65.7659 -60.8175 61.1005 -179.8309 88.8013 -33.7 -150.539 -89.8107 147.688 30.849 85.7684 -35.5379 -150.786 -95.7123 142.9814 27.7332 0.6263 179.6847 -177.8796 1.1787 -14.1713 166.7722 -137.3724 43.571 105.5342 -73.5224 157.6935 -78.8647 37.2414 -78.6926 44.7493 160.8553 37.4483 160.8902 -83.0038 -58.8021 61.7912 -178.8428 62.1967 -177.2099 -57.8439 -178.3479 -57.7546 61.6114 -57.4436 62.5551 -177.3239 62.8101 -177.1912 -57.0702 179.3944 -60.607 59.5141 159.1487 -22.1521 34.1457 -147.1551 -80.7849 97.9144 -77.9379 43.3661 162.226 163.2084 -75.4876 43.3723 41.6961 163.0001 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:11,12,16,7,8,6,10,15,14,9,13,5,2,3,4,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:37OO1O1ONCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s2s5s6;s6;s7;s8;s1s3s10;s1;s4s14;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.951549 0.000000 2.263627 4.975855 0.000000 3.361362 7.989782 4.209834 0.000000 6.099091 2.270035 5.272762 8.767555 0.000000 3.679678 2.409977 2.874459 6.345023 2.492432 0.000000 7.317264 2.739180 6.692096 10.096339 1.490568 3.869661 0.000000 6.565400 3.644731 5.278997 8.873092 1.483420 2.926092 2.537733 0.000000 4.832986 1.224388 4.345138 7.680669 1.396564 1.518035 2.487691 2.541377 0.000000 2.334750 2.737271 2.455593 5.352765 3.792406 1.527299 4.983022 4.438964 2.498731 0.000000 8.089968 3.584718 7.324206 11.033395 2.494662 4.707402 1.527307 3.250284 3.415550 5.795019 0.000000 6.794212 4.369010 5.584277 8.651906 2.495593 3.435833 3.406676 1.528700 3.305036 4.849811 4.460711 0.000000 1.379180 4.213688 1.207952 4.151526 4.974086 2.493746 6.293215 5.297322 3.823544 1.500453 7.024186 5.606200 0.000000 1.460796 6.388496 2.720964 2.334731 7.391911 4.913986 8.675731 7.694558 6.189207 3.715537 9.409699 7.856431 2.436919 0.000000 2.376468 7.128378 3.935128 1.448594 8.226552 5.804083 9.464935 8.561037 7.009145 4.568505 10.361205 8.501911 3.517245 1.525590 0.000000 4.541605 8.915378 5.509675 1.438139 9.709347 7.382179 10.993146 9.814806 8.646885 6.413527 12.042792 9.417212 5.370527 3.673343 2.414933 0.000000 3.975408 3.153264 3.025406 6.125239 2.776172 1.111373 4.191644 2.815983 2.173877 2.177883 5.219855 2.819303 2.818876 5.083800 5.794751 7.041572 0.000000 3.987977 3.132683 2.618382 6.587670 2.798361 1.113910 4.210572 2.887065 2.173299 2.175679 4.746423 3.664745 2.655063 5.041549 6.139017 7.744505 1.769052 0.000000 8.052612 3.641270 7.357807 10.628415 2.129996 4.541943 1.111112 2.683493 3.289202 5.741171 2.185410 3.154523 7.010887 9.388583 10.091952 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2.542472 7.520930 5.027381 8.890579 7.599512 6.465741 4.106008 9.565626 7.941806 2.687138 1.103704 2.173913 3.971007 5.067421 4.953381 9.563275 8.944818 8.523890 6.797348 4.307397 4.719259 9.697116 9.115309 10.602064 8.852678 7.195474 8.287026 1.796637 0.000000 2.542659 7.121121 4.643248 2.130720 8.535168 6.197531 9.642951 9.079668 7.237001 4.742952 10.375346 9.401967 3.912861 2.167561 1.111906 2.662836 6.482967 6.490064 10.417506 9.340562 10.075980 8.544085 4.534250 4.867848 10.809748 9.790100 11.261852 10.082838 8.556612 10.021656 2.630221 3.078922 0.000000 3.378654 8.366844 4.866818 2.122664 9.524993 7.056040 10.759187 9.859137 8.297663 5.770319 11.423293 10.198141 4.567528 2.158263 1.114291 2.742269 7.251124 7.127015 11.515669 10.601938 10.818143 9.161838 5.745931 6.040983 11.715849 10.841883 12.383928 11.003606 9.377044 10.665781 2.414558 2.631387 1.805503 0.000000 4.317160 8.570980 6.489479 2.134633 9.822600 7.624830 10.906960 10.279830 8.630432 6.263061 11.884008 10.248032 5.668403 4.074486 2.720258 1.110949 7.624498 8.130732 11.522153 10.529111 11.354977 9.849926 5.673037 6.583804 12.368745 11.448625 12.726369 10.837677 9.252088 10.821277 4.857128 4.546250 2.478217 3.165963 0.000000 4.929503 9.719369 6.760790 2.138195 10.808221 8.448521 12.013982 11.102114 9.641687 7.165453 12.919421 11.110858 6.234988 4.135263 2.726370 1.111888 8.405905 8.765484 12.637009 11.759674 12.149866 10.522238 6.763985 7.572070 13.287556 12.464067 13.836121 11.822004 10.138615 11.555794 4.801974 4.346215 3.036930 2.571528 1.806770 0.000000 4.863757 9.243014 6.699661 2.060005 10.114078 7.906189 11.309638 10.324641 9.063847 6.757959 12.376985 10.107881 6.053754 4.471382 3.347366 1.101114 7.668533 8.376106 11.805792 11.056532 11.406835 9.837037 6.158572 7.332980 12.752415 12.060919 13.271968 10.756933 9.071174 10.521752 5.413859 4.505254 3.662066 3.712241 1.804611 1.804715 0.000000 1.1227805 0.1470678 0.1434313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 194 194 194 194 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 7914 LenP2D= 24914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.19D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.006605911254 -785.950840398461 0.055765512794 -786.260449861635 -0.309609463175 -786.255138954573 0.005310907062 -786.367415604032 -0.112276649459 -786.399641168881 -0.032225564849 -786.400180128414 -0.000538959533 -786.400240321313 -0.000060192899 -786.400251240829 -0.000010919516 -786.400375447029 -0.000124206199 -786.400375503285 -0.000000056256 -786.400375774998 -0.000000271714 -786.400375837096 -0.000000062097 -786.400375878882 -0.000000041787 -786.400375880733 -0.000000001851 -786.400375880796 -0.000000000063 -786.400375880779 0.000000000017 -786.400375881 17 7.833447336953e+02 -4.070057520050e+03 1.384504447769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85107714e-01 -1.28324788e-01 -8.05301126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001228655 0.016721243 0.000947123 0.007314118 0.065794407 0.025587112 -0.007193188 -0.069246722 0.000535851 -0.002983140 -0.010203137 0.001737595 -0.006063968 -0.004695966 -0.003035903 0.001026961 -0.010207989 -0.001034708 0.007151886 0.007698079 -0.004437598 0.000330482 -0.001011406 0.008109777 -0.016457538 -0.051799353 -0.022093988 -0.009332088 0.009253364 0.000331103 -0.001734914 0.001898173 0.005944300 0.000077018 -0.002211361 -0.006582885 0.000351566 0.056298203 0.000360113 0.001779489 0.004078781 0.006932913 0.005087734 -0.011025060 0.001382576 -0.000435010 -0.014487896 0.000003100 -0.000025787 0.001128088 0.003859815 0.001117454 0.003509478 -0.001817490 0.001582857 -0.001426618 0.001418279 0.000202578 -0.010752270 -0.000375588 0.004777589 0.003410955 -0.000030489 -0.002603117 0.003189227 -0.002874265 0.001126488 -0.006020405 0.003369991 0.001531679 -0.005253970 -0.005139158 -0.002167610 -0.007013230 -0.001490558 0.003314501 0.001394079 0.001892360 -0.005635077 0.003399935 -0.000792008 -0.004287249 0.003439758 -0.001392840 0.004011481 0.000730714 0.000193842 -0.000801617 -0.006214016 -0.002032902 0.004544635 -0.002233918 0.000961192 0.002368851 0.006830748 -0.000423288 -0.002899556 0.003204124 0.002512159 0.002413817 0.005613110 0.003456379 -0.001641353 0.007555098 -0.008455457 0.009840984 0.006659321 -0.000473643 0.005537698 0.001996434 -0.007052810 0.069246722 0.013081609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.419458719174 -786.419482509502 -0.000023790329 -786.419482208986 0.000000300516 -786.419482647890 -0.000000438904 -786.419482685863 -0.000000037973 -786.419482695545 -0.000000009681 -786.419482696175 -0.000000000631 -786.419482696180 -0.000000000005 -786.419482696202 -0.000000000022 -786.419482696 9 7.826515570824e+02 -4.041908862817e+03 1.370894202646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 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 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 -18.799658 -18.763267 -18.754160 -18.721760 -14.026130 -10.021931 -9.990174 -9.954210 -9.951017 -9.942983 -9.936905 -9.928437 -9.906528 -9.904584 -9.898269 -9.885288 -1.001697 -0.935511 -0.935077 -0.921615 -0.848404 -0.726321 -0.704816 -0.698164 -0.673543 -0.629602 -0.606199 -0.584389 -0.569922 -0.547971 -0.504014 -0.477327 -0.461073 -0.450838 -0.440129 -0.434735 -0.417400 -0.412947 -0.405917 -0.397115 -0.393594 -0.388866 -0.377664 -0.373400 -0.356676 -0.354349 -0.353551 -0.342667 -0.338790 -0.333891 -0.329379 -0.320436 -0.312531 -0.304257 -0.302746 -0.295718 -0.288965 -0.267882 -0.252207 -0.222900 -0.205144 -0.199706 -0.193316 -0.038802 -0.013924 0.047135 0.059899 0.072781 0.083569 0.087167 0.093916 0.100014 0.103485 0.105426 0.108541 0.114960 0.122285 0.132119 0.143991 0.151865 0.153976 0.156282 0.161324 0.166962 0.168789 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0.13264 -0.35288 -0.10537 -0.04408 -0.53785 -0.48394 -0.22255 -0.45992 0.23157 0.05934 0.24018 0.06288 -0.08096 -0.12867 0.08928 -0.11576 0.13757 -0.52270 -0.16699 -0.22077 0.42629 0.01821 0.75274 -0.92248 0.31529 -0.42241 -0.41206 0.25425 -0.15209 0.13653 -0.10810 0.25999 0.09851 0.02036 -0.25670 -0.27232 -0.06906 0.15496 -0.38985 -0.38039 1.21131 -0.77584 1.04360 -0.11845 0.25104 1.08800 -0.07097 0.38747 -0.01198 -0.18781 0.25914 -0.78640 0.29363 0.58745 0.04297 0.33592 0.02464 0.04338 0.00903 0.08369 0.13741 0.27271 0.05030 -0.01050 -0.00944 -0.06705 -0.00329 -0.07538 0.00675 0.05081 0.01139 -0.01214 0.00324 -0.00585 0.00167 -0.00264 0.04931 -0.00147 0.00018 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13242 0.85924 0.95357 0.89726 0.97421 1.20179 1.23635 0.14761 0.41244 0.44250 1.13251 0.85922 0.96895 0.86958 1.30287 1.03337 1.04301 0.46179 0.24018 0.38782 1.13253 0.85917 0.97541 0.85687 1.30641 1.04243 1.02888 0.45908 0.26133 0.33569 1.13241 0.85938 0.94737 0.90675 1.17293 1.23384 1.00014 0.36545 0.43439 0.21770 1.15922 0.83106 0.82081 0.70268 0.96176 0.95434 1.15567 0.06533 0.07073 0.40778 1.17422 0.81418 0.72124 0.66361 0.84944 0.90166 0.93827 0.10071 0.15315 0.21007 1.17432 0.81428 0.73498 0.62303 0.81589 0.90936 0.90579 0.08872 0.16601 0.11523 1.17432 0.81430 0.73335 0.64249 0.95968 0.78207 0.89235 0.19357 0.09008 0.10189 1.17457 0.81417 0.78804 0.24488 0.87173 0.85789 0.74276 0.03675 0.04803 0.16439 1.17420 0.81416 0.72296 0.66849 0.85066 0.90802 0.93971 0.06816 0.14145 0.23448 1.17425 0.81438 0.72692 0.67633 0.91170 0.91863 0.87545 0.20403 0.21249 0.14766 1.17426 0.81438 0.72723 0.67385 0.92518 0.92198 0.85764 0.22933 0.21281 0.11005 1.17468 0.81395 0.80733 0.25217 0.84256 0.82410 0.75744 0.03531 0.09344 0.14189 1.17440 0.81414 0.75010 0.61241 0.74179 0.91232 0.93701 0.02592 0.13793 0.15424 1.17440 0.81419 0.74587 0.60957 0.92304 0.93365 0.73555 0.12495 0.16570 0.02758 1.17437 0.81436 0.74893 0.65907 0.82098 0.90117 0.90718 0.11928 0.17194 0.17985 0.51291 0.25225 0.50329 0.22854 0.51663 0.28191 0.50896 0.23282 0.51498 0.26254 0.51725 0.23789 0.50749 0.23946 0.49696 0.21627 0.51092 0.28558 0.50865 0.23847 0.50913 0.27492 0.51014 0.27082 0.51031 0.26642 0.50873 0.27171 0.51082 0.27376 0.50755 0.24450 0.51004 0.28309 0.51183 0.30172 0.51212 0.28194 0.51236 0.28882 0.51383 0.25037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.257390 -0.299313 -0.257794 -0.270346 -0.129378 -0.526548 -0.347620 -0.384100 0.256793 -0.522293 -0.661853 -0.646700 0.257125 -0.260282 -0.254488 -0.497134 0.234841 0.268170 0.201461 0.258215 0.222473 0.244860 0.253056 0.286778 0.203503 0.252880 0.215956 0.219045 0.223269 0.219566 0.215418 0.247946 0.206875 0.186443 0.205947 0.198822 0.235798 0.00000 5.12461347e-02 -4.14366904e-01 -5.94752034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1303 -1.0532 -1.5117 1.8470 -60.9246 -104.8937 -97.7770 14.0690 6.0723 0.7359 26.9405 -17.0286 -9.9119 14.0690 6.0723 0.7359 102.4115 -14.4619 -50.8949 6.2431 18.0295 -17.2293 20.2537 5.1264 -27.1875 -2.1030 -7154.1460 -678.6986 -759.8437 205.3247 54.6809 80.5500 -65.1943 22.6665 -54.7813 -1531.8959 -1469.8786 -250.6634 -69.1044 20.6032 28.2182 0 -786.4194827 4.66E-9 3.882E-6 20.0296247,-12.6603676,-7.3692571,10.4599594,4.514603,0.5471112 C01 [X(C11H21N1O4)] 0.0512461 -0.4143669 -0.594752 @ -0.000013504 -0.000000144 0.000000239 -0.000004067 0.000006021 -0.000000357 -0.000001275 -0.000002661 -0.000003208 0.000002076 0.000003362 -0.000004722 0.000003089 0.000003925 0.000002153 0.000003044 0.000009446 0.000008071 -0.000006203 -0.000001383 0.000003093 -0.000002345 -0.000005339 -0.000000573 0.000000844 -0.000006987 -0.000001747 -0.000002602 -0.000011191 0.000002857 0.000002291 0.000001995 -0.000000687 0.000000258 0.000000444 0.000005257 0.000015016 0.000008119 0.000004698 0.000008681 -0.000006615 0.000008805 -0.000001926 0.000005172 0.000004950 -0.000000245 -0.000001735 -0.000001770 -0.000003801 0.000003158 -0.000003884 0.000003567 -0.000005068 -0.000003210 0.000000080 0.000000330 -0.000001903 0.000002258 -0.000003452 -0.000000988 0.000000339 -0.000001099 0.000000006 -0.000000387 -0.000000378 -0.000000763 0.000003507 -0.000003214 -0.000002526 -0.000002021 0.000004884 -0.000004200 -0.000000320 -0.000002472 0.000001361 -0.000000795 -0.000002032 0.000001043 -0.000001106 -0.000003693 0.000000562 0.000000137 -0.000001400 -0.000000633 0.000000328 -0.000000497 -0.000000557 0.000000927 -0.000001679 -0.000000785 -0.000002677 0.000002538 -0.000000547 -0.000001536 0.000003207 -0.000003968 -0.000001863 0.000000786 -0.000001344 -0.000001270 0.000001199 -0.000000966 -0.000000347 0.000001453 -0.000000759 -0.000000012 0.000002060 -0.000000404 0.000001861 0.000002941 -0.000002594 210.1219999999999 AuxInfo=1/0/N:11,12,16,7,8,6,10,15,14,9,13,5,2,3,4,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:37OO1O1ONCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s2s5s6;s6;s7;s8;s1s3s10;s1;s4s14;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000249215 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:11,12,16,7,8,6,10,15,14,9,13,5,2,3,4,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:37OO1O1ONCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s2s5s6;s6;s7;s8;s1s3s10;s1;s4s14;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24727.inp" -scrdir="/scratch/" chk=000249215-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249215 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000048 0.078468 0.028457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123062e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.9436257314 202 468 202 63 63 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:11,12,16,7,8,6,10,15,14,9,13,5,2,3,4,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:37OO1O1ONCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s2s5s6;s6;s7;s8;s1s3s10;s1;s4s14;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.071097 0.000000 2.328430 4.850612 0.000000 2.997645 7.812014 4.774659 0.000000 6.161698 2.321826 5.293529 8.738799 0.000000 3.728565 2.456739 2.907152 6.360484 2.502778 0.000000 7.384921 2.761188 6.652911 9.994193 1.484133 3.871087 0.000000 6.599347 3.697415 5.407628 8.979350 1.480034 2.937043 2.531670 0.000000 4.927208 1.275793 4.310891 7.614003 1.388762 1.538061 2.466830 2.537697 0.000000 2.395622 2.791892 2.477691 5.158712 3.804755 1.538145 4.989858 4.442118 2.535094 0.000000 8.111190 3.423650 7.128042 10.904041 2.518636 4.657763 1.543685 3.358029 3.315769 5.763086 0.000000 7.019190 4.560650 6.117018 9.021609 2.527495 3.677344 3.341054 1.545976 3.452435 5.022601 4.500385 0.000000 1.395773 4.202675 1.255167 4.213754 5.015484 2.532317 6.307572 5.374824 3.851479 1.515943 6.951331 5.957465 0.000000 1.489589 6.466006 2.744279 2.412979 7.447391 4.956483 8.727561 7.739532 6.262680 3.778599 9.371611 8.166278 2.447963 0.000000 2.426131 7.412629 4.227821 1.462920 8.569372 6.128821 9.788776 8.938959 7.341375 4.806648 10.527896 9.226607 3.719690 1.518056 0.000000 4.249414 8.844722 6.198390 1.460586 9.895431 7.601992 11.080273 10.203325 8.754073 6.336009 12.051039 10.149251 5.544925 3.739127 2.427077 0.000000 4.030060 3.265066 3.258926 6.284491 2.715910 1.105044 4.153962 2.696233 2.193141 2.184094 5.142869 3.015956 2.946757 5.184576 6.298415 7.513410 0.000000 3.973662 3.081782 2.485433 6.676953 2.892586 1.108703 4.260811 3.064376 2.174415 2.162723 4.735605 4.073902 2.603452 4.975076 6.314177 8.013296 1.771853 0.000000 8.139914 3.743655 7.398113 10.602746 2.107994 4.568788 1.106527 2.610258 3.309377 5.768818 2.193995 3.001174 7.071527 9.479449 10.520810 11.667761 4.612373 4.988730 0.000000 7.252427 2.377978 6.856743 9.819016 2.099060 4.060753 1.102959 3.387116 2.553086 4.890904 2.175929 3.995851 6.324717 8.665906 9.603087 10.807379 4.429388 4.639236 1.792305 0.000000 7.576716 4.363042 6.217745 10.021708 2.100354 3.890369 2.612606 1.106865 3.334465 5.406954 3.030535 2.181900 6.300529 8.677463 9.929586 11.270465 3.757642 3.829415 2.513214 3.658861 0.000000 6.014161 3.935742 4.559238 8.385569 2.122051 2.531391 3.408460 1.102869 2.687980 4.056189 4.024926 2.186394 4.721702 7.021470 8.303641 9.683231 2.270195 2.348616 3.665289 4.206486 1.768269 0.000000 2.484993 3.114700 3.282405 4.806146 4.166121 2.205110 5.263081 4.825362 2.969083 1.102914 6.250118 5.101564 2.150225 3.950478 4.686743 5.834222 2.466599 3.081596 5.935404 5.014918 5.865818 4.594041 0.000000 2.825903 2.355486 3.049508 5.702562 3.973480 2.161589 4.928526 4.889785 2.591439 1.108339 5.521671 5.650169 2.150784 4.179216 5.129897 6.793774 3.066673 2.638415 5.841332 4.690993 5.750867 4.611411 1.760196 0.000000 8.440725 4.154711 7.177265 11.224675 2.798330 4.879222 2.205711 3.156614 3.766401 6.145132 1.105880 4.399562 7.184312 9.610043 10.859047 12.444503 5.272651 4.753745 2.573285 3.107041 2.521008 3.717352 6.728438 6.022292 0.000000 7.607755 2.985728 6.657524 10.497235 2.794091 4.427013 2.182056 3.833283 3.132553 5.345223 1.103045 5.117865 6.477478 8.834661 9.990514 11.645245 5.123153 4.425574 3.103284 2.497841 3.680629 4.277482 5.932616 4.933613 1.793776 0.000000 9.071321 4.186883 8.193167 11.850876 3.468490 5.681968 2.188843 4.290828 4.264630 6.715616 1.105664 5.258792 7.961793 10.365954 11.474970 12.950615 6.148841 5.820932 2.525703 2.529801 3.873164 5.053482 7.127941 6.404566 1.788663 1.790147 0.000000 7.773819 4.771944 7.045046 9.769651 2.790742 4.412772 3.111555 2.199054 3.857629 5.680862 4.369443 1.104795 6.771513 9.004124 9.994105 10.821390 3.860007 4.920277 2.464865 3.673570 2.552857 3.108472 5.653006 6.194922 4.386654 5.137175 4.929510 0.000000 6.262929 4.414161 5.628822 8.078345 2.830242 3.286095 3.834289 2.199740 3.338165 4.425618 5.134193 1.104477 5.334606 7.417915 8.379481 9.154696 2.434377 3.881031 3.660688 4.255428 3.106614 2.546287 4.333091 5.171701 5.184647 5.605140 5.929618 1.785529 0.000000 7.619918 5.577534 6.534624 9.466184 3.474348 4.421666 4.269854 2.192546 4.407964 5.792026 5.258617 1.105598 6.537308 8.642729 9.739010 10.623144 3.656165 4.639819 3.835497 5.023716 2.507903 2.530353 5.914226 6.504235 4.959335 5.920001 6.004254 1.789148 1.790629 0.000000 2.118649 6.620201 2.773267 3.373357 7.696236 5.249134 8.936069 8.038595 6.489856 4.117107 9.407717 8.648683 2.749588 1.105563 2.180490 4.581960 5.649891 5.088096 9.764998 8.900168 8.898063 7.276764 4.513122 4.307106 9.617033 8.772564 10.400610 9.502008 8.001496 9.132830 0.000000 2.127950 6.870771 2.637434 2.542472 7.520931 5.027381 8.890579 7.599512 6.465741 4.106009 9.565627 7.941807 2.687138 1.103705 2.173913 3.971007 5.067422 4.953381 9.563276 8.944819 8.523890 6.797349 4.307398 4.719260 9.697116 9.115310 10.602064 8.852679 7.195475 8.287026 1.796637 0.000000 2.542660 7.121121 4.643247 2.130720 8.535169 6.197531 9.642951 9.079669 7.237001 4.742952 10.375346 9.401968 3.912860 2.167561 1.111906 2.662836 6.482967 6.490063 10.417506 9.340562 10.075980 8.544085 4.534250 4.867848 10.809748 9.790101 11.261852 10.082839 8.556613 10.021656 2.630221 3.078923 0.000000 3.378655 8.366845 4.866818 2.122664 9.524994 7.056040 10.759186 9.859138 8.297663 5.770320 11.423294 10.198142 4.567528 2.158263 1.114290 2.742270 7.251124 7.127015 11.515669 10.601939 10.818143 9.161838 5.745932 6.040983 11.715849 10.841883 12.383928 11.003606 9.377045 10.665781 2.414558 2.631387 1.805503 0.000000 4.317161 8.570981 6.489479 2.134634 9.822601 7.624830 10.906960 10.279831 8.630432 6.263061 11.884009 10.248033 5.668403 4.074486 2.720259 1.110949 7.624498 8.130732 11.522153 10.529112 11.354977 9.849926 5.673038 6.583805 12.368745 11.448626 12.726369 10.837677 9.252088 10.821277 4.857129 4.546251 2.478218 3.165964 0.000000 4.929503 9.719369 6.760790 2.138195 10.808222 8.448521 12.013982 11.102115 9.641687 7.165453 12.919422 11.110859 6.234988 4.135263 2.726370 1.111888 8.405905 8.765484 12.637009 11.759674 12.149866 10.522238 6.763986 7.572070 13.287556 12.464067 13.836121 11.822004 10.138616 11.555794 4.801974 4.346215 3.036930 2.571528 1.806770 0.000000 4.863757 9.243014 6.699661 2.060004 10.114079 7.906189 11.309638 10.324641 9.063847 6.757959 12.376985 10.107881 6.053753 4.471382 3.347367 1.101115 7.668534 8.376105 11.805793 11.056532 11.406835 9.837038 6.158573 7.332980 12.752415 12.060920 13.271968 10.756934 9.071174 10.521752 5.413859 4.505254 3.662066 3.712241 1.804611 1.804716 0.000000 C11H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:11,12,16,7,8,6,10,15,14,9,13,5,2,3,4,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:37OO1O1ONCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s2s5s6;s6;s7;s8;s1s3s10;s1;s4s14;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1227805 0.1470678 0.1434313 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= 9591 NPrTT= 47985 LenC2= 7914 LenP2D= 24914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.19D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 194 194 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.024538122559 -785.895750749961 0.128787372598 -786.266814849114 -0.371064099153 -786.228546501108 0.038268348005 -786.366608410729 -0.138061909621 -786.418604710958 -0.051996300228 -786.419239293816 -0.000634582859 -786.419399892752 -0.000160598936 -786.419428195899 -0.000028303146 -786.419476277205 -0.000048081306 -786.419471146920 0.000005130285 -786.419476860743 -0.000005713823 -786.419477030131 -0.000000169388 -786.419477050370 -0.000000020239 -786.419477053620 -0.000000003250 -786.419477053935 -0.000000000315 -786.419477053986 -0.000000000050 -786.419477054 17 7.826515490102e+02 -4.041908736059e+03 1.370894084264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390233. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 1.59D+02 4.88D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 5.42D+01 2.25D+00. 111 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.16D-01 3.62D-02. 111 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 5.68D-05 5.23D-04. 55 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 3.87D-09 7.28D-06. 4 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.62D-13 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 503 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.628 3.071 125.110 2.852 4.708 120.470 237.899 15.974 207.602 13.343 25.000 223.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1849.100S Sat Feb 3 22:41:49 2018 -18.79966 -18.76327 -18.75416 -18.72177 -14.02614 -10.02193 -9.99017 -9.95421 -9.95102 -9.94298 -9.93691 -9.92844 -9.90653 -9.90458 -9.89827 -9.88528 -1.00170 -0.93552 -0.93508 -0.92162 -0.84841 -0.72632 -0.70482 -0.69816 -0.67354 -0.62960 -0.60620 -0.58439 -0.56992 -0.54797 -0.50401 -0.47733 -0.46108 -0.45084 -0.44013 -0.43473 -0.41740 -0.41295 -0.40592 -0.39712 -0.39359 -0.38886 -0.37766 -0.37340 -0.35668 -0.35435 -0.35354 -0.34267 -0.33879 -0.33389 -0.32938 -0.32044 -0.31253 -0.30426 -0.30275 -0.29572 -0.28897 -0.26789 -0.25221 -0.22290 -0.20515 -0.19971 -0.19332 -0.03880 -0.01393 0.04713 0.05990 0.07278 0.08358 0.08717 0.09392 0.10001 0.10349 0.10544 0.10855 0.11497 0.12229 0.13212 0.14399 0.15186 0.15398 0.15628 0.16133 0.16696 0.16880 0.17505 0.17648 0.18142 0.18431 0.18855 0.19149 0.19986 0.20458 0.20675 0.20875 0.21477 0.21831 0.23191 0.23926 0.24608 0.24767 0.25189 0.26511 0.27234 0.27693 0.29220 0.29233 0.29878 0.30995 0.31474 0.32306 0.32911 0.33304 0.33489 0.34823 0.35726 0.36219 0.37677 0.39528 0.39693 0.40754 0.41909 0.42523 0.44011 0.45979 0.46245 0.48114 0.49541 0.50533 0.52113 0.52592 0.53631 0.54685 0.57089 0.63081 0.66416 0.68180 0.69747 0.70856 0.72911 0.77516 0.79000 0.79429 0.81686 0.83447 0.85209 0.86518 0.86869 0.87996 0.88428 0.89258 0.90397 0.91816 0.94198 0.94627 0.96105 0.96965 0.97462 0.98856 0.99434 1.01088 1.03270 1.05477 1.06400 1.07632 1.08359 1.08971 1.10020 1.10803 1.12186 1.13003 1.15314 1.17206 1.18562 1.20664 1.23253 1.26740 1.29943 1.34755 1.40856 1.43103 1.50635 1.65483 1.70403 1.71306 1.76054 22.38296 22.45646 22.47530 22.50549 22.52368 22.53152 22.59580 22.60878 22.61937 22.64367 22.67924 31.52150 41.51078 41.51655 41.55178 41.57418 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.257362 -0.299322 -0.257792 -0.270335 -0.129588 -0.526556 -0.347573 -0.384038 0.256912 -0.522168 -0.661745 -0.646623 0.257066 -0.260314 -0.254602 -0.497068 0.234828 0.268168 0.201462 0.258198 0.222458 0.244852 0.253032 0.286758 0.203467 0.252862 0.215929 0.219012 0.223241 0.219549 0.215422 0.247959 0.206901 0.186476 0.205944 0.198809 0.235782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.257362 -0.299322 -0.257792 -0.270335 -0.129588 -0.023561 0.112088 0.083272 0.256912 0.017621 0.010513 0.015179 0.257066 0.203067 0.138776 0.143466 0.00000 -6.34002877e-02 7.23908718e-01 -5.86921298e-03 1.83627628e+02 3.07109649e+00 1.25110066e+02 2.85195775e+00 4.70805066e+00 1.20469866e+02 -4.2603 -0.0009 -0.0007 0.0005 1.1397 3.0440 12.6696 20.2271 35.1430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5516 20.1816 35.1401 45.3715 50.0445 56.7679 72.5409 86.8710 97.8306 126.6363 142.9097 165.5269 183.2968 202.0067 205.7354 227.5140 230.5478 266.2367 286.3071 308.3234 320.9296 368.8027 419.2233 452.1890 493.4982 517.1820 560.2980 575.3107 595.4412 671.9057 748.1308 776.4885 785.4146 794.7274 813.4898 827.6281 907.8774 928.6446 942.5984 990.1388 1013.2260 1015.1558 1022.4002 1064.6217 1070.8329 1079.3552 1085.8618 1097.1578 1108.3032 1122.5010 1133.0137 1144.2962 1158.2222 1161.3349 1202.4876 1213.2771 1240.7428 1250.3970 1251.7424 1297.6675 1308.7745 1339.6037 1347.4479 1357.1740 1363.6239 1383.3677 1388.1458 1389.7241 1419.5964 1437.8072 1445.1365 1450.6597 1452.9077 1457.6424 1458.3154 1460.3091 1466.8948 1468.9294 1477.7348 1478.3014 1482.9735 1494.7839 1580.9491 1632.3703 2918.6161 2927.9226 2978.9452 2982.6812 2984.4293 2985.5650 2997.6065 2998.4046 2999.6464 3003.7707 3019.2419 3045.4267 3062.2864 3066.1568 3078.9969 3083.3881 3084.0505 3089.2620 3091.7909 3101.7883 3105.9115 3.9957 3.6680 5.2951 3.8791 3.7720 2.6580 2.7496 2.6946 4.5395 2.9420 2.3947 2.9531 2.2118 1.8613 1.3295 1.4224 1.7085 2.1628 3.2217 2.6929 2.8492 3.1123 2.6647 3.3117 2.9464 2.9041 3.0324 3.5593 3.3054 5.0800 2.6136 1.1708 1.2998 2.7269 2.2194 2.5724 2.4374 4.3189 2.3466 2.5654 2.2501 2.4633 2.6898 2.8929 2.0782 1.9268 2.9238 1.7865 1.6832 1.8542 2.0597 1.9756 1.4176 1.5305 1.1187 2.8517 1.2864 1.2483 1.2514 1.3064 1.3355 1.3195 1.3614 1.3009 1.5838 1.2162 1.2104 1.5075 2.4857 1.1628 1.0885 1.1131 1.0815 1.0529 1.1240 1.0731 1.0517 1.0441 1.0576 1.0671 1.0550 1.1059 6.2423 9.5026 1.0475 1.0453 1.1007 1.0360 1.0368 1.0607 1.1025 1.0647 1.0651 1.0640 1.0603 1.0966 1.0975 1.0993 1.0956 1.0988 1.0990 1.1056 1.1017 1.1018 1.0969 0.0003 0.0009 0.0039 0.0047 0.0056 0.0050 0.0085 0.0120 0.0256 0.0278 0.0288 0.0477 0.0438 0.0448 0.0332 0.0434 0.0535 0.0903 0.1556 0.1508 0.1729 0.2494 0.2759 0.3990 0.4228 0.4577 0.5609 0.6941 0.6905 1.3512 0.8619 0.4159 0.4724 1.0147 0.8653 1.0382 1.1837 2.1945 1.2284 1.4818 1.3610 1.4956 1.6566 1.9319 1.4041 1.3226 2.0312 1.2671 1.2182 1.3765 1.5578 1.5242 1.1204 1.2162 0.9531 2.4733 1.1668 1.1499 1.1552 1.2961 1.3478 1.3951 1.4563 1.4118 1.7352 1.3713 1.3741 1.7154 2.9515 1.4163 1.3393 1.3801 1.3452 1.3181 1.4083 1.3483 1.3333 1.3274 1.3607 1.3740 1.3671 1.4559 9.1925 14.9186 5.2570 5.2797 5.7550 5.4305 5.4409 5.5703 5.8369 5.6395 5.6464 5.6562 5.6946 5.9921 6.0641 6.0889 6.1194 6.1550 6.1588 6.2165 6.2048 6.2454 6.2345 2.1451 0.0939 0.6588 5.2605 1.3504 3.3515 0.7029 5.0478 3.4595 0.8251 2.1655 4.6378 4.6168 2.2722 0.7844 4.0626 10.8097 5.5987 16.8940 1.0597 1.9192 10.7445 4.1095 6.7049 14.9373 4.2732 6.5926 22.2363 1.8076 2.7457 1.4657 4.8168 15.5177 9.8021 15.3982 16.1713 1.7110 27.0833 16.0720 37.4971 5.0673 8.2187 55.4623 80.1868 13.7855 12.3809 7.0892 22.6846 14.3295 19.0914 243.5778 111.1137 2.2004 70.0644 7.9020 25.1465 85.6663 44.4048 34.7213 1.6856 99.6353 17.5700 13.9571 9.3802 25.1823 15.1936 26.3748 14.1371 106.6755 0.3168 5.6455 66.1250 15.7666 12.1711 11.6534 18.1880 7.7402 14.3789 7.8196 5.7640 10.7037 9.9252 269.0861 154.9194 50.9797 109.6014 53.2167 27.2645 25.4628 8.7962 68.5155 39.3646 43.9032 30.9934 31.8662 10.2552 1.2408 10.7715 9.4801 36.3744 47.0070 19.3745 44.0621 31.7777 28.6738 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.10 0.01 -0.04 0.09 -0.07 0.02 0.11 0.00 -0.09 -0.10 -0.05 0.03 -0.02 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