Gaussian 16 GINC-G2NODEN9 G1JESUS Title EM64L-G16RevB.01 20-Jun-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen FOpt #p opt=(Maxcyc=256) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 int=(NoXCTest,acc2e=11,grid=ultrafine) 392.9756691999999 0 1 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1,19,20;17/E:(6,7)(8,9,10,11,12,13)(16,17);/CRV:15-1,16.1,17.1;/rA:26nOCCHHHHCHHCCCCHHCsNO1O1FFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.3966,-.188,-1.2099;-1.4419,-.8141,-3.5423;-.3253,.1254,-3.9868;-2.1211,-1.0061,-4.3815;-1.0034,-1.776,-3.2572;.2391,.4263,-3.1001;-.7495,1.0391,-4.4137;.6281,-.5014,-5.0013;.0854,-.8062,-5.9006;1.0787,-1.4042,-4.5809;-2.2478,-.3102,-2.3137;-3.3154,-1.3626,-1.9717;-2.9524,1.0213,-2.6402;1.7455,.4845,-5.3914;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.7012,-.0754,-6.3578;3.7088,-.5741,-5.94;2.4352,-.0113,-7.5255;-3.6895,1.4138,-1.5794;-4.1746,-1.5738,-2.9914;-2.05,1.9953,-2.8842;-2.7198,-2.5335,-1.6609;-3.7675,.9221,-3.7118;-4.0193,-.9584,-.893;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,19,20,1/E:(6,7)(9,10,11,12,13,14)(16,17)/CRV:16.1,17.1 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3191760.1.iqtc04.q/Gau-17895.inp" -scrdir="/scratch/3191760.1.iqtc04.q/" mem=8GB nprocshared=6 #p opt=(Maxcyc=256) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4- 1/6=256,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,27=11,30=1,47=8,70=32201,71=1,72=31,74=-5,75=-5/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/6=256,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,27=11,30=1,47=8,70=32205,71=1,72=31,74=-5,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/6=256,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=11/1 99/9=1/99 Title 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 16 12 12 1 1 1 1 12 1 1 12 12 12 12 1 1 133 14 16 16 19 19 19 19 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 15.9949146 15.9949146 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 0 1 1 0 2 0 0 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 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Berny optimization. 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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 14 14 14 18 18 11 17 3 4 5 11 6 7 8 9 10 14 12 13 22 24 26 21 23 25 15 16 18 19 20 1.3993 2.7 1.5254 1.0966 1.0949 1.5533 1.0933 1.0941 1.5268 1.0936 1.0931 1.5403 1.5376 1.5415 1.35 1.35 1.35 1.35 1.35 1.35 1.0936 1.093 1.47 1.1993 1.1993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 22 22 24 11 11 11 21 21 23 8 8 8 15 15 16 14 14 19 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 4 5 11 5 11 11 6 7 8 7 8 8 9 10 14 10 14 14 2 12 13 12 13 13 22 24 26 24 26 26 21 23 25 23 25 25 15 16 18 16 18 18 19 20 20 109.7679 108.8957 114.2366 107.0629 109.9217 106.6673 108.1228 110.1341 113.4466 106.6658 109.2388 109.0053 110.5439 109.9306 111.0086 106.8965 109.2759 109.085 109.6739 107.8632 111.6948 108.3111 110.4772 108.719 112.397 109.7816 109.561 108.6055 108.5763 107.8023 109.5261 110.8535 112.3712 107.2931 108.3847 108.2501 110.3653 109.9651 113.2246 106.9337 108.0779 108.046 118.3934 118.3927 123.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 11 11 1 1 17 17 6 6 -1 -2 175.0563 estimate D2E/DX2|estimate D2E/DX2 169.3269 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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 14 9 10 14 9 10 14 15 16 18 15 16 18 15 16 18 22 24 26 22 24 26 22 24 26 21 23 25 21 23 25 21 23 25 19 20 19 20 19 20 171.0212 54.8286 -67.6561 -72.0699 171.7374 49.2527 47.0441 -69.1486 168.3667 -61.6743 -179.1556 61.8695 174.431 56.9497 -62.0252 58.6907 -58.7906 -177.7654 59.5906 -58.1872 -178.9723 -179.7145 62.5076 -58.2774 -63.5168 178.7053 57.9203 -59.2994 58.437 179.4036 62.8783 -179.3854 -58.4188 179.4177 -62.846 58.1206 -178.73 -57.7365 60.4667 -60.0943 60.8992 179.1024 59.9859 -179.0206 -60.8174 -60.0886 58.1146 179.3916 177.5446 -64.2523 57.0248 58.8176 177.0208 -61.7022 -94.7993 85.2007 142.6241 -37.376 27.2458 -152.7542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 27 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00081 0.00280 0.00341 0.00401 0.00469 0.00726 0.00816 0.02437 0.03575 0.03689 0.03840 0.04474 0.04763 0.04783 0.04901 0.04930 0.05260 0.05631 0.06584 0.07650 0.07946 0.08049 0.08226 0.08441 0.08568 0.09069 0.09336 0.09674 0.10242 0.11748 0.12032 0.12278 0.12607 0.16817 0.19142 0.20334 0.21613 0.21950 0.22689 0.23092 0.24614 0.25231 0.25786 0.26487 0.27547 0.28509 0.28720 0.29356 0.29906 0.30339 0.32421 0.33446 0.34077 0.34231 0.34398 0.34426 0.34473 0.34519 0.34599 0.34896 0.35876 0.40848 0.41371 0.45974 0.51177 0.53791 0.54996 0.55444 0.57803 0.96448 1.05289 -9.98747947e-10 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 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 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 2.51581 5.24409 2.89040 2.06651 2.06304 2.95971 2.06439 2.06500 2.89468 2.06420 2.06736 2.88325 2.98723 2.98116 2.56110 2.55469 2.57904 2.57634 2.55319 2.56359 2.05918 2.05338 2.85346 2.31409 2.31269 1.92904 1.88806 1.99200 1.87099 1.93979 1.83702 1.88998 1.92965 1.94746 1.87015 1.92121 1.90384 1.92814 1.91634 1.93594 1.87589 1.90207 1.90429 2.00860 1.90724 1.91315 1.84996 1.90594 1.87365 2.01792 1.93022 1.95412 1.85813 1.85217 1.83991 1.95642 1.93269 2.01280 1.84246 1.85266 1.85582 1.94659 1.96149 1.93166 1.92720 1.84279 1.84798 2.05950 2.04891 2.17466 3.91098 2.74503 2.92740 0.88346 -1.23870 -1.31231 2.92693 0.80477 0.72586 -1.31808 2.84294 -0.91145 -3.02135 1.24835 -3.10735 1.06593 -0.94755 1.15602 -0.95388 -2.96736 1.00512 -1.06085 3.11625 3.10397 1.03800 -1.06809 -1.13192 3.08529 0.97921 -1.12309 1.05195 3.11402 1.00335 -3.10479 -1.04272 3.04689 -1.06126 1.00082 3.02236 -1.14794 0.89835 -1.08660 1.02629 3.07257 0.94876 3.06165 -1.17525 -1.05597 0.99657 3.10461 3.01203 -1.21861 0.88943 1.01381 3.06636 -1.10878 -1.94815 1.17843 2.22615 -0.93046 0.18192 -2.97469 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 -0.00000 -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 0.00000 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 -0.00000 -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 -0.00000 -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 0.00002 -0.00006 0.00001 -0.00000 -0.00001 0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00004 0.00004 -0.00003 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00021 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00012 -0.00010 -0.00011 -0.00012 -0.00010 -0.00011 -0.00012 -0.00010 -0.00012 0.00006 0.00004 0.00005 0.00005 0.00003 0.00003 0.00006 0.00004 0.00004 0.00022 0.00020 0.00022 0.00020 0.00019 0.00020 0.00023 0.00021 0.00023 -0.00015 -0.00016 -0.00013 -0.00017 -0.00018 -0.00015 -0.00014 -0.00015 -0.00012 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00014 0.00019 0.00025 0.00020 0.00026 0.00019 0.00025 -0.00001 0.00010 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00007 -0.00009 -0.00006 -0.00006 -0.00008 -0.00006 -0.00007 -0.00009 -0.00006 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00010 -0.00008 -0.00010 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 -0.00011 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 0.00007 0.00002 0.00007 0.00002 0.00006 0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00018 0.00001 0.00001 0.00002 0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 -0.00017 -0.00019 -0.00019 -0.00018 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00008 0.00007 0.00007 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 -0.00018 -0.00018 -0.00015 -0.00018 -0.00018 -0.00016 -0.00019 -0.00019 -0.00016 -0.00015 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 -0.00014 -0.00014 -0.00015 0.00026 0.00027 0.00027 0.00027 0.00025 0.00026 2.51582 5.24412 2.89040 2.06651 2.06303 2.95973 2.06439 2.06500 2.89468 2.06420 2.06735 2.88325 2.98723 2.98116 2.56113 2.55467 2.57903 2.57635 2.55317 2.56361 2.05917 2.05339 2.85346 2.31409 2.31269 1.92904 1.88807 1.99198 1.87100 1.93979 1.83701 1.88997 1.92965 1.94746 1.87016 1.92121 1.90383 1.92814 1.91635 1.93593 1.87590 1.90207 1.90429 2.00859 1.90724 1.91316 1.84996 1.90594 1.87364 2.01790 1.93024 1.95412 1.85814 1.85217 1.83992 1.95643 1.93269 2.01280 1.84245 1.85266 1.85581 1.94657 1.96148 1.93166 1.92721 1.84280 1.84798 2.05950 2.04891 2.17467 3.91096 2.74485 2.92741 0.88347 -1.23868 -1.31228 2.92697 0.80481 0.72588 -1.31806 2.84297 -0.91164 -3.02154 1.24817 -3.10754 1.06575 -0.94772 1.15583 -0.95407 -2.96754 1.00520 -1.06079 3.11632 3.10404 1.03805 -1.06803 -1.13184 3.08536 0.97928 -1.12297 1.05207 3.11414 1.00346 -3.10469 -1.04261 3.04701 -1.06114 1.00094 3.02218 -1.14812 0.89819 -1.08679 1.02610 3.07242 0.94857 3.06146 -1.17541 -1.05612 0.99643 3.10446 3.01188 -1.21876 0.88927 1.01367 3.06622 -1.10893 -1.94789 1.17869 2.22642 -0.93019 0.18217 -2.97443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000762 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.478915e-09 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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 14 14 14 18 18 11 17 3 4 5 11 6 7 8 9 10 14 12 13 22 24 26 21 23 25 15 16 18 19 20 1.3313 2.7751 1.5295 1.0935 1.0917 1.5662 1.0924 1.0927 1.5318 1.0923 1.094 1.5258 1.5808 1.5776 1.3553 1.3519 1.3648 1.3633 1.3511 1.3566 1.0897 1.0866 1.51 1.2246 1.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 22 22 24 11 11 11 21 21 23 8 8 8 15 15 16 14 14 19 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 4 5 11 5 11 11 6 7 8 7 8 8 9 10 14 10 14 14 2 12 13 12 13 13 22 24 26 24 26 26 21 23 25 23 25 25 15 16 18 16 18 18 19 20 20 110.5257 108.178 114.1333 107.1997 111.1417 105.2537 108.288 110.5609 111.581 107.1518 110.077 109.0818 110.4742 109.7983 110.9214 107.4805 108.9805 109.1079 115.084 109.2768 109.6156 105.9949 109.2023 107.3521 115.6186 110.5935 111.9627 106.4633 106.1216 105.4189 112.0947 110.7348 115.3252 105.5649 106.1498 106.3307 111.5311 112.3851 110.6758 110.4203 105.5841 105.8814 118.0007 117.394 124.5991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 11 1 17 6 -1 224.0824 -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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 15 15 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 14 9 10 14 9 10 14 15 16 18 15 16 18 15 16 18 22 24 26 22 24 26 22 24 26 21 23 25 21 23 25 21 23 25 19 20 19 20 19 167.7276 50.6185 -70.9723 -75.1901 167.7008 46.1101 41.5886 -75.5205 162.8887 -52.2222 -173.1107 71.5253 -178.0383 61.0732 -54.2908 66.2353 -54.6532 -170.0172 57.5893 -60.7823 178.5478 177.8444 59.4728 -61.1971 -64.8541 176.7743 56.1044 -64.3486 60.2722 178.4203 57.4876 -177.8916 -59.7435 174.5737 -60.8055 57.3426 173.1683 -65.772 51.4716 -62.2578 58.8019 176.0455 54.3597 175.4194 -67.337 -60.5029 57.0994 177.8812 172.5766 -69.8211 50.9607 58.0873 175.6896 -63.5287 -111.6208 67.5188 127.5489 -53.3115 10.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 2 3 8 11 12 13 14 18 1 19 20 21 22 23 24 25 26 4 5 6 7 9 10 15 16 TZVP 17 Def2SVP P 1 1.00 3.3986441258e-03 1.0000000000e+00 1 8 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 18 7 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 9 No pseudopotential on this center. 22 9 No pseudopotential on this center. 23 9 No pseudopotential on this center. 24 9 No pseudopotential on this center. 25 9 No pseudopotential on this center. 26 9 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 26 26 26 1.00e+00 60 F PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 0 392.9756691999999 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1,19,20;17/E:(6,7)(8,9,10,11,12,13)(16,17);/CRV:15-1,16.1,17.1;/rA:26nOCCHHHHCHHCCCCHHCsNO1O1FFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.3966,-.1879,-1.2099;-1.4419,-.8141,-3.5423;-.3253,.1254,-3.9868;-2.1211,-1.0061,-4.3815;-1.0034,-1.776,-3.2572;.2391,.4263,-3.1001;-.7495,1.0391,-4.4137;.6281,-.5014,-5.0013;.0854,-.8061,-5.9006;1.0787,-1.4042,-4.5809;-2.2478,-.3102,-2.3137;-3.3155,-1.3626,-1.9717;-2.9524,1.0213,-2.6402;1.7455,.4845,-5.3913;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.7012,-.0754,-6.3578;3.7088,-.5741,-5.94;2.4352,-.0113,-7.5255;-3.6895,1.4138,-1.5794;-4.1747,-1.5738,-2.9914;-2.05,1.9953,-2.8842;-2.7198,-2.5335,-1.6609;-3.7675,.9221,-3.7118;-4.0193,-.9584,-.893;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,19,20,1/E:(6,7)(9,10,11,12,13,14)(16,17)/CRV:16.1,17.1 0.000000 2.415412 0.000000 2.992849 1.525390 0.000000 3.354639 1.096605 2.158898 0.000000 2.620720 1.094928 2.146498 1.762395 0.000000 2.574088 2.135308 1.093275 3.043695 2.533499 0.000000 3.491260 2.161670 1.094098 2.462706 3.053968 1.754533 0.000000 4.309613 2.551715 1.526789 2.863010 2.707111 2.150896 2.148517 0.000000 4.957964 2.809669 2.167731 2.686295 3.018889 3.063491 2.512520 1.093641 0.000000 4.355479 2.789297 2.159612 3.230606 2.495096 2.499658 3.056163 1.093148 1.756689 0.000000 1.399275 1.553305 2.585512 2.185427 2.141781 2.710269 2.911249 3.940874 4.307604 4.171624 0.000000 2.375330 2.505549 3.900681 2.713034 2.677469 4.136191 4.279604 5.046924 5.226017 5.110556 1.537616 0.000000 2.434909 2.542471 3.085058 2.798881 3.464745 3.278919 2.828113 4.551197 4.816433 5.089139 1.541470 2.502340 0.000000 5.273483 3.906968 2.527832 4.265199 4.149799 2.742662 2.736509 1.540327 2.163531 2.160715 5.103886 6.381088 5.470565 0.000000 5.582229 4.206356 2.771798 4.434085 4.692521 3.085456 2.527541 2.177391 2.521722 3.070402 5.285661 6.625785 5.339530 1.093611 0.000000 5.046870 4.184271 2.758636 4.775243 4.364978 2.520403 3.063674 2.171883 3.068520 2.512215 5.167056 6.525897 5.579710 1.093035 1.756997 0.000000 2.700000 4.851831 4.827963 5.902843 4.844448 3.887990 5.314096 5.898288 6.829680 5.780201 4.080154 4.909900 4.711624 6.354617 6.743713 5.673381 0.000000 6.580711 5.063368 3.849910 5.293993 5.121510 4.114111 4.114511 2.513818 2.754165 2.748760 6.395492 7.556075 6.854675 1.470000 2.086767 2.085931 7.578911 0.000000 6.970508 5.686457 4.536317 6.050042 5.554000 4.593912 4.980799 3.221359 3.631036 3.074704 6.978562 8.106084 7.602973 2.296964 3.098406 2.429567 7.648354 1.199341 0.000000 7.389246 5.616230 4.490153 5.624414 5.758185 4.959630 4.574810 3.142813 2.965413 3.528624 7.013017 8.108025 7.345639 2.296952 2.472539 3.130829 8.612338 1.199337 2.110132 0.000000 2.821227 3.723935 4.332757 4.020844 4.494944 4.326814 4.100814 5.832523 6.152234 6.299615 2.364258 2.828756 1.350000 6.703202 6.564440 6.695797 4.671931 8.117330 8.814755 8.654346 0.000000 3.579376 2.889429 4.323815 2.543982 3.188770 4.846985 4.536681 5.315649 5.215439 5.491154 2.401791 1.350000 2.889975 6.711498 6.855039 7.057893 6.205133 7.800973 8.475986 8.166376 3.339839 0.000000 2.827931 2.948824 2.772530 3.354918 3.931614 2.783634 2.223728 4.229404 4.637527 4.921840 2.383318 3.702634 1.350000 4.793133 4.511007 4.797644 4.557140 6.239210 7.007362 6.759049 2.174514 4.155022 0.000000 2.730507 2.851156 4.267642 3.176973 2.463298 4.425659 4.921686 5.147433 5.369155 4.922380 2.364699 1.350000 3.694585 6.554602 7.003712 6.657789 4.951205 7.582207 7.967203 8.205416 4.065428 2.192701 4.738701 0.000000 3.621180 2.907176 3.543896 2.622452 3.889310 4.083256 3.100759 4.796940 4.756349 5.445457 2.404724 2.907180 1.350000 5.779778 5.526597 6.122727 6.041524 7.059824 7.943476 7.340949 2.189661 2.629471 2.187804 4.152693 0.000000 2.751811 3.699017 4.938785 3.971812 3.918366 4.992261 5.203516 6.219757 6.476714 6.307836 2.361515 1.350000 2.847862 7.453165 7.637441 7.485801 4.840959 8.706822 9.238131 9.303094 2.491393 2.192299 4.070318 2.181605 3.397792 0.000000 0.2407562 0.1581197 0.1114411 -24.69538 -19.16025 -19.15988 -19.01955 -14.55241 -10.40656 -10.40171 -10.22896 -10.22875 -10.18495 -10.16606 -10.16207 -1.30752 -1.29864 -1.26058 -1.22320 -1.21916 -1.21610 -1.21060 -1.07720 -1.04226 -0.92123 -0.84394 -0.78389 -0.75155 -0.69914 -0.69224 -0.63742 -0.60725 -0.60288 -0.59010 -0.58675 -0.58100 -0.57430 -0.56198 -0.55031 -0.53881 -0.52877 -0.52007 -0.51991 -0.51860 -0.48664 -0.47470 -0.47205 -0.46629 -0.45770 -0.45637 -0.44006 -0.43675 -0.42864 -0.41792 -0.41289 -0.40999 -0.40948 -0.40073 -0.39569 -0.38173 -0.36759 -0.35397 -0.34823 -0.33404 -0.32504 -0.32069 -0.31379 -0.29740 -0.20980 -0.20260 -0.06960 -0.03400 -0.00496 -0.00243 -0.00051 0.01247 0.01575 0.01768 0.02717 0.03475 0.03653 0.04661 0.04904 0.06357 0.07097 0.08095 0.09265 0.10305 0.10932 0.11841 0.12132 0.12270 0.13637 0.14266 0.14762 0.15640 0.16329 0.16599 0.16768 0.17290 0.17836 0.18302 0.18588 0.19063 0.19456 0.19943 0.21557 0.21994 0.23637 0.23942 0.24614 0.25128 0.25896 0.26504 0.27084 0.27650 0.28212 0.28942 0.29785 0.30127 0.31131 0.31895 0.32699 0.33411 0.33958 0.34608 0.34949 0.35927 0.38043 0.38140 0.39367 0.40698 0.40843 0.41465 0.42760 0.43647 0.44191 0.44577 0.45359 0.45965 0.46183 0.47365 0.48004 0.48802 0.49086 0.49646 0.50118 0.50530 0.51473 0.52288 0.53418 0.54150 0.55507 0.56200 0.56308 0.57370 0.58384 0.58817 0.60184 0.60956 0.61497 0.61908 0.62759 0.63484 0.63974 0.68177 0.68919 0.70012 0.71832 0.72390 0.73817 0.75199 0.76162 0.77350 0.79616 0.80551 0.82471 0.83636 0.85309 0.87445 0.89296 0.90676 0.92172 0.93871 0.94290 0.96900 1.03580 1.05664 1.10744 1.11326 1.15433 1.16048 1.16107 1.18893 1.21355 1.24125 1.25399 1.27510 1.28626 1.30702 1.31741 1.32762 1.34151 1.37020 1.39001 1.39713 1.41000 1.41941 1.42380 1.44269 1.44826 1.45977 1.47247 1.49237 1.49715 1.51090 1.52379 1.53083 1.54011 1.56925 1.60874 1.61913 1.64225 1.65624 1.66717 1.69636 1.70163 1.72892 1.73777 1.74446 1.76478 1.76855 1.77931 1.79711 1.80552 1.83081 1.85007 1.86005 1.86466 1.89661 1.91153 1.92581 1.94421 1.96190 1.97014 1.98473 2.02226 2.02938 2.05720 2.08667 2.13757 2.14840 2.15777 2.19308 2.21632 2.22091 2.23781 2.24796 2.25766 2.26234 2.27047 2.31675 2.35465 2.36170 2.39522 2.42777 2.44197 2.45313 2.47875 2.48707 2.52481 2.54814 2.55550 2.56772 2.57139 2.58899 2.59781 2.61984 2.62044 2.62717 2.63408 2.64708 2.66024 2.66651 2.67814 2.68269 2.71237 2.72058 2.74976 2.76242 2.78824 2.81352 2.82195 2.84872 2.86862 2.87244 2.90060 2.91172 2.93620 2.94388 2.95619 2.97543 3.01068 3.01714 3.03639 3.03801 3.04088 3.04550 3.06231 3.07370 3.07782 3.08908 3.09964 3.12437 3.13398 3.14383 3.15240 3.16422 3.16911 3.17908 3.19185 3.19558 3.20345 3.20604 3.21043 3.21911 3.24757 3.25763 3.27407 3.28365 3.28994 3.29372 3.30082 3.30544 3.32050 3.32864 3.33951 3.34205 3.35282 3.37665 3.38574 3.39022 3.40291 3.41304 3.41665 3.42567 3.43715 3.44006 3.46135 3.46807 3.47310 3.50122 3.51732 3.53814 3.58266 3.61204 3.65911 3.66979 3.69772 3.70164 3.70770 3.72133 3.74606 4.00441 4.03290 4.06674 4.10802 4.13291 4.15159 4.19319 4.31753 4.33423 4.55818 4.56992 4.60149 4.62192 4.65547 4.70374 19.61113 21.90179 21.93383 21.98535 22.06246 22.11179 22.16577 22.18963 31.65369 43.52276 43.58396 43.90303 56.95632 56.99542 57.03209 57.06478 57.10246 57.14828 6.2643 3.9596 11.6122 13.7754 -155.4702 -117.9543 -160.0767 3.8813 11.6707 -4.6393 -10.9698 26.5461 -15.5763 3.8813 11.6707 -4.6393 345.8896 26.7589 1385.7887 125.5707 30.4168 482.8350 -48.8902 46.7624 336.3183 -28.5439 -5023.0512 -879.9608 -12846.0979 -79.9888 167.4070 -132.0734 -136.3116 1272.5660 -372.1590 -930.5086 -3165.6237 -1714.2357 -155.2209 -59.3844 135.3113 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 0 392.9756691999999 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1,19,20;17/E:(6,7)(8,9,10,11,12,13)(16,17);/CRV:15-1,16.1,17.1;/rA:26nOCCHHHHCHHCCCCHHCsNO1O1FFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.2292,-.059,-1.2339;-1.3787,-.688,-3.5952;-.226,.2154,-4.0364;-2.1144,-.7904,-4.3977;-.9753,-1.6831,-3.3981;.366,.471,-3.1546;-.6088,1.1516,-4.45;.6581,-.4699,-5.0829;.0646,-.7627,-5.9519;1.094,-1.3803,-4.6608;-2.0612,-.2473,-2.2561;-3.0852,-1.3949,-1.8909;-2.8971,1.0667,-2.5076;1.7813,.4569,-5.5384;1.3914,1.3352,-6.0521;2.4306,.7538,-4.7193;-1.6659,.3688,1.4729;2.6718,-.2374,-6.5409;3.8164,-.5098,-6.2014;2.1894,-.5027,-7.6339;-3.6464,1.4133,-1.4227;-4.084,-1.5952,-2.7848;-2.0791,2.1179,-2.7341;-2.4457,-2.5787,-1.7593;-3.7542,1.017,-3.558;-3.6915,-1.1743,-.6883;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,19,20,1/E:(6,7)(9,10,11,12,13,14)(16,17)/CRV:16.1,17.1 0.000000 2.448133 0.000000 2.989247 1.529536 0.000000 3.365718 1.093550 2.169854 0.000000 2.717641 1.091713 2.138500 1.758902 0.000000 2.552440 2.140449 1.092429 3.047817 2.549258 0.000000 3.491961 2.169695 1.092748 2.457847 3.045725 1.758290 0.000000 4.306401 2.531685 1.531798 2.873860 2.641659 2.165339 2.152891 0.000000 4.942483 2.764565 2.170284 2.676619 2.906976 3.072045 2.524587 1.092329 0.000000 4.345862 2.780131 2.162972 3.272772 2.442997 2.495141 3.058489 1.093998 1.762931 0.000000 1.331310 1.566210 2.598347 2.210055 2.131795 2.686032 2.979886 3.928688 4.294563 4.125671 0.000000 2.379237 2.513226 3.920596 2.755340 2.608870 4.121855 4.377916 5.005641 5.178065 5.013798 1.580776 0.000000 2.381431 2.562621 3.193187 2.762947 3.470931 3.379558 3.002715 4.651065 4.897044 5.152906 1.577562 2.544613 0.000000 5.278027 3.882299 2.518621 4.246552 4.093792 2.772242 2.716559 1.525753 2.145979 2.148850 5.102318 6.357324 5.607527 0.000000 5.659172 4.219394 2.816559 4.421085 4.664260 3.192713 2.569277 2.176154 2.484272 3.065607 5.369756 6.693936 5.570137 1.089669 0.000000 5.118876 4.225318 2.795332 4.810953 4.391399 2.605871 3.077151 2.184349 3.068705 2.518767 5.219741 6.560545 5.776996 1.086604 1.787266 0.000000 2.775052 5.185078 5.696466 6.000807 5.330488 5.055072 6.067262 7.005928 7.707330 6.949771 3.800206 4.054698 4.224637 7.813419 8.179675 7.434618 0.000000 6.588895 5.028616 3.856788 5.273233 5.026805 4.157524 4.130804 2.496973 2.724048 2.707451 6.384396 7.490334 6.998597 1.509986 2.086027 2.087761 9.132607 0.000000 7.094859 5.814918 4.642650 6.205366 5.674116 4.706337 5.040850 3.350741 3.768590 3.246924 7.083776 8.185076 7.823045 2.348583 3.050762 2.390332 9.472211 1.224566 0.000000 7.269322 5.392302 4.392222 5.392436 5.417641 4.933175 4.550112 2.975500 2.722409 3.287733 6.859519 7.848507 7.390104 2.340579 2.552770 3.183009 9.927584 1.223822 2.167778 0.000000 2.836592 3.778557 4.468291 4.006762 4.541431 4.470731 4.296538 5.955865 6.246602 6.384429 2.442410 2.901747 1.363342 6.878481 6.842295 6.944990 3.660342 8.297028 9.067962 8.735356 0.000000 3.593727 2.966244 4.441760 2.669969 3.169856 4.920300 4.732367 5.388459 5.285347 5.511595 2.487622 1.355275 2.927702 6.796710 7.017353 7.190332 5.275683 7.848155 8.675724 8.003971 3.331355 0.000000 2.777053 3.017475 2.957987 3.350726 4.013365 2.977934 2.457645 4.439164 4.821578 5.100819 2.413169 3.750075 1.351092 5.052313 4.864801 5.112698 4.574855 6.527683 7.326969 7.006832 2.161638 4.220157 0.000000 2.846831 2.843197 4.233116 3.204539 2.376941 4.376496 4.952712 5.012670 5.213208 4.731248 2.414494 1.351885 3.748647 6.431462 6.962064 6.606494 4.443317 7.384747 7.951517 7.765641 4.182202 2.168604 4.810696 0.000000 3.596460 2.924284 3.649609 2.580893 3.877955 4.175795 3.272209 4.899484 4.845774 5.519817 2.481922 3.007330 1.356595 5.905704 5.727054 6.298406 5.485529 7.194802 8.162911 7.365397 2.174380 2.744190 2.167150 4.228069 0.000000 2.757572 3.746386 5.015038 4.049010 3.870331 5.025281 5.391039 6.223136 6.479435 6.222878 2.444418 1.364767 2.993824 7.492342 7.804083 7.579354 3.339901 8.696100 9.338308 9.125633 2.690163 2.174065 4.198061 2.161310 3.611219 0.000000 0.3791741 0.1164784 0.1040746 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 26 MxSgA2= 26. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 26 MxSgA2= 26. 1 2.46455461e+00 1.55783074e+00 4.56858594e+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 8 6 6 1 1 1 1 6 1 1 6 6 6 6 1 1 55 7 8 8 9 9 9 9 9 9 -0.021082379 0.006829591 -0.021591326 -0.005675572 -0.003348035 -0.009871533 0.002979189 0.005177672 -0.000636295 0.002149193 -0.000405682 -0.001023480 -0.002047596 0.002480677 0.001197332 -0.000402048 0.000084824 0.000215207 0.002193550 -0.002517192 -0.000827044 0.003951165 -0.004206492 -0.005378703 0.000000790 0.000780806 -0.000218913 0.000819522 -0.000333373 0.000273800 0.044771452 -0.007122010 0.022358541 0.012056102 0.013215750 0.004898186 0.006060335 -0.012205624 0.014362632 -0.019312435 0.015431152 0.021754219 0.001318842 -0.004518929 -0.003837149 0.002278162 -0.004293374 -0.003359193 -0.001645636 -0.000741324 -0.000336461 -0.007128214 0.006702989 0.006682509 0.033729710 -0.017948643 0.022525136 -0.017037797 0.004492650 -0.038968344 -0.004107784 0.013312044 -0.006532309 -0.007540531 -0.010011044 0.002902415 -0.006991358 0.006597321 -0.000054868 -0.008866207 -0.003242438 -0.001632661 -0.002359000 0.009923497 -0.002478201 -0.008111455 -0.014134811 -0.000423501 0.044771452 0.011645013 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -1171.64293894133 -1171.64294379968 -0.000004858360 -1171.64294382061 -0.000000020928 -1171.64294385076 -0.000000030146 -1171.64294388242 -0.000000031659 -1171.64294388278 -0.000000000365 -1171.64294388290 -0.000000000120 -1171.64294388 7 1.152577474430e+03 -5.790180939777e+03 1.952963095688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073388487 LenY= 1073214157 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT48394.900S Thu Jun 20 12:27:55 2024 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 O C C H H H H C H H C C C C H H Cs N O O F F F F F F -0.656771 -0.318956 -0.209126 0.137290 0.140251 0.094490 0.129511 -0.225091 0.139843 0.136314 0.015679 0.436224 0.411332 -0.220417 0.167374 0.149061 0.864334 0.214995 -0.206190 -0.201413 -0.164309 -0.164416 -0.175761 -0.170239 -0.161783 -0.162224 -0.00000 -24.70401 -19.16148 -19.16054 -19.02477 -14.54685 -10.40667 -10.40517 -10.24194 -10.22548 -10.17850 -10.16217 -10.16048 -1.30788 -1.30276 -1.23265 -1.21998 -1.21892 -1.21582 -1.21486 -1.05978 -1.04271 -0.95005 -0.83406 -0.77916 -0.74455 -0.70079 -0.68872 -0.63594 -0.60424 -0.59766 -0.58869 -0.58479 -0.58170 -0.57773 -0.56001 -0.53991 -0.52927 -0.52123 -0.52027 -0.52010 -0.51922 -0.48344 -0.47656 -0.47225 -0.46798 -0.46279 -0.46002 -0.43915 -0.43630 -0.42820 -0.42101 -0.41950 -0.41223 -0.40926 -0.40356 -0.39900 -0.38483 -0.37198 -0.35949 -0.34867 -0.33692 -0.32626 -0.31717 -0.30566 -0.29685 -0.21743 -0.21055 -0.07313 -0.03163 -0.00278 -0.00191 -0.00086 0.01604 0.01638 0.01806 0.02821 0.04033 0.04083 0.04767 0.05023 0.06019 0.06893 0.07825 0.08670 0.09477 0.10301 0.11377 0.12119 0.12517 0.13013 0.14052 0.14748 0.15687 0.16120 0.16260 0.16334 0.16918 0.17423 0.17667 0.18680 0.19045 0.19312 0.20018 0.21057 0.22136 0.23754 0.24163 0.24397 0.25002 0.25820 0.26090 0.26655 0.27132 0.27840 0.28288 0.28925 0.30248 0.30797 0.30969 0.32055 0.32742 0.33094 0.34401 0.35590 0.35729 0.38517 0.39044 0.39913 0.40704 0.42043 0.42268 0.42661 0.43754 0.43938 0.44620 0.45422 0.45640 0.46432 0.47364 0.48044 0.48615 0.48979 0.50024 0.50239 0.50636 0.51036 0.51530 0.52801 0.53804 0.54803 0.55159 0.56763 0.57254 0.58857 0.59191 0.59958 0.60429 0.61302 0.62259 0.62761 0.64436 0.65123 0.65992 0.68701 0.70023 0.71405 0.71666 0.72627 0.73448 0.76589 0.77942 0.78562 0.80211 0.82186 0.82976 0.84762 0.87171 0.87840 0.89951 0.91006 0.93937 0.94772 0.95779 1.03100 1.05149 1.09633 1.12416 1.13505 1.14344 1.16363 1.19202 1.22615 1.24045 1.25885 1.28212 1.29458 1.30871 1.32101 1.32597 1.34095 1.36809 1.38675 1.39698 1.41831 1.42244 1.42981 1.45276 1.45746 1.46187 1.47261 1.48871 1.49489 1.51130 1.51912 1.53713 1.55313 1.56839 1.60769 1.62007 1.64519 1.65646 1.67168 1.68700 1.69487 1.71142 1.73388 1.74946 1.75177 1.75940 1.77510 1.78713 1.81104 1.81920 1.84753 1.85905 1.86523 1.88195 1.89982 1.91496 1.92744 1.94020 1.95878 1.97212 1.99706 2.01697 2.02891 2.07951 2.12463 2.14530 2.15061 2.17643 2.18703 2.21465 2.21686 2.23122 2.23921 2.25793 2.26706 2.32560 2.32914 2.34274 2.39222 2.42599 2.43369 2.46069 2.47134 2.50303 2.52330 2.55694 2.56797 2.57831 2.57853 2.58693 2.59990 2.61501 2.62238 2.62753 2.63125 2.64589 2.65819 2.66993 2.67944 2.68268 2.69480 2.72808 2.73935 2.76188 2.77943 2.79767 2.80640 2.81695 2.84425 2.84976 2.87820 2.88680 2.94291 2.94794 2.96217 2.99317 2.99971 3.02413 3.03488 3.03825 3.04402 3.04815 3.06026 3.07693 3.08061 3.09122 3.10664 3.11183 3.12207 3.13170 3.14844 3.15272 3.16275 3.16747 3.18048 3.18751 3.19229 3.19611 3.20773 3.22193 3.23637 3.24246 3.26072 3.27001 3.27846 3.28738 3.30233 3.30704 3.30999 3.31492 3.32122 3.33153 3.33533 3.36628 3.37648 3.37883 3.38686 3.39170 3.40500 3.41135 3.42079 3.42488 3.43827 3.46728 3.46869 3.48822 3.51095 3.52745 3.57350 3.59568 3.63840 3.64787 3.65658 3.67262 3.67579 3.67929 3.69540 3.99769 4.01490 4.05833 4.09328 4.12478 4.14238 4.25850 4.33343 4.35293 4.52139 4.57564 4.60949 4.62755 4.65056 4.69818 19.60124 21.88752 21.89992 21.97204 22.06188 22.11331 22.17029 22.18748 31.60604 43.50321 43.52677 43.91311 56.94975 57.00533 57.01547 57.04354 57.09776 57.13229 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 O C C H H H H C H H C C C C H H Cs N O O F F F F F F -0.630619 -0.329296 -0.200233 0.146555 0.143849 0.129240 0.120413 -0.226141 0.142699 0.130135 0.027184 0.424497 0.411743 -0.200936 0.173989 0.151396 0.870954 0.193074 -0.205830 -0.204371 -0.190415 -0.167198 -0.173189 -0.172468 -0.169931 -0.195101 -0.00000 -4.43574554e-01 1.24302333e+00 5.66895169e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1275 3.1595 14.4090 14.7944 -144.9238 -120.2351 -154.7833 1.9506 -0.0656 -7.8917 -4.9431 19.7456 -14.8025 1.9506 -0.0656 -7.8917 407.2350 39.1633 1371.5201 152.5652 36.9804 488.4174 -31.7156 90.8563 329.0156 -40.6305 -5050.9577 -910.9145 -13380.3503 3.1160 421.2568 -42.1189 -191.3507 1504.2154 -761.4960 -946.5293 -3209.2948 -1805.2531 -167.2665 25.7603 239.7542 0 -1171.6429439 9.511E-9 5.386E-6 -3.6750762,14.6803925,-11.0053164,1.4502018,-0.0487376,-5.867257 C01 [X(C7H8Cs1F6N1O3)] -0.4435746 1.2430233 5.6689517 0.000002159 -0.000008307 0.000000462 0.000000182 -0.000002992 -0.000005383 0.000001526 0.000001559 0.000001096 -0.000002337 0.000007429 -0.000002070 -0.000005462 0.000001063 -0.000006102 0.000001483 -0.000005863 0.000002807 0.000003867 0.000002650 0.000004743 -0.000001501 0.000001643 -0.000002265 -0.000002646 0.000006801 -0.000002892 -0.000004104 -0.000002013 -0.000005684 -0.000000691 0.000001413 -0.000000961 0.000006446 -0.000006026 0.000003487 0.000011259 0.000005765 0.000010531 0.000001591 -0.000000614 0.000001922 0.000003240 0.000002838 0.000006340 0.000002520 -0.000006117 0.000002858 0.000002139 -0.000017608 0.000004019 -0.000000033 -0.000003271 -0.000001337 -0.000002801 -0.000004243 -0.000003649 -0.000001373 0.000007812 -0.000000490 0.000005376 0.000002754 0.000005614 -0.000009862 0.000008547 -0.000010721 0.000002799 -0.000004565 0.000010218 -0.000010933 0.000003720 -0.000011166 0.000000988 0.000009862 0.000001283 -0.000003834 -0.000002235 -0.000002658 392.9756691999999 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1,19,20;17/E:(6,7)(8,9,10,11,12,13)(16,17);/CRV:15-1,16.1,17.1;/rA:26nOCCHHHHCHHCCCCHHCsNO1O1FFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.2292,-.059,-1.2339;-1.3787,-.688,-3.5952;-.226,.2154,-4.0364;-2.1144,-.7904,-4.3977;-.9753,-1.6831,-3.3981;.366,.471,-3.1546;-.6088,1.1516,-4.45;.6581,-.4699,-5.0829;.0646,-.7627,-5.9519;1.094,-1.3803,-4.6608;-2.0612,-.2473,-2.2561;-3.0852,-1.3949,-1.8909;-2.8971,1.0667,-2.5076;1.7813,.4569,-5.5384;1.3914,1.3352,-6.0521;2.4306,.7538,-4.7193;-1.6659,.3688,1.4729;2.6718,-.2374,-6.5409;3.8164,-.5098,-6.2014;2.1894,-.5027,-7.6339;-3.6464,1.4133,-1.4227;-4.084,-1.5952,-2.7848;-2.0791,2.1179,-2.7341;-2.4457,-2.5787,-1.7593;-3.7542,1.017,-3.558;-3.6915,-1.1743,-.6883;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,19,20,1/E:(6,7)(9,10,11,12,13,14)(16,17)/CRV:16.1,17.1 Gaussian 16 GINC-G2NODEN9 G1JESUS Title EM64L-G16RevB.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 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 0 392.9756691999999 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1,19,20;17/E:(6,7)(8,9,10,11,12,13)(16,17);/CRV:15-1,16.1,17.1;/rA:26nOCCHHHHCHHCCCCHHCsNO1O1FFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.2292,-.059,-1.2339;-1.3787,-.688,-3.5952;-.226,.2154,-4.0364;-2.1144,-.7904,-4.3977;-.9753,-1.6831,-3.3981;.366,.471,-3.1546;-.6088,1.1516,-4.45;.6581,-.4699,-5.0829;.0646,-.7627,-5.9519;1.094,-1.3803,-4.6608;-2.0612,-.2473,-2.2561;-3.0852,-1.3949,-1.8909;-2.8971,1.0667,-2.5076;1.7813,.4569,-5.5384;1.3914,1.3352,-6.0521;2.4306,.7538,-4.7193;-1.6659,.3688,1.4729;2.6718,-.2374,-6.5409;3.8164,-.5098,-6.2014;2.1894,-.5027,-7.6339;-3.6464,1.4133,-1.4227;-4.084,-1.5952,-2.7848;-2.0791,2.1179,-2.7341;-2.4457,-2.5787,-1.7593;-3.7542,1.017,-3.558;-3.6915,-1.1743,-.6883;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,19,20,1/E:(6,7)(9,10,11,12,13,14)(16,17)/CRV:16.1,17.1 Title Redundant internal coordinates found in file. (old form). 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 16 12 12 1 1 1 1 12 1 1 12 12 12 12 1 1 133 14 16 16 19 19 19 19 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 15.9949146 15.9949146 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 0 1 1 0 2 0 0 1 1 1 1 1 1 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 0.0000000 4.5500000 5.6000000 5.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/3191760.1.iqtc04.q/Gau-17896.chk" Berny optimization. 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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 14 14 14 18 18 11 17 3 4 5 11 6 7 8 9 10 14 12 13 22 24 26 21 23 25 15 16 18 19 20 1.3313 2.7751 1.5295 1.0935 1.0917 1.5662 1.0924 1.0927 1.5318 1.0923 1.094 1.5258 1.5808 1.5776 1.3553 1.3519 1.3648 1.3633 1.3511 1.3566 1.0897 1.0866 1.51 1.2246 1.2238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 22 22 24 11 11 11 21 21 23 8 8 8 15 15 16 14 14 19 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 4 5 11 5 11 11 6 7 8 7 8 8 9 10 14 10 14 14 2 12 13 12 13 13 22 24 26 24 26 26 21 23 25 23 25 25 15 16 18 16 18 18 19 20 20 110.5257 108.178 114.1333 107.1997 111.1417 105.2537 108.288 110.5609 111.581 107.1518 110.077 109.0818 110.4742 109.7983 110.9214 107.4805 108.9805 109.1079 115.084 109.2768 109.6156 105.9949 109.2023 107.3521 115.6186 110.5935 111.9627 106.4633 106.1216 105.4189 112.0947 110.7348 115.3252 105.5649 106.1498 106.3307 111.5311 112.3851 110.6758 110.4203 105.5841 105.8814 118.0007 117.394 124.5991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 11 11 1 1 17 17 6 6 -1 -2 224.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 157.2787 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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 14 9 10 14 9 10 14 15 16 18 15 16 18 15 16 18 22 24 26 22 24 26 22 24 26 21 23 25 21 23 25 21 23 25 19 20 19 20 19 20 167.7276 50.6185 -70.9723 -75.1901 167.7008 46.1101 41.5886 -75.5205 162.8887 -52.2222 -173.1107 71.5253 -178.0383 61.0732 -54.2908 66.2353 -54.6532 -170.0172 57.5893 -60.7823 178.5478 177.8444 59.4728 -61.1971 -64.8541 176.7743 56.1044 -64.3486 60.2722 178.4203 57.4876 -177.8916 -59.7435 174.5737 -60.8055 57.3426 173.1683 -65.772 51.4716 -62.2578 58.8019 176.0455 54.3597 175.4194 -67.337 -60.5029 57.0994 177.8812 172.5766 -69.8211 50.9607 58.0873 175.6896 -63.5287 -111.6208 67.5188 127.5489 -53.3115 10.4231 -170.4373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00034 0.00072 0.00202 0.00219 0.00315 0.00371 0.00687 0.00754 0.01600 0.03326 0.03608 0.03813 0.03867 0.03920 0.04083 0.04187 0.04731 0.04978 0.05709 0.06855 0.06938 0.07019 0.07143 0.07417 0.07484 0.08383 0.08761 0.09609 0.10089 0.10458 0.11244 0.11501 0.12749 0.13621 0.14804 0.15936 0.16734 0.18058 0.19989 0.20411 0.21240 0.22538 0.22647 0.23275 0.23617 0.24403 0.25870 0.27249 0.27648 0.28231 0.29289 0.29802 0.30205 0.30385 0.31067 0.32342 0.32802 0.32959 0.33062 0.33478 0.33833 0.34143 0.34338 0.34815 0.35145 0.36765 0.37008 0.48769 0.51079 0.51995 0.55524 0.76383 Angle between quadratic step and forces= 82.67 degrees. 1 2 0.00023911 0.00000004 0.00000003 0.00000000 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 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 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 2.51581 5.24409 2.89040 2.06651 2.06304 2.95971 2.06439 2.06500 2.89468 2.06420 2.06736 2.88325 2.98723 2.98116 2.56110 2.55469 2.57904 2.57634 2.55319 2.56359 2.05918 2.05338 2.85346 2.31409 2.31269 1.92904 1.88806 1.99200 1.87099 1.93979 1.83702 1.88998 1.92965 1.94746 1.87015 1.92121 1.90384 1.92814 1.91634 1.93594 1.87589 1.90207 1.90429 2.00860 1.90724 1.91315 1.84996 1.90594 1.87365 2.01792 1.93022 1.95412 1.85813 1.85217 1.83991 1.95642 1.93269 2.01280 1.84246 1.85266 1.85582 1.94659 1.96149 1.93166 1.92720 1.84279 1.84798 2.05950 2.04891 2.17466 3.91098 2.74503 2.92740 0.88346 -1.23870 -1.31231 2.92693 0.80477 0.72586 -1.31808 2.84294 -0.91145 -3.02135 1.24835 -3.10735 1.06593 -0.94755 1.15602 -0.95388 -2.96736 1.00512 -1.06085 3.11625 3.10397 1.03800 -1.06809 -1.13192 3.08529 0.97921 -1.12309 1.05195 3.11402 1.00335 -3.10479 -1.04272 3.04689 -1.06126 1.00082 3.02236 -1.14794 0.89835 -1.08660 1.02629 3.07257 0.94876 3.06165 -1.17525 -1.05597 0.99657 3.10461 3.01203 -1.21861 0.88943 1.01381 3.06636 -1.10878 -1.94815 1.17843 2.22615 -0.93046 0.18192 -2.97469 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 -0.00000 -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 -0.00000 -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 -0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00025 0.00010 0.00009 0.00011 0.00012 0.00012 0.00013 0.00011 0.00010 0.00011 -0.00025 -0.00026 -0.00024 -0.00024 -0.00025 -0.00024 -0.00025 -0.00026 -0.00025 0.00013 0.00012 0.00011 0.00013 0.00012 0.00012 0.00013 0.00012 0.00012 0.00014 0.00014 0.00014 0.00012 0.00012 0.00011 0.00013 0.00013 0.00012 -0.00023 -0.00023 -0.00020 -0.00024 -0.00023 -0.00021 -0.00024 -0.00024 -0.00021 -0.00022 -0.00021 -0.00022 -0.00022 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 0.00043 0.00041 0.00045 0.00043 0.00041 0.00040 0.00000 0.00012 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00025 0.00010 0.00009 0.00011 0.00012 0.00012 0.00013 0.00011 0.00010 0.00011 -0.00025 -0.00026 -0.00024 -0.00024 -0.00025 -0.00024 -0.00025 -0.00026 -0.00025 0.00013 0.00012 0.00011 0.00013 0.00012 0.00012 0.00013 0.00012 0.00012 0.00014 0.00014 0.00014 0.00012 0.00012 0.00011 0.00013 0.00013 0.00012 -0.00023 -0.00023 -0.00020 -0.00024 -0.00023 -0.00021 -0.00024 -0.00024 -0.00021 -0.00022 -0.00021 -0.00022 -0.00022 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 0.00043 0.00041 0.00045 0.00043 0.00041 0.00040 2.51581 5.24421 2.89040 2.06651 2.06303 2.95972 2.06439 2.06500 2.89468 2.06420 2.06736 2.88326 2.98724 2.98117 2.56113 2.55466 2.57904 2.57635 2.55317 2.56361 2.05917 2.05339 2.85346 2.31409 2.31269 1.92903 1.88807 1.99200 1.87100 1.93979 1.83701 1.88998 1.92965 1.94746 1.87016 1.92121 1.90382 1.92813 1.91635 1.93594 1.87590 1.90207 1.90429 2.00859 1.90725 1.91316 1.84995 1.90595 1.87364 2.01789 1.93025 1.95412 1.85814 1.85216 1.83991 1.95643 1.93269 2.01280 1.84245 1.85266 1.85582 1.94657 1.96148 1.93164 1.92721 1.84281 1.84799 2.05951 2.04891 2.17467 3.91100 2.74478 2.92750 0.88355 -1.23859 -1.31219 2.92705 0.80491 0.72596 -1.31798 2.84306 -0.91170 -3.02161 1.24811 -3.10760 1.06568 -0.94779 1.15577 -0.95414 -2.96761 1.00525 -1.06073 3.11636 3.10410 1.03812 -1.06797 -1.13178 3.08542 0.97933 -1.12296 1.05209 3.11416 1.00347 -3.10467 -1.04261 3.04701 -1.06113 1.00094 3.02212 -1.14817 0.89815 -1.08684 1.02605 3.07237 0.94851 3.06141 -1.17546 -1.05620 0.99636 3.10439 3.01181 -1.21882 0.88921 1.01360 3.06616 -1.10899 -1.94772 1.17884 2.22659 -0.93003 0.18233 -2.97429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001146 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.926867e-09 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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 14 14 14 18 18 11 17 3 4 5 11 6 7 8 9 10 14 12 13 22 24 26 21 23 25 15 16 18 19 20 1.3313 2.7751 1.5295 1.0935 1.0917 1.5662 1.0924 1.0927 1.5318 1.0923 1.094 1.5258 1.5808 1.5776 1.3553 1.3519 1.3648 1.3633 1.3511 1.3566 1.0897 1.0866 1.51 1.2246 1.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 22 22 24 11 11 11 21 21 23 8 8 8 15 15 16 14 14 19 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 4 5 11 5 11 11 6 7 8 7 8 8 9 10 14 10 14 14 2 12 13 12 13 13 22 24 26 24 26 26 21 23 25 23 25 25 15 16 18 16 18 18 19 20 20 110.5257 108.178 114.1333 107.1997 111.1417 105.2537 108.288 110.5609 111.581 107.1518 110.077 109.0818 110.4742 109.7983 110.9214 107.4805 108.9805 109.1079 115.084 109.2768 109.6156 105.9949 109.2023 107.3521 115.6186 110.5935 111.9627 106.4633 106.1216 105.4189 112.0947 110.7348 115.3252 105.5649 106.1498 106.3307 111.5311 112.3851 110.6758 110.4203 105.5841 105.8814 118.0007 117.394 124.5991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 11 1 17 6 -1 224.0824 -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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 15 15 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 14 9 10 14 9 10 14 15 16 18 15 16 18 15 16 18 22 24 26 22 24 26 22 24 26 21 23 25 21 23 25 21 23 25 19 20 19 20 19 167.7276 50.6185 -70.9723 -75.1901 167.7008 46.1101 41.5886 -75.5205 162.8887 -52.2222 -173.1107 71.5253 -178.0383 61.0732 -54.2908 66.2353 -54.6532 -170.0172 57.5893 -60.7823 178.5478 177.8444 59.4728 -61.1971 -64.8541 176.7743 56.1044 -64.3486 60.2722 178.4203 57.4876 -177.8916 -59.7435 174.5737 -60.8055 57.3426 173.1683 -65.772 51.4716 -62.2578 58.8019 176.0455 54.3597 175.4194 -67.337 -60.5029 57.0994 177.8812 172.5766 -69.8211 50.9607 58.0873 175.6896 -63.5287 -111.6208 67.5188 127.5489 -53.3115 10.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 2.448133 0.000000 2.989247 1.529536 0.000000 3.365718 1.093550 2.169854 0.000000 2.717641 1.091713 2.138500 1.758902 0.000000 2.552440 2.140449 1.092429 3.047817 2.549258 0.000000 3.491961 2.169695 1.092748 2.457847 3.045725 1.758290 0.000000 4.306401 2.531685 1.531798 2.873860 2.641659 2.165339 2.152891 0.000000 4.942483 2.764565 2.170284 2.676619 2.906976 3.072045 2.524587 1.092329 0.000000 4.345862 2.780131 2.162972 3.272772 2.442997 2.495141 3.058489 1.093998 1.762931 0.000000 1.331310 1.566210 2.598347 2.210055 2.131795 2.686032 2.979886 3.928688 4.294563 4.125671 0.000000 2.379237 2.513226 3.920596 2.755340 2.608870 4.121855 4.377916 5.005641 5.178065 5.013798 1.580776 0.000000 2.381431 2.562621 3.193187 2.762947 3.470931 3.379558 3.002715 4.651065 4.897044 5.152906 1.577562 2.544613 0.000000 5.278027 3.882299 2.518621 4.246552 4.093792 2.772242 2.716559 1.525753 2.145979 2.148850 5.102318 6.357324 5.607527 0.000000 5.659172 4.219394 2.816559 4.421085 4.664260 3.192713 2.569277 2.176154 2.484272 3.065607 5.369756 6.693936 5.570137 1.089669 0.000000 5.118876 4.225318 2.795332 4.810953 4.391399 2.605871 3.077151 2.184349 3.068705 2.518767 5.219741 6.560545 5.776996 1.086604 1.787266 0.000000 2.775052 5.185078 5.696466 6.000807 5.330488 5.055072 6.067262 7.005928 7.707330 6.949771 3.800206 4.054698 4.224637 7.813419 8.179675 7.434618 0.000000 6.588895 5.028616 3.856788 5.273233 5.026805 4.157524 4.130804 2.496973 2.724048 2.707451 6.384396 7.490334 6.998597 1.509986 2.086027 2.087761 9.132607 0.000000 7.094859 5.814918 4.642650 6.205366 5.674116 4.706337 5.040850 3.350741 3.768590 3.246924 7.083776 8.185076 7.823045 2.348583 3.050762 2.390332 9.472211 1.224566 0.000000 7.269322 5.392302 4.392222 5.392436 5.417641 4.933175 4.550112 2.975500 2.722409 3.287733 6.859519 7.848507 7.390104 2.340579 2.552770 3.183009 9.927584 1.223822 2.167778 0.000000 2.836592 3.778557 4.468291 4.006762 4.541431 4.470731 4.296538 5.955865 6.246602 6.384429 2.442410 2.901747 1.363342 6.878481 6.842295 6.944990 3.660342 8.297028 9.067962 8.735356 0.000000 3.593727 2.966244 4.441760 2.669969 3.169856 4.920300 4.732367 5.388459 5.285347 5.511595 2.487622 1.355275 2.927702 6.796710 7.017353 7.190332 5.275683 7.848155 8.675724 8.003971 3.331355 0.000000 2.777053 3.017475 2.957987 3.350726 4.013365 2.977934 2.457645 4.439164 4.821578 5.100819 2.413169 3.750075 1.351092 5.052313 4.864801 5.112698 4.574855 6.527683 7.326969 7.006832 2.161638 4.220157 0.000000 2.846831 2.843197 4.233116 3.204539 2.376941 4.376496 4.952712 5.012670 5.213208 4.731248 2.414494 1.351885 3.748647 6.431462 6.962064 6.606494 4.443317 7.384747 7.951517 7.765641 4.182202 2.168604 4.810696 0.000000 3.596460 2.924284 3.649609 2.580893 3.877955 4.175795 3.272209 4.899484 4.845774 5.519817 2.481922 3.007330 1.356595 5.905704 5.727054 6.298406 5.485529 7.194802 8.162911 7.365397 2.174380 2.744190 2.167150 4.228069 0.000000 2.757572 3.746386 5.015038 4.049010 3.870331 5.025281 5.391039 6.223136 6.479435 6.222878 2.444418 1.364767 2.993824 7.492342 7.804083 7.579354 3.339901 8.696100 9.338308 9.125633 2.690163 2.174065 4.198061 2.161310 3.611219 0.000000 0.3791741 0.1164784 0.1040746 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1171.64294388288 -1171.64294388 1 1.152577477276e+03 -5.790180922849e+03 1.952963075915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073388487 LenY= 1073214157 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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. Defaulting to unpruned grid for atomic number 55. 8484 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 1073741824 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.90D-12 1.23D-08 XBig12= 9.80D+01 4.33D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.90D-12 1.23D-08 XBig12= 4.94D+01 2.98D+00. 78 vectors produced by pass 2 Test12= 2.90D-12 1.23D-08 XBig12= 3.41D-01 7.62D-02. 78 vectors produced by pass 3 Test12= 2.90D-12 1.23D-08 XBig12= 2.69D-03 5.31D-03. 78 vectors produced by pass 4 Test12= 2.90D-12 1.23D-08 XBig12= 7.16D-06 2.64D-04. 44 vectors produced by pass 5 Test12= 2.90D-12 1.23D-08 XBig12= 9.83D-09 1.22D-05. 3 vectors produced by pass 6 Test12= 2.90D-12 1.23D-08 XBig12= 1.29D-11 3.74D-07. 2 vectors produced by pass 7 Test12= 2.90D-12 1.23D-08 XBig12= 1.85D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 439 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.310 -0.844 118.588 -8.609 5.455 158.801 188.279 -2.413 150.858 17.837 6.037 193.250 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT12967.500S Thu Jun 20 13:03:58 2024 -24.70401 -19.16148 -19.16054 -19.02477 -14.54685 -10.40667 -10.40517 -10.24194 -10.22548 -10.17850 -10.16217 -10.16048 -1.30788 -1.30276 -1.23265 -1.21998 -1.21892 -1.21582 -1.21486 -1.05978 -1.04271 -0.95005 -0.83406 -0.77916 -0.74455 -0.70079 -0.68872 -0.63594 -0.60424 -0.59766 -0.58869 -0.58479 -0.58170 -0.57773 -0.56001 -0.53991 -0.52927 -0.52123 -0.52027 -0.52010 -0.51922 -0.48344 -0.47656 -0.47225 -0.46798 -0.46279 -0.46002 -0.43915 -0.43630 -0.42820 -0.42101 -0.41950 -0.41223 -0.40926 -0.40356 -0.39900 -0.38483 -0.37198 -0.35949 -0.34867 -0.33692 -0.32626 -0.31717 -0.30566 -0.29685 -0.21743 -0.21055 -0.07313 -0.03163 -0.00278 -0.00191 -0.00086 0.01604 0.01638 0.01806 0.02821 0.04033 0.04083 0.04767 0.05023 0.06019 0.06893 0.07825 0.08670 0.09477 0.10301 0.11377 0.12119 0.12517 0.13013 0.14052 0.14748 0.15687 0.16120 0.16260 0.16334 0.16918 0.17423 0.17667 0.18680 0.19045 0.19312 0.20018 0.21057 0.22136 0.23754 0.24163 0.24397 0.25002 0.25820 0.26090 0.26655 0.27132 0.27840 0.28288 0.28925 0.30248 0.30797 0.30969 0.32055 0.32742 0.33094 0.34401 0.35590 0.35729 0.38517 0.39044 0.39913 0.40704 0.42043 0.42268 0.42661 0.43754 0.43938 0.44620 0.45422 0.45640 0.46432 0.47364 0.48044 0.48615 0.48979 0.50024 0.50239 0.50636 0.51036 0.51530 0.52801 0.53804 0.54803 0.55159 0.56763 0.57254 0.58857 0.59191 0.59958 0.60429 0.61302 0.62259 0.62761 0.64436 0.65123 0.65992 0.68701 0.70023 0.71405 0.71666 0.72627 0.73448 0.76589 0.77942 0.78562 0.80211 0.82186 0.82976 0.84762 0.87171 0.87840 0.89951 0.91006 0.93937 0.94772 0.95779 1.03100 1.05149 1.09633 1.12416 1.13505 1.14344 1.16363 1.19202 1.22615 1.24045 1.25885 1.28212 1.29458 1.30871 1.32101 1.32597 1.34095 1.36809 1.38675 1.39698 1.41831 1.42244 1.42981 1.45276 1.45746 1.46187 1.47261 1.48871 1.49489 1.51130 1.51912 1.53713 1.55313 1.56839 1.60769 1.62007 1.64519 1.65646 1.67168 1.68700 1.69487 1.71142 1.73388 1.74946 1.75177 1.75940 1.77510 1.78713 1.81104 1.81920 1.84753 1.85905 1.86523 1.88195 1.89982 1.91496 1.92744 1.94020 1.95878 1.97212 1.99706 2.01697 2.02891 2.07951 2.12463 2.14530 2.15061 2.17643 2.18703 2.21465 2.21686 2.23122 2.23921 2.25793 2.26706 2.32560 2.32914 2.34274 2.39222 2.42599 2.43369 2.46069 2.47134 2.50303 2.52330 2.55694 2.56797 2.57831 2.57853 2.58693 2.59990 2.61501 2.62238 2.62753 2.63125 2.64589 2.65819 2.66993 2.67944 2.68268 2.69480 2.72808 2.73935 2.76188 2.77943 2.79767 2.80640 2.81695 2.84425 2.84976 2.87820 2.88680 2.94291 2.94794 2.96217 2.99317 2.99971 3.02413 3.03488 3.03825 3.04402 3.04815 3.06026 3.07693 3.08061 3.09122 3.10664 3.11183 3.12207 3.13170 3.14844 3.15272 3.16275 3.16747 3.18048 3.18751 3.19229 3.19611 3.20772 3.22193 3.23637 3.24246 3.26072 3.27001 3.27846 3.28738 3.30233 3.30704 3.30999 3.31492 3.32122 3.33153 3.33533 3.36628 3.37648 3.37883 3.38686 3.39170 3.40500 3.41135 3.42079 3.42488 3.43827 3.46728 3.46869 3.48822 3.51095 3.52745 3.57350 3.59568 3.63840 3.64787 3.65658 3.67262 3.67579 3.67929 3.69540 3.99769 4.01490 4.05833 4.09328 4.12478 4.14238 4.25850 4.33343 4.35293 4.52139 4.57564 4.60949 4.62755 4.65056 4.69818 19.60124 21.88752 21.89992 21.97204 22.06188 22.11331 22.17029 22.18748 31.60604 43.50321 43.52677 43.91311 56.94975 57.00533 57.01547 57.04354 57.09776 57.13229 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 O C C H H H H C H H C C C C H H Cs N O O F F F F F F -0.630620 -0.329297 -0.200233 0.146555 0.143849 0.129240 0.120413 -0.226141 0.142700 0.130136 0.027185 0.424498 0.411744 -0.200937 0.173989 0.151397 0.870954 0.193069 -0.205828 -0.204369 -0.190415 -0.167198 -0.173189 -0.172468 -0.169932 -0.195101 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 12 13 14 17 18 19 20 21 22 23 24 25 26 O C C C C C C C Cs N O O F F F F F F -0.630620 -0.038893 0.049420 0.046694 0.027185 0.424498 0.411744 0.124449 0.870954 0.193069 -0.205828 -0.204369 -0.190415 -0.167198 -0.173189 -0.172468 -0.169932 -0.195101 -0.00000 -4.43571984e-01 1.24302124e+00 5.66895178e+00 1.47309600e+02 -8.43638607e-01 1.18587666e+02 -8.60920057e+00 5.45533342e+00 1.58800840e+02 -7.1833 -4.2963 -0.0007 -0.0003 0.0001 6.6851 14.0404 17.1622 21.3986 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6296 17.1315 21.2270 33.1687 42.7298 53.5458 58.7609 82.6024 93.6052 122.4141 130.5140 155.3458 178.3603 191.5196 240.1310 271.3235 296.6038 309.4891 325.3720 341.6872 372.6729 397.4382 471.4127 485.2679 517.8965 528.9237 551.5841 599.3285 645.7942 675.5840 708.1364 738.2783 752.3889 759.4937 803.4042 893.4797 918.0820 930.7061 985.6476 1030.2448 1049.1346 1061.7083 1080.1327 1093.3716 1121.8180 1125.6568 1153.8275 1184.5520 1212.2925 1224.9305 1246.0693 1277.3067 1295.1021 1329.4820 1347.4173 1351.6348 1374.7866 1402.8446 1417.9847 1478.8292 1482.6947 1496.0101 1514.2512 1580.1405 3034.1303 3040.7016 3047.7639 3070.8846 3084.6815 3091.4159 3099.8211 3162.8384 13.3574 12.4862 18.0946 11.0725 9.5898 9.1220 5.4986 13.5540 3.3079 2.6048 5.0128 6.1786 5.4949 11.0139 6.0980 13.8935 10.8362 12.4657 6.7727 12.9156 5.6637 5.0955 6.6193 3.8712 16.1143 12.6423 16.4483 8.4254 5.4482 5.1599 13.6729 7.9213 1.5202 2.9215 1.3580 3.7889 4.3604 3.1016 2.7231 3.6699 3.2944 5.4562 12.7390 5.4467 2.4085 11.9611 7.8012 1.5114 5.3799 6.5377 3.5193 1.3460 1.3560 1.1288 1.3034 1.2048 1.7963 1.5791 3.2322 1.0852 1.0789 1.0870 1.0997 8.4683 1.0600 1.0590 1.0612 1.1006 1.1012 1.0611 1.1043 1.1088 0.0015 0.0022 0.0048 0.0072 0.0103 0.0154 0.0112 0.0545 0.0171 0.0230 0.0503 0.0878 0.1030 0.2380 0.2072 0.6026 0.5617 0.7035 0.4224 0.8884 0.4635 0.4742 0.8667 0.5371 2.5465 2.0838 2.9485 1.7831 1.3387 1.3876 4.0397 2.5438 0.5070 0.9929 0.5164 1.7821 2.1654 1.5829 1.5587 2.2950 2.1364 3.6237 8.7567 3.8364 1.7858 8.9296 6.1192 1.2495 4.6584 5.7796 3.2195 1.2939 1.3401 1.1755 1.3942 1.2968 2.0003 1.8309 3.8290 1.3983 1.3974 1.4334 1.4857 12.4577 5.7494 5.7688 5.8079 6.1152 6.1733 5.9746 6.2520 6.5350 0.8991 1.6842 3.7303 3.3701 4.8690 3.9002 3.1539 4.5903 3.9187 2.0762 5.8933 6.5978 13.0031 8.0084 4.7469 3.9971 3.7825 0.8960 3.6431 1.9615 29.1832 8.7715 1.7252 1.5283 6.1713 2.6583 0.8345 1.3937 48.4446 3.2064 26.5418 0.9232 5.0094 6.3049 0.4016 83.0767 39.7277 52.2857 127.4343 36.6372 15.8419 50.0263 7.4092 14.0524 196.6429 627.3079 236.7100 71.9736 186.2044 175.7403 133.3524 19.2765 37.0618 0.7673 2.7451 32.3131 43.5610 12.4500 81.0673 8.8033 6.2942 0.3898 14.5807 373.8552 2.3026 7.7668 54.0798 0.3849 2.8170 6.9437 50.2276 5.1419 0.05 -0.06 0.04 0.08 -0.04 0.03 0.10 -0.05 0.06 0.09 -0.01 0.02 0.06 -0.05 0.02 0.14 -0.14 0.06 0.12 -0.01 0.14 0.04 -0.01 -0.02 -0.00 0.11 -0.03 -0.00 -0.07 -0.12 0.07 -0.05 0.03 0.05 -0.04 0.01 0.07 -0.04 0.03 0.08 -0.02 0.04 0.10 0.07 0.19 0.15 -0.20 0.04 -0.08 0.05 0.02 -0.05 0.03 -0.12 -0.18 -0.47 -0.10 -0.04 0.55 -0.25 0.05 -0.05 0.02 0.06 -0.03 -0.01 0.08 -0.04 0.06 0.04 -0.05 0.01 0.10 -0.02 0.01 0.04 -0.05 0.00 -0.08 0.09 -0.08 -0.12 0.09 -0.08 -0.05 0.04 0.01 -0.12 0.19 -0.09 -0.19 0.05 -0.14 -0.08 -0.03 0.05 0.02 0.08 0.03 -0.04 0.04 0.02 -0.01 0.16 -0.05 -0.16 -0.03 -0.02 -0.10 0.06 -0.05 -0.03 0.01 -0.01 -0.16 0.02 -0.02 0.07 -0.02 0.17 0.19 0.06 0.22 0.05 -0.16 0.24 0.11 -0.03 -0.04 0.07 -0.03 0.17 -0.03 -0.30 0.27 0.15 0.23 0.07 -0.05 0.06 0.04 0.00 -0.11 -0.03 -0.22 0.03 -0.17 0.05 0.06 0.07 -0.28 -0.06 0.07 -0.08 0.04 -0.04 -0.07 -0.28 0.01 -0.09 -0.12 -0.03 -0.10 -0.08 0.01 -0.09 -0.09 -0.03 -0.08 -0.12 -0.06 -0.12 -0.09 0.04 -0.11 -0.08 0.03 -0.05 -0.03 0.02 -0.00 0.00 -0.02 -0.05 -0.04 0.00 -0.08 -0.17 -0.01 -0.16 -0.11 -0.08 0.01 -0.09 0.07 -0.04 0.02 0.12 -0.04 0.03 0.14 -0.10 -0.00 0.17 0.11 0.12 -0.06 0.03 0.09 0.14 0.01 0.08 0.20 0.11 0.15 0.09 -0.08 -0.19 0.04 -0.25 0.11 -0.03 0.08 -0.11 0.28 -0.27 -0.20 -0.29 0.10 0.08 -0.01 -0.04 -0.21 -0.00 0.10 -0.11 -0.04 -0.07 0.11 -0.10 0.03 0.04 0.00 -0.11 0.32 -0.09 -0.18 0.03 -0.27 0.06 -0.13 0.03 0.14 0.12 0.10 -0.04 0.04 -0.07 -0.07 0.19 -0.10 -0.14 -0.05 -0.15 0.03 -0.02 -0.01 0.06 -0.06 -0.05 0.02 0.01 0.18 0.07 -0.04 0.02 0.17 0.03 0.07 0.08 -0.16 0.06 -0.07 0.04 -0.06 0.03 -0.06 0.00 0.07 0.02 -0.06 -0.03 -0.14 0.05 0.24 0.01 0.33 0.08 -0.06 -0.07 0.01 -0.01 0.05 0.10 -0.04 -0.08 -0.19 0.07 0.35 0.04 -0.11 -0.05 0.11 0.08 -0.06 -0.02 0.04 -0.04 -0.11 0.10 -0.16 -0.07 -0.05 0.02 0.07 0.08 -0.02 -0.12 0.24 -0.19 -0.20 0.03 -0.24 -0.07 0.06 -0.09 -0.04 -0.04 -0.07 -0.03 0.12 -0.00 0.05 0.04 -0.01 0.09 0.03 0.07 0.00 0.02 0.02 -0.10 0.07 -0.15 -0.11 -0.03 -0.32 -0.18 0.23 -0.15 -0.05 -0.03 -0.04 0.01 -0.05 0.03 -0.08 -0.16 0.25 0.17 -0.07 -0.04 -0.05 -0.06 0.01 -0.06 0.12 0.23 -0.03 0.06 0.09 0.09 0.01 -0.12 0.04 0.03 -0.01 0.29 -0.05 0.19 0.06 -0.09 -0.03 -0.05 -0.15 0.00 -0.09 -0.14 -0.09 -0.08 -0.22 0.04 -0.02 -0.13 0.06 -0.12 -0.01 -0.11 -0.15 -0.20 -0.18 -0.01 -0.13 -0.02 0.04 -0.28 -0.01 0.12 -0.03 0.05 0.01 -0.07 0.01 -0.05 0.02 0.08 0.10 -0.02 -0.00 -0.15 0.03 -0.06 -0.29 -0.07 -0.12 -0.23 0.19 -0.06 -0.02 -0.02 -0.04 0.01 0.13 0.01 -0.02 0.16 0.14 0.16 0.17 -0.06 0.25 0.13 0.05 -0.05 -0.01 0.09 0.15 -0.10 -0.17 -0.11 -0.00 0.20 -0.02 -0.03 0.09 -0.06 0.15 0.06 0.03 0.04 -0.04 -0.04 -0.02 -0.02 0.03 -0.08 0.04 -0.04 0.05 -0.02 -0.10 -0.06 -0.04 0.03 -0.18 0.07 0.10 -0.02 0.11 -0.00 -0.05 -0.01 0.02 0.16 -0.09 -0.14 -0.17 -0.12 -0.01 0.01 -0.01 -0.00 0.03 0.07 -0.02 -0.00 -0.03 0.14 -0.12 0.21 0.27 0.06 0.43 0.19 -0.41 0.27 -0.01 -0.02 -0.04 0.05 0.02 0.02 0.12 0.09 -0.18 -0.09 0.09 0.07 -0.02 0.01 -0.03 -0.11 0.08 0.19 -0.03 0.00 -0.05 -0.03 0.00 -0.01 -0.02 -0.03 -0.02 0.14 0.03 0.15 0.06 -0.01 -0.00 -0.06 -0.01 0.02 -0.07 -0.01 0.01 -0.09 0.02 0.04 -0.07 -0.02 -0.01 -0.02 -0.09 -0.01 -0.07 0.04 0.10 -0.15 0.05 -0.09 -0.17 0.25 -0.14 -0.27 -0.07 -0.22 0.01 0.00 0.04 0.03 0.02 0.10 0.03 0.02 0.09 -0.02 -0.03 0.09 0.11 0.08 0.17 -0.04 -0.19 0.16 -0.00 -0.02 -0.14 -0.04 -0.01 0.07 -0.02 0.01 0.04 -0.05 -0.01 0.08 -0.16 -0.10 -0.00 0.16 -0.17 -0.00 0.06 0.06 0.36 0.09 0.08 0.37 0.21 0.14 -0.07 -0.14 0.15 -0.00 -0.01 0.01 0.03 0.04 0.02 0.05 0.03 0.04 0.09 0.07 -0.00 0.02 0.05 0.03 0.07 -0.08 0.18 0.12 0.02 -0.03 -0.06 0.17 -0.03 0.26 0.22 -0.35 0.33 0.34 0.15 0.48 -0.00 0.01 0.02 0.00 0.00 0.01 -0.00 0.01 0.02 -0.01 0.06 0.01 -0.19 -0.07 -0.07 0.05 0.27 -0.10 0.00 -0.01 -0.07 -0.05 0.01 0.01 -0.06 -0.04 -0.01 -0.10 -0.01 0.04 0.00 0.01 0.02 -0.01 0.02 0.02 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.01 0.02 -0.02 0.01 0.02 0.02 0.02 0.02 0.19 -0.11 0.19 0.06 0.22 -0.04 -0.14 -0.06 -0.07 0.28 -0.44 0.22 0.35 0.07 0.44 0.00 -0.02 -0.03 -0.14 0.08 0.03 0.05 -0.08 -0.20 -0.00 0.01 0.02 -0.01 0.01 0.01 -0.03 0.00 0.01 -0.05 0.01 -0.10 -0.11 -0.05 -0.16 -0.08 0.11 -0.12 0.00 -0.00 -0.02 0.01 0.01 -0.04 -0.01 0.03 0.04 0.09 -0.02 -0.07 -0.04 -0.02 0.01 -0.02 0.03 0.02 -0.05 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.01 0.01 -0.00 0.02 0.02 -0.01 -0.03 0.07 0.08 -0.00 0.08 0.03 0.07 0.12 0.11 -0.04 0.05 0.14 0.02 0.09 0.13 -0.08 0.10 0.01 0.14 0.31 -0.13 0.22 -0.08 -0.22 0.49 -0.11 -0.22 0.07 -0.32 0.03 -0.03 0.04 0.01 -0.02 0.00 0.06 -0.03 -0.04 -0.02 0.14 0.04 0.12 0.21 0.05 -0.02 0.03 0.09 0.00 -0.00 -0.03 -0.09 0.02 0.09 -0.11 -0.05 0.09 -0.14 -0.07 0.13 0.09 0.08 -0.06 0.00 0.02 0.00 0.08 -0.06 -0.13 -0.02 -0.04 -0.03 0.05 -0.10 -0.03 0.02 -0.03 0.01 -0.02 0.01 -0.08 -0.15 0.03 -0.10 0.01 -0.13 0.08 -0.17 0.29 -0.12 -0.34 -0.08 -0.26 -0.01 -0.33 0.15 0.19 -0.02 0.16 -0.04 -0.14 0.07 -0.06 -0.16 0.09 0.01 -0.12 0.06 -0.06 0.02 -0.06 0.05 -0.04 -0.03 0.01 0.07 -0.06 -0.13 -0.06 0.06 -0.22 -0.09 0.07 -0.15 0.00 0.06 -0.00 0.00 0.02 -0.10 0.02 0.07 -0.09 0.06 0.09 -0.07 0.03 0.06 0.02 0.13 -0.08 0.03 -0.13 0.01 0.13 -0.01 -0.03 0.19 0.03 -0.08 0.04 0.17 -0.08 0.08 -0.13 0.00 -0.05 0.16 0.15 0.08 -0.07 0.21 -0.05 -0.07 -0.02 0.08 -0.34 0.24 0.20 0.02 0.42 0.05 0.08 -0.13 -0.14 -0.14 -0.10 -0.12 -0.15 -0.03 -0.14 -0.09 -0.04 -0.18 -0.18 -0.04 0.02 0.07 0.12 0.03 0.02 0.01 -0.00 0.04 0.04 -0.09 -0.16 0.05 -0.07 -0.11 0.12 -0.12 -0.24 0.10 0.00 -0.01 -0.04 -0.02 -0.02 0.01 0.00 0.07 0.02 0.04 0.05 -0.03 -0.01 0.07 0.03 0.11 0.12 -0.09 -0.03 0.05 -0.01 0.06 0.02 -0.10 0.00 -0.02 0.04 -0.05 -0.16 -0.00 0.29 0.01 -0.17 -0.06 -0.07 -0.11 -0.01 -0.16 -0.01 -0.11 0.11 -0.08 -0.18 -0.14 -0.22 -0.04 -0.25 0.04 0.08 -0.10 0.03 -0.02 -0.14 0.03 0.01 -0.16 0.01 0.03 -0.12 0.02 0.15 -0.01 -0.06 0.11 0.10 -0.06 0.04 -0.06 -0.02 -0.12 -0.03 0.10 -0.20 -0.04 0.14 -0.15 -0.01 0.13 -0.00 0.00 0.03 -0.13 0.04 0.11 -0.13 0.04 0.11 -0.16 0.02 0.13 0.03 -0.23 0.03 0.17 0.27 -0.16 -0.14 0.07 -0.01 -0.05 0.03 -0.03 0.02 -0.16 0.01 0.06 0.17 -0.10 -0.10 0.17 -0.06 0.16 -0.21 0.07 0.05 -0.11 0.00 0.25 -0.51 0.02 0.31 -0.10 0.35 0.07 -0.06 -0.03 -0.08 -0.14 0.05 0.04 0.02 -0.07 0.05 0.09 -0.09 0.08 -0.01 -0.17 -0.01 -0.02 -0.10 -0.00 -0.01 -0.02 -0.01 0.00 -0.09 0.02 0.08 0.00 0.03 0.08 0.01 0.01 0.06 0.02 0.00 0.00 0.01 -0.01 0.03 0.03 -0.03 -0.03 0.03 -0.07 -0.02 0.06 0.11 -0.20 0.05 -0.03 -0.05 0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.02 -0.13 0.28 -0.02 0.05 0.04 -0.02 -0.07 -0.21 0.07 0.10 -0.03 0.06 0.03 -0.02 -0.01 0.16 -0.22 0.03 0.18 0.04 0.25 0.09 0.03 -0.06 0.00 -0.05 -0.04 -0.03 -0.08 -0.01 -0.05 -0.06 -0.00 -0.04 -0.08 -0.01 0.02 0.08 -0.07 -0.13 0.09 -0.12 0.16 0.09 0.01 -0.05 -0.06 0.03 -0.06 -0.05 0.06 -0.07 -0.08 0.05 0.00 0.00 -0.00 -0.04 -0.00 0.03 -0.03 0.03 0.03 -0.02 0.02 0.02 0.18 -0.11 0.07 -0.29 -0.28 0.11 -0.16 0.35 -0.00 0.17 0.26 -0.17 0.19 -0.20 0.01 -0.05 0.10 -0.08 -0.21 -0.09 0.14 0.10 0.11 0.07 0.03 0.13 0.03 0.16 -0.01 0.03 0.20 0.16 0.12 0.09 0.20 -0.04 0.03 0.09 -0.06 -0.12 -0.07 0.05 -0.20 -0.06 0.10 -0.21 -0.09 0.11 -0.05 -0.04 -0.03 0.10 0.04 -0.13 -0.07 -0.10 0.03 -0.09 -0.17 0.04 -0.07 -0.13 0.10 -0.10 -0.22 0.07 -0.00 -0.00 -0.01 -0.05 -0.04 0.01 -0.03 0.07 0.03 0.03 0.03 -0.04 -0.09 -0.02 -0.01 0.01 -0.03 -0.03 0.11 -0.26 0.07 0.06 0.04 -0.10 -0.10 -0.02 0.05 0.29 0.39 -0.13 0.11 -0.24 0.00 0.13 -0.10 0.07 0.04 -0.07 -0.05 0.16 -0.30 0.07 0.22 -0.03 0.26 0.09 0.01 -0.10 -0.04 -0.12 -0.07 0.03 -0.05 -0.06 0.05 -0.04 -0.07 0.06 -0.05 -0.08 0.10 -0.05 0.02 0.08 -0.14 -0.05 -0.07 0.16 0.03 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.03 0.00 0.03 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.02 -0.00 0.03 -0.05 0.00 0.04 -0.14 0.35 -0.05 0.08 -0.16 -0.05 -0.19 0.29 0.03 -0.18 -0.31 0.02 -0.05 0.10 0.02 0.22 0.10 -0.04 -0.03 -0.14 0.03 -0.02 -0.18 -0.02 0.01 -0.23 -0.10 -0.02 -0.28 -0.00 -0.04 -0.16 0.14 -0.01 -0.22 -0.09 -0.04 -0.23 -0.05 0.15 -0.00 -0.14 0.26 0.01 -0.22 0.29 0.01 -0.25 -0.05 -0.02 0.02 0.00 0.09 -0.00 -0.06 -0.01 0.06 0.08 0.18 -0.05 0.04 0.14 -0.09 0.05 0.23 -0.03 -0.00 -0.00 -0.00 0.04 0.08 0.01 0.01 -0.08 -0.01 -0.08 -0.03 0.09 -0.15 0.15 -0.01 0.00 0.09 0.00 0.03 -0.10 0.09 0.17 0.19 -0.07 -0.07 -0.07 0.08 -0.03 0.02 -0.00 0.03 0.55 -0.11 0.01 0.07 -0.05 0.10 -0.09 -0.13 -0.03 0.10 -0.02 -0.10 0.03 -0.03 0.12 -0.10 -0.14 0.17 -0.05 -0.14 0.09 -0.09 -0.12 0.15 -0.09 -0.15 0.16 -0.07 -0.14 0.02 0.13 -0.02 -0.05 -0.06 -0.08 0.03 -0.02 0.12 0.02 0.05 -0.02 -0.05 0.02 -0.01 -0.04 0.08 0.02 0.00 0.00 0.00 -0.01 0.06 0.03 -0.03 -0.02 0.03 -0.09 0.00 0.08 -0.02 0.14 0.06 -0.13 -0.23 0.01 0.12 -0.09 0.19 -0.16 -0.13 -0.10 0.11 -0.25 0.11 0.00 0.08 -0.09 0.29 0.00 -0.26 0.10 -0.10 0.09 -0.02 0.07 0.16 0.26 -0.42 -0.01 0.32 0.04 0.37 -0.04 0.06 0.16 -0.11 0.04 0.19 -0.08 0.07 0.11 -0.17 0.12 0.15 -0.15 0.03 0.08 0.02 -0.01 -0.04 -0.04 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.06 0.03 0.03 -0.02 0.05 0.03 -0.11 0.00 -0.00 0.00 0.01 -0.02 -0.05 -0.02 -0.00 0.03 -0.01 0.06 -0.01 -0.07 -0.09 0.08 -0.03 -0.08 -0.04 0.03 0.04 -0.08 0.05 0.05 0.07 -0.07 -0.07 0.01 0.04 -0.09 -0.00 -0.03 0.09 -0.09 0.01 0.18 0.20 -0.01 0.22 0.10 -0.17 0.21 0.18 -0.03 0.20 0.20 -0.03 0.35 0.18 -0.29 0.29 0.07 -0.31 0.06 -0.15 -0.13 0.04 -0.15 -0.11 0.03 -0.14 -0.08 0.08 0.03 0.01 -0.02 -0.00 0.02 -0.02 -0.00 -0.01 -0.02 -0.08 -0.01 -0.08 -0.07 0.05 -0.09 -0.09 0.05 0.00 0.00 -0.00 -0.04 0.04 0.05 -0.05 0.03 0.08 -0.09 0.03 0.07 -0.08 -0.04 -0.04 -0.07 0.02 0.07 0.03 -0.06 -0.05 0.00 0.02 0.05 -0.07 0.07 0.02 -0.11 -0.08 0.01 -0.18 -0.02 -0.13 0.10 -0.03 -0.13 0.08 0.05 -0.03 0.26 -0.21 -0.25 0.22 0.04 0.05 0.04 0.06 0.00 0.08 0.04 -0.05 0.06 0.01 0.02 0.05 0.06 0.00 -0.00 -0.03 0.01 -0.10 -0.03 -0.17 -0.01 -0.01 -0.03 -0.02 -0.01 -0.03 0.08 -0.06 0.08 0.15 0.14 0.36 0.24 -0.38 0.06 -0.00 0.00 0.00 -0.10 0.00 -0.06 -0.14 0.09 0.11 0.04 -0.06 -0.11 0.11 0.12 0.02 -0.02 0.13 -0.06 -0.03 0.03 0.17 0.02 0.03 0.18 -0.01 -0.13 -0.04 0.07 -0.12 0.03 -0.05 -0.02 -0.09 0.05 0.01 -0.01 0.02 0.06 0.03 0.14 -0.12 -0.09 0.14 0.07 0.10 0.07 -0.01 0.01 0.04 0.08 0.07 -0.10 -0.04 -0.01 -0.18 -0.08 0.06 -0.09 -0.01 0.03 -0.06 -0.01 -0.07 -0.01 -0.00 -0.02 -0.02 -0.01 -0.02 -0.13 -0.03 -0.11 -0.23 -0.28 -0.47 -0.37 0.40 -0.07 -0.00 0.00 0.00 0.10 -0.04 0.10 0.16 -0.07 -0.11 -0.07 0.11 0.15 0.06 0.05 0.02 -0.01 0.05 -0.04 -0.01 -0.00 0.07 0.00 0.02 0.08 -0.00 -0.05 -0.04 0.05 -0.05 0.01 0.00 -0.07 -0.06 -0.02 0.03 0.05 0.01 -0.01 0.00 0.06 -0.13 -0.01 0.00 0.09 0.27 0.02 -0.01 -0.00 0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.02 -0.02 0.02 -0.01 -0.03 -0.07 0.17 -0.04 -0.18 0.17 -0.01 0.12 0.10 -0.01 0.01 0.02 0.01 0.01 0.03 0.03 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.14 -0.17 -0.15 0.10 -0.23 -0.35 0.24 0.09 -0.07 -0.29 0.27 0.02 -0.08 -0.07 0.23 0.24 -0.13 0.36 0.06 -0.05 -0.12 -0.00 0.08 0.08 0.06 -0.00 -0.03 0.14 -0.20 -0.01 0.09 0.17 0.36 0.11 0.02 -0.07 0.12 -0.00 -0.08 0.05 -0.04 -0.05 0.06 -0.00 -0.07 0.07 -0.06 -0.09 -0.16 0.04 0.04 -0.07 0.05 0.03 -0.18 -0.06 0.13 0.04 0.01 -0.00 0.02 0.05 0.07 0.05 -0.05 0.01 -0.00 0.00 0.00 -0.00 0.04 -0.02 -0.03 0.00 0.03 -0.01 -0.02 -0.00 0.00 0.08 0.40 0.08 -0.10 -0.13 -0.23 -0.25 -0.15 -0.08 0.11 -0.07 0.29 0.10 -0.26 0.06 0.04 0.17 0.01 0.05 -0.01 -0.04 -0.01 0.05 -0.06 -0.06 0.04 -0.05 -0.12 0.06 -0.05 0.01 0.19 -0.09 -0.07 0.06 -0.07 -0.06 0.06 -0.02 0.02 0.03 -0.00 0.04 0.01 0.00 0.01 -0.01 0.01 0.06 -0.02 -0.00 -0.08 -0.22 0.05 0.06 0.18 -0.01 0.04 0.02 0.00 0.04 0.02 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.01 -0.29 -0.07 0.12 -0.34 0.14 -0.10 0.05 -0.01 -0.31 0.11 -0.02 0.36 0.25 0.08 0.21 0.25 -0.16 -0.31 -0.21 -0.01 -0.14 0.08 -0.09 -0.21 0.05 0.06 -0.00 0.29 -0.37 -0.37 0.28 0.03 0.04 -0.02 -0.07 0.08 0.09 0.11 0.07 -0.00 0.03 0.01 -0.06 0.04 0.05 -0.06 0.01 0.04 -0.13 -0.04 -0.15 0.05 -0.02 0.10 0.06 0.05 0.09 0.00 -0.07 -0.04 0.01 -0.12 -0.12 -0.02 0.01 -0.05 -0.00 0.00 0.00 -0.02 -0.07 0.03 0.01 0.04 0.02 -0.03 0.05 0.01 -0.18 -0.04 0.05 0.19 0.04 0.13 0.07 0.08 -0.16 0.02 -0.11 -0.12 0.17 -0.00 0.21 -0.15 0.08 0.08 -0.03 -0.07 -0.12 -0.07 0.16 0.15 -0.01 -0.01 0.01 0.06 -0.18 0.07 0.03 0.27 0.49 0.07 -0.02 -0.03 0.13 0.01 -0.06 -0.04 -0.12 -0.01 -0.02 -0.07 -0.04 0.01 -0.11 -0.06 -0.14 0.11 -0.04 0.03 -0.02 0.01 -0.03 0.08 -0.02 -0.10 0.14 0.13 -0.21 0.21 0.35 -0.10 -0.01 0.19 -0.00 0.00 0.00 0.07 0.24 -0.08 -0.01 -0.12 -0.09 0.09 -0.13 0.01 0.01 -0.06 0.02 0.06 0.04 0.07 0.10 0.05 -0.00 0.02 -0.10 -0.00 -0.03 -0.06 -0.03 -0.03 0.02 -0.04 -0.02 0.06 0.06 0.14 -0.09 -0.17 0.03 0.05 -0.01 0.11 0.18 -0.17 0.10 -0.16 -0.47 0.03 0.10 -0.02 -0.04 0.01 -0.05 -0.09 -0.05 0.04 -0.13 -0.06 0.07 -0.09 -0.03 0.09 0.11 -0.13 -0.02 -0.03 -0.00 0.00 0.05 -0.10 0.03 -0.18 0.08 0.16 -0.26 0.14 0.32 -0.22 -0.02 0.23 0.00 -0.00 -0.00 0.04 0.18 -0.03 -0.00 -0.11 -0.12 0.11 -0.10 0.02 -0.01 0.06 -0.05 -0.03 -0.02 -0.05 -0.12 -0.04 -0.00 -0.01 0.07 -0.01 0.06 0.07 0.09 -0.01 0.00 0.07 0.01 0.04 -0.13 -0.09 0.09 0.19 0.02 0.04 0.03 -0.07 0.16 0.16 -0.10 0.07 0.08 0.09 0.20 -0.07 0.02 -0.02 -0.12 0.03 -0.06 -0.05 -0.01 -0.01 -0.04 0.02 -0.09 -0.10 -0.14 -0.14 0.08 -0.20 -0.27 0.08 0.06 -0.10 0.02 0.10 -0.04 -0.09 0.06 -0.02 -0.02 0.09 -0.07 -0.08 -0.00 -0.00 0.00 0.04 0.06 -0.05 0.00 0.00 0.08 -0.08 0.00 0.01 0.07 -0.02 -0.18 -0.18 0.10 -0.32 -0.08 0.04 0.01 0.33 -0.21 -0.02 0.06 0.05 0.13 -0.05 0.23 0.28 0.02 0.01 0.05 0.12 -0.10 -0.09 0.05 -0.02 -0.02 0.06 0.30 -0.09 -0.09 -0.24 -0.40 0.00 0.26 -0.07 -0.16 -0.18 -0.18 -0.00 0.04 0.03 -0.05 0.18 0.02 -0.02 -0.02 -0.10 0.10 -0.03 0.03 -0.06 -0.07 0.02 -0.08 0.16 -0.04 -0.09 0.04 0.09 -0.09 -0.01 -0.01 -0.09 0.12 0.06 0.00 -0.00 -0.00 -0.06 -0.08 0.06 -0.01 0.00 -0.08 0.08 0.00 -0.01 -0.12 -0.02 0.27 -0.09 0.02 -0.13 0.23 0.12 -0.04 0.11 -0.08 -0.00 -0.13 -0.11 -0.21 -0.03 0.07 0.13 -0.01 0.00 -0.03 0.01 -0.03 0.03 0.02 0.00 0.07 0.02 0.25 -0.02 -0.18 -0.14 -0.14 -0.11 0.47 0.01 -0.22 -0.25 -0.30 0.00 -0.03 0.04 -0.20 0.35 0.04 -0.18 -0.26 -0.27 -0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.05 -0.05 -0.05 -0.12 -0.11 -0.03 0.06 0.08 -0.11 -0.00 0.00 0.00 0.05 0.08 -0.05 0.01 -0.01 0.05 -0.05 -0.01 0.01 -0.01 0.00 0.01 0.02 -0.00 0.02 0.01 0.01 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 0.02 0.05 0.00 -0.06 -0.07 -0.06 0.07 0.02 -0.03 -0.17 -0.03 0.16 0.00 -0.07 -0.01 -0.31 0.10 0.06 0.25 0.33 -0.07 -0.02 -0.01 -0.05 -0.42 0.11 -0.00 0.18 0.36 0.04 -0.03 0.02 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.06 -0.09 -0.12 0.14 0.09 0.12 0.01 -0.34 0.00 0.00 -0.00 -0.00 0.11 0.17 -0.11 0.03 -0.03 0.10 -0.11 -0.02 0.03 -0.03 0.00 0.06 -0.02 -0.01 -0.02 0.05 0.03 -0.01 0.00 0.01 0.00 -0.03 -0.02 -0.05 0.00 0.00 0.01 0.03 0.00 0.06 -0.03 0.01 -0.09 -0.03 0.02 -0.03 -0.03 -0.36 -0.04 0.22 0.16 0.15 -0.15 -0.21 0.12 0.20 0.14 0.03 0.03 -0.02 0.05 0.02 0.38 -0.08 -0.26 -0.26 -0.16 0.02 0.03 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.04 -0.29 -0.25 -0.09 0.08 0.33 -0.12 0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.05 0.07 0.03 0.03 -0.13 0.00 -0.11 0.05 0.14 -0.11 -0.21 -0.10 0.05 0.26 -0.22 0.19 0.11 -0.15 -0.28 -0.21 -0.04 0.04 0.06 -0.27 0.00 0.23 0.16 0.05 -0.11 0.08 0.30 -0.10 0.04 0.05 -0.05 -0.01 0.06 0.00 -0.07 0.04 -0.03 0.21 0.25 0.10 -0.07 -0.29 0.08 0.00 0.00 -0.00 0.04 -0.03 -0.04 0.07 -0.00 0.05 -0.06 0.01 -0.02 0.03 -0.01 -0.03 -0.04 -0.00 -0.03 -0.05 -0.10 0.02 0.04 -0.10 0.01 0.01 0.01 0.01 -0.05 0.01 0.07 -0.05 -0.01 -0.06 0.07 0.04 0.10 -0.05 -0.04 -0.06 -0.07 0.26 0.20 -0.04 -0.05 -0.13 0.20 -0.24 -0.17 -0.03 0.08 0.20 -0.04 0.01 0.02 0.27 0.02 -0.19 -0.18 0.02 0.18 0.09 -0.03 -0.07 0.01 -0.01 -0.03 0.01 -0.01 -0.02 -0.07 0.10 0.20 -0.30 -0.12 0.01 -0.01 0.40 0.06 0.00 0.00 0.00 0.11 -0.12 -0.14 0.14 0.01 0.15 -0.17 0.00 -0.16 -0.02 0.01 0.02 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.02 -0.00 0.03 -0.07 -0.04 -0.05 0.07 -0.00 0.10 -0.08 -0.03 -0.02 -0.09 0.31 0.21 -0.19 -0.14 -0.07 0.14 -0.20 -0.12 -0.21 0.04 0.29 -0.05 0.02 0.01 0.19 -0.07 -0.12 -0.26 0.05 0.28 0.15 0.12 -0.13 0.03 0.04 -0.06 0.01 0.03 -0.03 0.14 -0.08 -0.03 -0.10 -0.26 -0.16 0.16 0.24 -0.17 0.00 0.00 0.00 -0.04 0.10 0.04 -0.09 -0.00 -0.06 0.08 -0.01 0.06 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.03 -0.05 0.01 0.01 -0.04 0.01 0.02 -0.00 0.02 -0.04 0.00 0.06 -0.07 0.01 -0.03 -0.04 0.12 0.05 -0.06 -0.03 0.04 -0.25 -0.18 0.29 0.25 0.24 0.06 -0.30 -0.05 0.20 0.21 -0.01 -0.16 0.01 -0.08 0.03 -0.20 0.08 0.12 0.18 -0.15 -0.30 0.20 -0.13 -0.11 0.05 -0.05 -0.06 0.05 -0.07 -0.03 0.00 0.07 -0.07 0.22 0.23 0.04 0.05 -0.20 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.00 -0.01 0.01 0.01 0.02 -0.04 0.03 0.04 0.00 0.00 0.01 0.01 0.02 -0.00 -0.02 0.05 -0.00 -0.01 0.00 -0.01 -0.03 -0.00 0.05 -0.03 -0.02 -0.02 -0.13 -0.12 0.08 0.08 0.16 0.00 -0.39 -0.11 0.32 -0.12 -0.12 0.02 -0.07 0.09 0.12 0.13 0.20 0.05 0.21 0.10 -0.09 0.10 0.18 -0.04 0.22 0.07 -0.17 0.09 0.04 -0.06 -0.02 0.09 0.04 0.07 0.03 -0.10 -0.17 -0.14 0.03 -0.25 -0.11 0.16 -0.28 -0.22 0.14 0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.03 0.01 0.04 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.02 -0.04 -0.00 0.01 -0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.07 -0.06 0.03 0.16 -0.03 -0.16 -0.20 -0.12 0.15 -0.08 -0.05 0.04 0.25 -0.08 -0.21 0.41 0.03 -0.27 -0.16 0.02 0.17 -0.33 0.06 0.27 -0.25 -0.02 0.18 0.01 -0.01 0.00 -0.10 0.08 0.13 0.11 0.01 -0.13 0.05 0.08 -0.03 0.17 0.14 -0.03 0.15 0.02 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 0.01 -0.01 -0.01 -0.03 -0.03 0.02 0.02 -0.04 -0.01 -0.00 -0.00 0.01 0.03 -0.01 -0.05 -0.02 0.00 -0.03 -0.05 -0.02 0.04 0.16 -0.12 -0.20 -0.26 -0.11 0.24 -0.16 -0.05 0.16 0.11 -0.13 -0.16 0.19 -0.08 -0.14 0.00 0.25 0.15 -0.18 0.28 0.27 -0.10 0.21 0.15 0.02 -0.02 0.02 0.11 -0.16 -0.18 -0.15 -0.04 0.23 -0.10 -0.14 -0.02 -0.08 -0.08 0.07 -0.08 -0.18 -0.03 0.00 0.00 0.00 0.02 0.07 -0.03 0.00 -0.02 -0.00 0.00 -0.01 0.03 0.05 -0.02 -0.07 0.01 0.02 0.03 0.04 0.05 -0.03 -0.03 0.08 0.00 -0.00 0.00 -0.03 -0.04 0.01 0.06 0.00 0.03 -0.01 0.01 0.02 -0.01 -0.03 -0.00 0.02 0.06 0.04 -0.06 0.01 0.03 0.07 -0.03 -0.02 0.03 -0.04 -0.01 0.00 0.02 0.00 -0.02 0.04 -0.01 -0.03 0.02 0.01 -0.01 -0.01 -0.05 0.02 -0.50 0.03 -0.40 0.52 0.12 0.37 -0.00 -0.01 0.00 -0.02 -0.02 -0.00 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 -0.02 0.18 0.04 0.15 -0.09 -0.08 -0.01 0.07 -0.07 0.04 -0.16 0.00 -0.17 0.03 0.00 0.04 -0.00 -0.00 0.02 -0.16 -0.24 0.03 0.12 0.26 0.04 -0.27 -0.15 0.12 -0.12 -0.24 -0.07 0.26 0.23 -0.05 0.20 0.25 -0.03 -0.08 -0.22 -0.05 -0.14 -0.21 -0.01 -0.12 -0.20 0.04 0.03 0.04 -0.06 0.15 0.02 -0.16 -0.09 0.08 0.18 0.10 0.18 0.02 0.10 0.15 -0.03 0.09 0.18 0.04 0.00 0.00 0.00 -0.03 -0.07 0.03 0.01 0.02 0.00 -0.01 0.01 -0.04 0.04 -0.02 -0.05 -0.02 -0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.02 -0.04 0.00 0.07 0.02 0.02 0.06 -0.14 0.03 -0.03 0.09 -0.02 0.07 0.16 -0.21 -0.27 -0.19 0.10 0.42 0.23 0.30 -0.13 -0.19 -0.19 -0.07 -0.05 0.05 -0.07 0.08 -0.21 -0.06 0.02 0.20 0.19 0.02 -0.04 -0.09 0.09 -0.09 0.02 0.14 -0.08 -0.03 0.05 -0.04 0.07 -0.00 -0.20 -0.17 -0.11 0.24 0.10 0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.02 -0.04 0.02 0.04 -0.02 0.00 -0.01 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.03 0.01 -0.02 -0.02 0.01 0.01 -0.10 -0.01 -0.08 0.05 0.05 -0.00 -0.03 -0.03 0.02 -0.10 0.03 0.16 0.04 0.06 0.07 -0.02 -0.03 0.01 -0.11 -0.04 0.07 0.02 0.01 -0.00 0.03 0.02 -0.01 0.04 0.00 -0.03 0.15 -0.04 -0.16 0.08 0.18 0.59 0.10 0.04 0.60 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 -0.02 -0.11 -0.10 -0.04 -0.12 -0.00 0.00 -0.05 0.00 -0.03 -0.04 -0.10 -0.00 -0.15 0.04 -0.03 -0.13 0.00 -0.01 -0.03 0.07 -0.03 0.04 -0.06 0.00 -0.05 0.02 0.19 0.06 0.17 -0.07 -0.34 -0.02 -0.21 -0.01 0.14 0.11 0.01 0.03 -0.01 0.05 0.03 0.16 -0.01 -0.05 -0.10 -0.08 -0.20 0.01 0.07 0.37 -0.25 0.04 0.35 0.36 -0.06 -0.05 0.01 -0.05 -0.06 0.13 0.16 0.13 -0.18 -0.12 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.00 -0.00 0.01 0.01 0.02 -0.03 -0.02 0.02 -0.08 0.00 -0.04 -0.10 -0.13 0.03 -0.07 0.09 -0.01 -0.05 -0.02 -0.02 -0.04 0.02 0.02 0.02 0.00 0.03 -0.02 -0.01 0.00 -0.02 0.03 -0.01 0.14 0.05 -0.16 -0.20 -0.05 0.16 0.21 -0.03 -0.15 -0.15 0.06 0.19 0.03 -0.03 0.04 0.19 0.15 -0.14 -0.22 -0.13 0.05 -0.01 0.03 -0.05 -0.00 -0.02 0.01 0.03 -0.11 0.00 -0.06 0.04 -0.08 -0.29 0.21 0.38 0.36 -0.27 -0.31 0.00 -0.00 -0.00 -0.02 -0.03 0.01 0.04 -0.01 0.00 0.01 0.02 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 0.04 0.01 -0.06 0.08 0.02 -0.02 -0.08 0.03 0.22 -0.10 -0.22 0.22 0.17 -0.07 0.33 0.08 -0.26 0.06 -0.12 -0.13 -0.02 0.06 0.03 0.25 0.05 -0.15 0.05 0.08 -0.00 -0.06 -0.26 0.04 0.19 0.42 -0.15 0.01 0.08 -0.00 -0.04 -0.04 -0.02 -0.11 0.01 0.10 0.22 -0.08 -0.22 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 0.03 0.00 -0.01 -0.00 -0.07 -0.05 -0.03 -0.01 -0.00 -0.00 0.03 -0.12 0.02 0.00 -0.01 0.01 -0.04 -0.03 0.07 0.07 0.04 0.13 -0.11 0.05 0.04 0.02 -0.04 0.05 0.15 -0.17 -0.17 0.16 0.13 -0.06 0.24 0.14 -0.16 -0.02 -0.10 -0.07 -0.03 0.03 -0.00 0.24 -0.01 -0.17 -0.01 0.06 0.05 0.10 -0.18 -0.27 -0.20 -0.15 0.08 -0.21 0.40 -0.02 -0.03 -0.01 -0.02 -0.19 0.02 0.16 0.26 -0.07 -0.23 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.00 0.00 0.01 0.02 0.05 -0.04 -0.05 0.06 0.02 0.02 -0.03 -0.10 0.01 0.00 0.05 -0.01 0.07 -0.04 0.06 0.03 0.00 -0.03 -0.13 -0.03 -0.15 -0.06 0.02 -0.11 0.05 -0.03 0.10 -0.14 -0.26 0.01 0.19 0.14 0.06 0.20 0.27 -0.09 -0.17 -0.17 -0.04 -0.04 0.01 -0.06 0.12 -0.15 -0.11 -0.08 0.10 0.17 0.19 0.04 0.29 -0.02 -0.05 0.00 -0.01 0.07 -0.03 0.00 0.01 -0.01 -0.36 0.01 0.26 0.32 -0.02 -0.25 0.00 0.00 0.00 -0.02 -0.02 0.00 0.03 -0.00 0.00 0.01 0.01 0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.02 -0.04 -0.04 0.01 -0.08 0.02 0.02 0.19 0.03 -0.21 0.10 -0.00 -0.11 0.43 0.02 -0.32 0.22 0.10 -0.07 -0.01 -0.01 0.08 0.26 0.14 -0.15 0.28 -0.05 -0.30 0.05 0.05 0.03 -0.01 -0.03 0.01 -0.00 -0.02 0.01 -0.05 -0.04 0.01 0.40 0.00 -0.27 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.02 0.02 -0.03 0.01 0.01 -0.01 0.03 -0.14 0.03 0.16 0.18 -0.01 -0.22 -0.13 0.04 0.11 0.31 -0.02 -0.29 -0.09 0.03 -0.04 0.07 -0.18 -0.08 0.38 0.21 -0.15 -0.05 0.05 -0.05 -0.00 -0.01 0.00 0.01 -0.05 0.01 -0.00 -0.03 0.04 -0.21 -0.09 0.09 0.44 0.09 -0.35 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.02 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.01 0.06 -0.01 0.04 -0.15 -0.03 0.15 -0.00 -0.01 0.01 -0.23 0.07 0.21 0.09 -0.09 -0.17 -0.02 -0.01 0.01 0.53 0.07 -0.40 -0.35 -0.05 0.26 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.01 -0.02 0.33 0.09 -0.17 -0.03 -0.08 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.02 -0.05 0.03 0.04 -0.04 -0.14 -0.03 0.12 -0.30 -0.04 0.31 -0.06 -0.05 0.05 -0.33 0.02 0.26 -0.00 -0.04 0.00 -0.11 -0.01 0.07 0.21 -0.02 -0.17 -0.00 -0.05 0.02 0.00 0.01 -0.00 -0.00 0.03 -0.01 -0.07 -0.02 0.07 0.36 -0.01 -0.25 0.40 0.09 -0.34 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.02 -0.01 -0.02 0.06 -0.01 0.03 -0.05 0.46 0.18 -0.40 -0.34 -0.12 0.26 -0.39 -0.12 0.26 0.31 0.11 -0.17 -0.03 0.01 -0.02 0.04 -0.05 -0.05 0.04 0.05 -0.00 0.07 -0.03 0.04 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.05 -0.02 0.02 0.05 0.01 -0.04 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.01 -0.05 0.02 0.03 -0.01 -0.20 -0.02 0.18 -0.26 -0.04 0.28 0.01 -0.01 0.01 -0.14 0.01 0.10 -0.10 -0.00 0.09 0.36 0.04 -0.24 0.40 0.03 -0.35 -0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.07 -0.01 -0.06 -0.24 -0.03 0.15 -0.27 -0.07 0.22 0.00 -0.00 0.00 -0.07 0.05 0.09 0.07 -0.02 0.01 -0.02 -0.02 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.09 -0.00 -0.08 -0.10 0.00 0.07 -0.24 0.03 0.22 -0.42 -0.11 0.44 0.26 0.05 -0.19 0.47 0.08 -0.30 0.02 0.02 -0.02 -0.05 -0.02 0.04 -0.06 0.02 0.06 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.01 0.01 -0.00 -0.12 -0.01 0.07 -0.07 -0.01 0.07 -0.00 -0.00 0.00 0.05 -0.05 -0.05 -0.05 0.02 -0.01 0.01 0.02 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.00 -0.02 -0.08 -0.02 0.06 -0.05 0.02 0.05 -0.09 -0.03 0.10 0.18 0.03 -0.14 0.31 0.03 -0.21 0.11 0.01 -0.09 -0.33 0.03 0.21 -0.35 -0.01 0.34 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.03 0.02 0.33 0.06 -0.12 0.19 0.11 -0.22 -0.00 -0.00 -0.00 -0.17 0.14 0.17 0.17 -0.05 0.02 -0.04 -0.05 -0.15 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.05 0.28 -0.01 0.19 0.10 0.19 0.01 -0.08 0.02 -0.05 -0.04 -0.05 0.00 0.03 0.01 0.07 -0.24 0.05 -0.11 -0.13 -0.18 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.06 -0.02 0.22 0.33 0.44 -0.15 0.55 -0.12 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.06 -0.03 0.01 0.02 0.00 -0.10 0.59 -0.01 0.39 0.21 0.39 0.06 -0.23 0.03 -0.12 -0.12 -0.16 0.00 -0.01 -0.00 -0.04 0.12 -0.01 0.04 0.06 0.09 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.03 0.01 -0.10 -0.15 -0.20 0.07 -0.26 0.06 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 0.05 0.02 0.04 -0.16 -0.00 -0.11 -0.05 -0.11 0.12 -0.42 0.06 -0.19 -0.20 -0.32 -0.01 -0.05 -0.01 -0.11 0.47 -0.10 0.26 0.25 0.32 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.07 0.12 0.18 -0.08 0.20 -0.03 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.06 -0.02 -0.04 0.18 -0.00 0.13 0.06 0.12 -0.15 0.48 -0.07 0.21 0.23 0.38 -0.02 -0.05 -0.01 -0.09 0.41 -0.11 0.22 0.22 0.29 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.06 0.09 0.13 -0.05 0.15 -0.03 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.07 -0.03 0.06 0.03 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.01 -0.03 -0.21 0.03 0.16 0.46 -0.22 -0.33 0.00 -0.00 0.00 0.46 0.00 0.43 -0.25 0.05 -0.09 -0.12 -0.06 -0.25 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.01 -0.02 -0.00 -0.02 -0.00 0.01 -0.00 -0.15 -0.06 -0.22 0.15 -0.34 0.16 0.00 -0.06 -0.01 0.25 0.11 0.36 -0.30 0.61 -0.30 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.03 0.01 0.03 0.01 0.43 0.04 0.47 -0.19 0.43 -0.10 -0.21 -0.08 -0.31 0.13 -0.31 0.14 -0.00 0.02 0.00 -0.08 -0.03 -0.11 0.09 -0.20 0.10 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.02 0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.00 -0.05 -0.01 0.36 0.04 0.39 -0.10 0.24 -0.06 0.23 0.09 0.33 -0.20 0.47 -0.21 0.00 -0.03 -0.00 0.12 0.05 0.17 -0.14 0.28 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.05 0.03 -0.02 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.04 0.02 -0.05 -0.08 -0.02 -0.10 -0.11 0.28 -0.05 0.32 0.14 0.46 0.15 -0.36 0.15 0.03 -0.01 0.04 -0.30 -0.14 -0.42 -0.11 0.25 -0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.05 0.03 0.02 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.04 0.03 -0.01 0.00 -0.02 -0.24 -0.04 -0.27 -0.22 0.54 -0.11 0.13 0.05 0.19 0.04 -0.09 0.03 -0.04 0.01 -0.05 0.31 0.15 0.45 0.12 -0.26 0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.07 0.15 -0.09 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.08 0.01 0.08 0.06 -0.14 0.03 0.04 0.02 0.06 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.04 0.09 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.00 -0.30 0.65 -0.39 0.31 0.13 0.40 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.03 0.03 0.03 -0.02 0.05 -0.25 -0.04 -0.27 -0.17 0.44 -0.09 -0.25 -0.11 -0.37 -0.16 0.38 -0.16 0.02 -0.01 0.03 -0.18 -0.09 -0.27 -0.11 0.22 -0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.03 0.06 -0.04 0.09 0.04 0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.06 0.03 0.08 0.03 -0.07 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.07 0.18 -0.41 0.24 0.51 0.23 0.63 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 6 1 1 1 1 6 1 1 6 6 6 6 1 1 55 7 8 8 9 9 9 9 9 9 298.150 1.00000 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 8 6 6 1 1 1 1 6 1 1 6 6 6 6 1 1 55 7 8 8 9 9 9 9 9 9 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 132.90543 14.00307 15.99491 15.99491 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 400.94627 -0.49013 0.86509 -0.10675 0.0534 0.15204 0.98693 0.87001 0.47802 -0.12072 asymmetric 1 0.01820 0.00559 0.00499 0.37917 0.11648 0.10407 432325.3 19.61 24.65 30.54 47.72 61.48 77.04 84.54 118.85 134.68 176.13 187.78 223.51 256.62 275.55 345.49 390.37 426.75 445.29 468.14 491.61 536.19 571.82 678.26 698.19 745.14 761.00 793.61 862.30 929.15 972.01 1018.85 1062.22 1082.52 1092.74 1155.92 1285.52 1320.92 1339.08 1418.13 1482.29 1509.47 1527.56 1554.07 1573.12 1614.05 1619.57 1660.10 1704.31 1744.22 1762.40 1792.82 1837.76 1863.36 1912.83 1938.63 1944.70 1978.01 2018.38 2040.16 2127.71 2133.27 2152.42 2178.67 2273.47 4365.44 4374.89 4385.05 4418.32 4438.17 4447.86 4459.95 4550.62 0.164664 0.184004 0.184948 0.109659 -1171.478280 -1171.458940 -1171.457996 -1171.533285 115.464 65.246 158.459 0.000 0.000 0.000 0.889 2.981 43.857 0.889 2.981 35.502 113.687 59.284 79.100 1 0.593 1.986 7.396 2 0.593 1.986 6.942 3 0.593 1.985 6.516 4 0.594 1.983 5.630 5 0.595 1.980 5.128 6 0.596 1.976 4.682 7 0.596 1.974 4.498 8 0.600 1.961 3.828 9 0.603 1.954 3.583 10 0.610 1.930 3.062 11 0.612 1.923 2.938 12 0.620 1.897 2.606 13 0.629 1.869 2.346 14 0.634 1.852 2.213 15 0.657 1.779 1.802 16 0.675 1.726 1.588 17 0.690 1.680 1.436 18 0.699 1.656 1.365 19 0.709 1.625 1.283 20 0.721 1.592 1.204 21 0.744 1.528 1.069 22 0.764 1.476 0.972 23 0.828 1.313 0.734 24 0.841 1.283 0.696 25 0.873 1.210 0.615 26 0.884 1.186 0.590 27 0.907 1.136 0.541 28 0.957 1.033 0.451 0.363315e-50 -50.439717 -116.141740 0.199709e+26 25.300399 58.256321 0.899387e-66 -66.046053 -152.076658 1 0.152013e+02 1.181880 2.721380 2 0.120927e+02 1.082522 2.492599 3 0.975804e+01 0.989363 2.278092 4 0.624094e+01 0.795250 1.831130 5 0.484107e+01 0.684941 1.577136 6 0.385930e+01 0.586508 1.350485 7 0.351479e+01 0.545899 1.256979 8 0.249217e+01 0.396577 0.913153 9 0.219510e+01 0.341455 0.786230 10 0.166845e+01 0.222314 0.511896 11 0.156182e+01 0.193630 0.445849 12 0.130323e+01 0.115020 0.264842 13 0.112673e+01 0.051819 0.119318 14 0.104443e+01 0.018880 0.043473 15 0.816508e+00 -0.088040 -0.202719 16 0.711809e+00 -0.147636 -0.339945 17 0.642401e+00 -0.192194 -0.442543 18 0.611164e+00 -0.213842 -0.492389 19 0.575879e+00 -0.239669 -0.551857 20 0.542855e+00 -0.265316 -0.610914 21 0.487628e+00 -0.311911 -0.718202 22 0.449302e+00 -0.347462 -0.800061 23 0.357379e+00 -0.446871 -1.028958 24 0.343087e+00 -0.464596 -1.069772 25 0.312272e+00 -0.505467 -1.163880 26 0.302669e+00 -0.519032 -1.195114 27 0.284079e+00 -0.546561 -1.258503 28 0.249317e+00 -0.603249 -1.389031 0.494381e+10 9.694062 22.321402 1 0.157095e+02 1.196163 2.754266 2 0.126030e+02 1.100474 2.533935 3 0.102708e+02 1.011606 2.329309 4 0.676093e+01 0.830007 1.911161 5 0.536682e+01 0.729717 1.680236 6 0.439155e+01 0.642618 1.479683 7 0.405017e+01 0.607474 1.398760 8 0.304183e+01 0.483135 1.112459 9 0.275133e+01 0.439543 1.012084 10 0.224176e+01 0.350589 0.807262 11 0.213990e+01 0.330393 0.760759 12 0.189585e+01 0.277804 0.639667 13 0.173269e+01 0.238720 0.549673 14 0.165795e+01 0.219570 0.505579 15 0.145744e+01 0.163590 0.376679 16 0.136987e+01 0.136679 0.314715 17 0.131405e+01 0.118612 0.273114 18 0.128963e+01 0.110466 0.254358 19 0.126265e+01 0.101283 0.233214 20 0.123803e+01 0.092732 0.213523 21 0.119841e+01 0.078607 0.180999 22 0.117221e+01 0.069007 0.158894 23 0.111459e+01 0.047115 0.108486 24 0.110639e+01 0.043908 0.101102 25 0.108950e+01 0.037228 0.085722 26 0.108447e+01 0.035219 0.081094 27 0.107507e+01 0.031435 0.072382 28 0.105871e+01 0.024778 0.057053 0.100000e+01 0.000000 0.000000 0.315561e+09 8.499083 19.569862 0.128013e+08 7.107254 16.365056 Title ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1274 3.1594 14.4090 14.7944 -144.9238 -120.2351 -154.7832 1.9506 -0.0656 -7.8916 -4.9431 19.7456 -14.8025 1.9506 -0.0656 -7.8916 407.2353 39.1633 1371.5193 152.5652 36.9804 488.4173 -31.7152 90.8561 329.0156 -40.6304 -5050.9573 -910.9145 -13380.3412 3.1157 421.2549 -42.1189 -191.3507 1504.2123 -761.4941 -946.5293 -3209.2936 -1805.2529 -167.2663 25.7602 239.7534 0 -1171.6429439 7.024E-9 5.418E-6 0.164664 0.184004 -3.6750859,14.6803813,-11.0052954,1.4501921,-0.0487833,-5.8672347 C01 [X(C7H8Cs1F6N1O3)] -0.443572 1.2430212 5.6689518 -0.9051665 -0.0680803 -0.3354575 -0.0541965 -0.7088179 -0.1551859 -0.2560667 -0.1635812 -1.7583391 0.0268927 0.0086227 0.1181854 0.0395801 -0.0134866 -0.0723217 0.1325839 -0.0514634 -0.1449049 0.0971283 -0.0495048 0.0088642 -0.0799954 0.1262656 -0.028609 0.0269876 0.0026947 0.0931465 -0.046382 -0.043919 -0.0701064 -0.0344823 0.062266 -0.0005949 -0.0774659 -0.0379303 -0.1152278 0.0222351 0.0906893 -0.0013835 0.0499283 -0.0920924 0.0135111 -0.0152341 0.0256951 0.0629659 -0.0208045 -0.0345619 -0.0815017 -0.0135192 0.0306533 -0.0377834 -0.1105192 -0.057594 0.0195841 0.0184164 0.0536198 -0.0095287 0.0331593 -0.1143886 0.0738292 0.0014142 0.0888278 0.0077889 0.1576078 -0.0021677 0.0026888 0.0657845 0.0717948 -0.0882707 0.0409822 -0.0704673 0.1047451 -0.0120472 -0.0467929 -0.0477008 -0.0315835 0.0369351 -0.0192148 -0.0511229 -0.045038 -0.0568808 -0.009066 0.058905 0.0027332 0.0437946 -0.0895352 0.0520903 -0.0106906 0.0800655 0.0276641 0.6022328 0.0713302 0.4855351 -0.0212139 0.3492656 0.1459234 0.1717707 0.1053215 1.0102331 1.614731 -0.0431878 -0.0680253 0.0312489 1.5508626 -0.0461179 0.030584 0.0454823 1.7397506 1.6622617 0.0214162 -0.1274403 0.024284 1.5063354 0.080545 -0.0334082 0.0259469 1.6954931 0.080602 0.0512625 0.0939703 0.0036561 0.2153898 -0.0330202 0.0463873 -0.0341419 0.1520486 0.0744426 0.0415075 -0.0060662 0.0332118 -0.000674 0.0112318 0.0226687 0.0667304 -0.0053469 -0.0097532 -0.030581 -0.0359177 0.0178138 0.0608386 -0.0287856 -0.0109881 -0.0509405 -0.0029591 0.8354114 0.0043854 -0.012013 0.0112946 0.8569549 0.0935817 0.0246865 0.089379 1.4191487 1.5373142 -0.2512101 0.4154047 -0.4332376 0.3152585 0.4092634 0.4275626 0.2457972 1.3633231 -1.188425 0.1012924 -0.3027923 0.3319614 -0.323084 -0.0572148 -0.0861964 -0.0770476 -0.5786041 -0.6737938 0.0723233 -0.1132021 0.010569 -0.3354154 -0.2673986 -0.3644122 -0.1155905 -1.0771495 -0.6404172 0.1688476 0.3825456 0.2570517 -0.4727373 -0.239028 0.3403008 -0.1256182 -0.8200722 -0.8698081 -0.1867275 -0.3962987 -0.2542367 -0.4282992 -0.1180513 -0.3220338 -0.0565198 -0.6296322 -0.5819732 -0.1930475 0.1036047 -0.3189074 -0.8461724 0.1371496 0.1050704 0.091307 -0.3562136 -0.4743821 0.1488967 0.0328892 0.2361986 -0.9600603 0.0763009 -0.0020175 0.1200899 -0.3486984 -0.7125396 0.0572371 -0.4214538 0.1427536 -0.4036209 0.0962637 -0.3939495 0.0081969 -0.7921848 -0.5847174 -0.0005552 0.3824667 -0.0909179 -0.3944359 0.0019067 0.3631062 -0.1096016 -1.0096783 147.3095999|-0.8436386|118.5876656|-8.6092006|5.4553334|158.8008404 0.000002129 -0.000008319 0.000000451 0.000000193 -0.000002992 -0.000005308 0.000001512 0.000001551 0.000001103 -0.000002340 0.000007429 -0.000002085 -0.000005458 0.000001065 -0.000006109 0.000001497 -0.000005859 0.000002813 0.000003865 0.000002665 0.000004734 -0.000001498 0.000001671 -0.000002272 -0.000002657 0.000006795 -0.000002928 -0.000004079 -0.000002046 -0.000005667 -0.000000838 0.000001456 -0.000001105 0.000006811 -0.000006121 0.000003892 0.000011465 0.000005794 0.000010726 0.000001365 -0.000000534 0.000002176 0.000003225 0.000002894 0.000006292 0.000002564 -0.000006110 0.000002887 0.000002143 -0.000017608 0.000004016 0.000000038 -0.000003330 -0.000001445 -0.000002379 -0.000004284 -0.000003388 -0.000001678 0.000007775 -0.000000860 0.000005384 0.000002741 0.000005533 -0.000010032 0.000008527 -0.000010873 0.000002720 -0.000004626 0.000010203 -0.000011031 0.000003832 -0.000011238 0.000000931 0.000009869 0.000001230 -0.000003853 -0.000002232 -0.000002779 392.9756691999999 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1,19,20;17/E:(6,7)(8,9,10,11,12,13)(16,17);/CRV:15-1,16.1,17.1;/rA:26nOCCHHHHCHHCCCCHHCsNO1O1FFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.2292,-.059,-1.2339;-1.3787,-.688,-3.5952;-.226,.2154,-4.0364;-2.1144,-.7904,-4.3977;-.9753,-1.6831,-3.3981;.366,.471,-3.1546;-.6088,1.1516,-4.45;.6581,-.4699,-5.0829;.0646,-.7627,-5.9519;1.094,-1.3803,-4.6608;-2.0612,-.2473,-2.2561;-3.0852,-1.3949,-1.8909;-2.8971,1.0667,-2.5076;1.7813,.4569,-5.5384;1.3914,1.3352,-6.0521;2.4306,.7538,-4.7193;-1.6659,.3688,1.4729;2.6718,-.2374,-6.5409;3.8164,-.5098,-6.2014;2.1894,-.5027,-7.6339;-3.6464,1.4133,-1.4227;-4.084,-1.5952,-2.7848;-2.0791,2.1179,-2.7341;-2.4457,-2.5787,-1.7593;-3.7542,1.017,-3.558;-3.6915,-1.1743,-.6883;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,19,20,1/E:(6,7)(9,10,11,12,13,14)(16,17)/CRV:16.1,17.1