Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 21-Jun-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (5D, 7F) def2SVP RM062X def2SVP FTS #popt=(modredundant,readfc,ts,noeigen,maxstep=10,gdiis) freq scrf=(smd,solvent=thf) nosymm def2svp m062x 274.16749999999996 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6235,.3933,.8985;-3.3492,1.5625,.9304;-4.6321,-.1744,1.5299;-5.3732,.6735,2.406;-6.1565,.049,2.8457;-4.7127,1.0668,3.19;-5.818,1.509,1.8495;-2.8468,-.6229,.0969;-3.4596,-1.3705,-1.0903;-2.9167,-2.3259,-1.1901;-2.7665,-.1644,-1.5214;-3.2706,.7395,-1.8724;-1.5928,-.1506,-.7017;-.9346,-1.0416,-.7559;-1.1144,.8035,-.4698;-4.5447,-1.417,-1.2015;-1.4263,-1.1219,2.1343;-.229,-2.6902,1.0178;-.1701,-1.6402,1.9886;.7043,-3.383,.7064;-1.8227,-.2441,2.8516;-1.5469,-2.7997,.6089;-2.2701,-1.8893,1.2228;.989,-1.2099,2.6828;1.919,-2.1512,3.1339;1.19,.1543,2.9148;3.0564,-1.7176,3.8119;1.7515,-3.2103,2.9444;2.3245,.5724,3.6071;.4566,.8793,2.562;3.2619,-.3592,4.0538;3.7841,-2.4525,4.1601;2.4773,1.6369,3.7923;4.1516,-.0269,4.591; /home/kwy/g16/g16 Output=/home/kwy/Working/cycloadd/TS1_alt.log chk=TS1_alt.chk #p opt=(modredundant,readfc,ts,noeigen,maxstep=10,gdiis) freq scrf=(sm 1/5=1,8=10,10=3,11=1,18=120,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. 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-0.00000 -0.00002 0.00004 -0.00001 -0.00006 -0.00008 -0.00001 -0.00015 -0.00015 -0.00015 -0.00005 -0.00008 0.00001 -0.00002 -0.00002 -0.00006 0.00002 -0.00005 -0.00002 0.00004 -0.00009 -0.00003 -0.00009 -0.00003 -0.00027 -0.00022 -0.00024 -0.00018 -0.00021 -0.00015 -0.00026 -0.00020 0.00012 0.00009 0.00006 0.00003 0.00002 -0.00010 -0.00000 -0.00012 0.00010 0.00028 0.00001 0.00019 -0.00006 -0.00006 -0.00014 -0.00015 0.00001 -0.00016 0.00004 -0.00014 -0.00008 -0.00005 -0.00027 -0.00027 -0.00006 -0.00006 0.00002 0.00009 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 2.27049 2.49197 2.85104 2.69600 2.06755 2.07490 2.07487 2.89156 3.17576 2.94359 3.39477 2.08508 2.75268 2.06315 2.06504 2.70705 2.09570 2.06410 2.58332 2.26866 2.76164 2.70259 2.27314 2.61922 2.67979 2.48061 2.64190 2.64237 2.63295 2.05764 2.63281 2.05976 2.63630 2.06212 2.63619 2.06211 2.06189 2.19018 2.15571 1.93723 2.02146 1.85404 1.91675 1.92996 1.92631 1.92621 1.91011 2.13695 1.93111 2.07445 1.88206 1.64537 1.84232 2.46922 1.85135 1.87347 2.09081 2.04453 2.02975 2.06951 2.10820 2.16703 1.80019 2.15915 1.83717 2.10232 2.03863 2.08126 2.03942 2.27089 1.83973 2.17237 2.17430 1.87266 2.23347 1.88852 2.19469 2.19996 1.90910 1.77568 1.95246 1.91424 2.09154 2.08813 2.10350 2.08338 2.09056 2.10921 2.08539 2.09279 2.10496 2.10324 2.08297 2.09694 2.10121 2.08413 2.09783 2.08954 2.09674 2.09691 -0.09520 3.05868 -2.01344 -0.97772 0.02526 2.13053 1.11615 2.15188 -3.12833 -1.02306 -3.13583 -1.05264 1.05711 -2.68879 -0.32337 1.35367 -2.56409 -0.53129 1.83413 -0.04059 -3.13120 2.65284 0.30169 -1.34495 2.58709 0.53203 -1.81912 -1.06459 -3.10662 2.90757 0.86553 2.02690 -0.01514 1.17536 -0.86667 2.67428 -1.02737 0.09485 2.67638 0.99916 -2.67227 -2.69918 -0.08742 3.11932 -0.01717 -0.00138 -3.13786 -2.04962 0.01993 1.11136 -3.10228 -3.08359 0.05288 -0.01636 3.12010 0.02942 3.09334 2.44713 -0.69039 -0.68846 2.45720 1.92593 -0.03073 3.13856 0.00660 -0.00714 -3.13910 3.13221 -0.00007 -0.00529 -3.13757 0.01275 -3.13705 -3.13858 -0.00520 0.01226 -3.13568 -3.13871 -0.00347 -0.00589 3.13465 -3.13921 0.00133 -0.00675 3.13590 3.14125 0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001558 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.894198e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 8 9 9 9 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 11 13 23 10 11 16 12 13 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2015 1.3187 1.5087 1.4267 1.0941 1.098 1.098 1.5302 1.6806 1.5577 1.7964 1.1034 1.4567 1.0918 1.0928 1.4325 1.109 1.0923 1.367 1.2005 1.4614 1.4301 1.2029 1.386 1.4181 1.3127 1.398 1.3983 1.3933 1.0889 1.3932 1.09 1.3951 1.0912 1.395 1.0912 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 3 3 3 5 5 6 1 1 1 1 9 9 11 13 8 8 10 10 11 8 9 9 12 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 8 8 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 11 13 23 13 23 23 23 10 16 11 16 16 12 12 13 13 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.4886 123.5126 110.9949 115.8208 106.2289 109.8206 110.5786 110.3695 110.3634 109.4417 122.4408 110.6496 118.8587 107.8312 94.2724 105.5579 141.4735 106.0727 107.3444 119.7939 117.1414 116.2961 118.5741 120.7942 124.1622 103.1424 123.7114 105.257 120.45 116.7975 119.2483 116.8588 130.1149 105.4049 124.4689 124.5785 107.295 127.9683 108.207 125.7447 126.0476 109.3829 101.742 111.8656 109.6802 119.8366 119.6414 120.5216 119.369 119.7802 120.8485 119.4842 119.9087 120.605 120.5071 119.3455 120.1457 120.3905 119.4117 120.1968 119.7218 120.1343 120.144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 8 2 2 2 2 3 3 3 3 1 1 1 1 1 13 13 23 23 1 23 1 1 9 9 23 23 1 1 9 9 11 11 13 13 10 10 16 16 9 9 12 12 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 11 11 13 13 13 13 13 13 23 23 23 23 23 23 23 23 11 11 11 11 13 13 13 13 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 11 13 23 9 11 13 23 5 6 7 10 16 10 16 10 16 12 12 14 15 14 15 14 15 17 22 17 22 17 22 17 22 12 13 12 13 14 15 14 15 18 24 18 24 8 22 8 22 17 24 17 24 23 23 25 26 25 26 8 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -5.4632 175.2377 -115.364 -56.019 1.4487 122.0681 63.9516 123.2966 -179.2357 -58.6163 -179.661 -60.3034 60.5769 -154.0538 -18.5231 77.5588 -146.9106 -30.4394 105.0912 -2.3265 -179.4022 151.9977 17.2833 -77.0547 148.2309 30.4884 -104.226 -60.9806 -177.984 166.6053 49.6019 116.1449 -0.8585 67.3581 -49.6453 153.2179 -58.8693 5.4307 153.3435 57.2465 -153.1044 -154.6513 -5.0021 178.7179 -0.9998 -0.0796 -179.7972 -117.4311 1.1454 63.6844 -177.7391 -176.6776 3.0389 -0.9396 178.7769 1.69 177.2384 140.2261 -39.541 -39.4421 140.7908 110.3462 -1.7656 179.8262 0.3775 -0.4088 -179.8575 179.4624 -0.004 -0.303 -179.7695 0.7303 -179.7402 -179.8271 -0.2976 0.7023 -179.6615 -179.8351 -0.1988 -0.3374 179.6019 -179.8632 0.0762 -0.3863 179.6744 179.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6235,.3933,.8985;-3.3492,1.5625,.9304;-4.6321,-.1744,1.5299;-5.3732,.6735,2.406;-6.1565,.049,2.8457;-4.7127,1.0668,3.19;-5.818,1.509,1.8495;-2.8468,-.6229,.0969;-3.4596,-1.3705,-1.0903;-2.9167,-2.3259,-1.1901;-2.7665,-.1644,-1.5214;-3.2706,.7395,-1.8724;-1.5928,-.1506,-.7017;-.9346,-1.0416,-.7559;-1.1144,.8035,-.4698;-4.5447,-1.417,-1.2015;-1.4263,-1.1219,2.1343;-.229,-2.6902,1.0178;-.1701,-1.6402,1.9886;.7043,-3.383,.7064;-1.8227,-.2441,2.8516;-1.5469,-2.7997,.6089;-2.2701,-1.8893,1.2228;.989,-1.2099,2.6828;1.919,-2.1512,3.1339;1.19,.1543,2.9148;3.0564,-1.7176,3.8119;1.7516,-3.2103,2.9444;2.3245,.5724,3.6071;.4566,.8793,2.562;3.2619,-.3592,4.0538;3.7841,-2.4525,4.1601;2.4774,1.6369,3.7923;4.1516,-.0269,4.591; 0.000000 1.201437 0.000000 1.318440 2.241021 0.000000 2.326449 2.657788 1.426727 0.000000 3.213473 3.720206 2.026078 1.094093 0.000000 2.625073 2.685203 2.074316 1.097982 1.799729 0.000000 2.639115 2.634802 2.083806 1.097957 1.799619 1.792758 0.000000 1.509414 2.392337 2.332814 3.659901 4.354488 3.987943 4.055153 0.000000 2.663287 3.563498 3.109881 4.479284 4.978055 5.082504 4.743032 1.530978 0.000000 3.500800 4.450150 3.869136 5.287953 5.694247 5.824179 5.688867 2.135769 1.103393 0.000000 2.627031 3.055080 3.576520 4.787616 5.532614 5.244124 4.845111 1.683896 1.456345 2.191918 0.000000 2.814650 2.922287 3.776912 4.767579 5.573706 5.273976 4.575385 2.431829 2.258194 3.160300 1.092878 0.000000 2.642043 2.946886 3.770745 4.962699 5.783773 5.134340 5.207259 1.559952 2.263648 2.592895 1.431659 2.231161 0.000000 3.467875 3.931389 4.432698 5.713143 6.436587 5.855709 6.094357 2.135246 2.568214 2.401421 2.170566 3.142619 1.109035 0.000000 2.887218 2.744296 4.162868 5.140411 6.081504 5.139149 5.291523 2.314518 3.257496 3.682447 2.184494 2.573069 1.092264 1.875814 0.000000 2.921530 3.853801 3.002065 4.250918 4.596417 5.048009 4.414893 2.280155 1.091784 1.864596 2.198494 2.593005 3.250732 3.656843 4.151237 0.000000 2.941237 3.514719 3.397092 4.344559 4.924654 4.087224 5.127334 2.533367 3.820225 3.836954 4.009601 4.787489 3.002324 2.932780 3.253583 4.575898 0.000000 4.587510 5.275391 5.096984 6.301144 6.780881 6.239964 7.040032 3.460542 4.077122 3.497361 4.389363 5.419246 3.356538 2.522288 3.899158 5.017189 2.267064 0.000000 4.153281 4.635110 4.718967 5.709599 6.278969 5.422760 6.468022 3.432009 4.513713 4.256570 4.608638 5.493995 3.388327 2.911197 3.592681 5.418865 1.366711 1.431258 0.000000 5.746932 6.398420 6.280971 7.501967 7.964059 7.437255 8.232762 4.538761 4.961469 4.222032 5.231506 6.280533 4.208019 3.210338 4.713620 5.920914 3.419182 1.203303 2.333700 0.000000 2.732034 3.047147 3.105554 3.694113 4.343731 3.191401 4.476569 2.963247 4.414416 4.676113 4.474399 5.037899 3.561975 3.799822 3.553986 5.021212 1.200947 3.447633 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6.658982 2.781588 3.949246 2.658719 4.656893 2.560353 4.623053 4.111449 2.159425 3.413305 1.089974 3.881471 4.306972 2.162261 0.000000 7.602622 7.536039 8.295812 8.857845 9.521540 8.154212 9.524506 7.277416 8.517878 8.335468 8.202247 8.874503 6.786255 6.411164 6.382606 9.463842 5.123291 5.179861 4.205309 5.187110 5.226412 6.399845 6.401574 2.787230 2.420943 2.419417 1.395071 3.411802 1.395010 3.410118 0.000000 8.574202 8.779422 9.117849 9.845528 10.358078 9.257898 10.643598 7.985492 9.006809 8.572970 8.957735 9.803606 7.592323 6.948280 7.467008 9.955819 5.746644 5.101485 4.583923 4.720763 6.165842 6.415420 6.754445 3.396838 2.149948 3.882740 1.091229 2.486469 3.403867 4.972685 2.160103 0.000000 6.854097 6.464744 7.677746 8.029790 8.838182 7.240669 8.508933 6.856277 8.246602 8.339701 7.668263 8.105445 6.310650 6.280219 5.620632 9.133344 5.059865 5.808956 4.582595 6.155539 4.788336 6.784169 6.449180 3.398454 3.885241 2.150585 3.404210 4.974041 1.091219 2.484055 2.160584 4.308825 0.000000 8.608544 8.471423 9.308878 9.803681 10.472714 9.048142 10.448306 8.332445 9.585570 9.412379 9.220609 9.857073 7.798847 7.440445 7.332334 10.534423 6.192746 6.248455 5.296413 6.185311 6.226484 7.485346 7.488394 3.878335 3.408836 3.407793 2.159879 4.313311 2.159928 4.311669 1.091105 2.490853 2.491789 0.000000 0.6100748 0.2145484 0.1850581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 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= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 1 -1.56562746e+00 2.02123847e+00 -1.42758250e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 6 6 7 8 8 7 7 6 6 6 6 1 6 1 6 1 1 1 -0.000007467 -0.000006066 0.000019593 0.000016324 -0.000005628 0.000005581 0.000033459 0.000010599 -0.000024993 0.000003312 -0.000005016 -0.000011186 -0.000000568 0.000000361 -0.000006352 -0.000001725 -0.000000038 -0.000003258 -0.000002175 0.000000550 -0.000008523 0.000602393 -0.001278348 0.001160334 -0.000075398 -0.000036834 -0.000074495 0.000028831 0.000007208 0.000004219 0.000012569 -0.000006426 -0.000075299 0.000008643 0.000004603 0.000003832 -0.000044403 0.000005390 0.000083359 0.000014386 -0.000005113 -0.000011716 -0.000009117 -0.000013077 -0.000001100 0.000002797 -0.000007327 -0.000000795 0.000069865 0.000061330 0.000026923 0.000001726 0.000002035 0.000018856 -0.000023096 -0.000005642 -0.000038438 0.000005529 -0.000004464 -0.000004917 -0.000015492 0.000032158 -0.000011604 0.000029844 0.000006898 -0.000003637 -0.000661909 0.001216252 -0.001127209 0.000031153 0.000018832 0.000026764 -0.000004758 -0.000003484 0.000012788 -0.000018138 -0.000011865 -0.000007694 -0.000000874 0.000001240 0.000009715 -0.000002014 0.000005243 0.000005038 0.000003426 0.000003005 0.000009217 0.000017910 -0.000005038 0.000013749 -0.000007023 0.000002636 -0.000003730 -0.000003069 0.000005186 0.000007718 -0.000001182 0.000002796 0.000001754 -0.000003759 0.000008042 0.000005507 0.001278348 0.000254018 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -1005.21620225222 -1005.21620288335 -0.000000631125 -1005.21620291349 -0.000000030138 -1005.21620291734 -0.000000003855 -1005.21620291816 -0.000000000818 -1005.21620291821 -0.000000000048 -1005.21620291822 -0.000000000016 -1005.21620292 7 9.960197866647e+02 -5.757849462489e+03 2.048558946633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652006 LenY= 14763507165 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 /home/kwy/g16/l716.exe) PT9667.400S 2023-06-21T10:15:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 0.347697 -0.255022 -0.329021 0.125507 0.076919 0.070849 0.066017 -0.423471 0.129097 0.101821 0.019040 0.133620 0.106876 0.114299 0.123104 0.113941 0.346846 0.280489 -0.356975 -0.257061 -0.235427 -0.280776 -0.202035 0.137564 -0.023624 -0.031622 -0.049543 0.039544 -0.049104 0.037467 -0.019425 0.048420 0.047834 0.046153 -0.00000 -14.81860 -14.77356 -10.70336 -10.70107 -10.68461 -10.65110 -10.64026 -10.60892 -10.60799 -10.60413 -10.59807 -10.56261 -10.56104 -10.56013 -10.55953 -10.55768 -1.23820 -1.21526 -1.16935 -1.14001 -1.12673 -1.06471 -1.04435 -0.95041 -0.86359 -0.84541 -0.83875 -0.83524 -0.80996 -0.74425 -0.73513 -0.71420 -0.70044 -0.67158 -0.65970 -0.64319 -0.62867 -0.61163 -0.59117 -0.57655 -0.57068 -0.56587 -0.54386 -0.54105 -0.53582 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2.41044 2.42972 2.44430 2.47350 2.47687 2.49997 2.51257 2.53707 2.54968 2.58670 2.59985 2.60674 2.63924 2.64679 2.65515 2.65690 2.68705 2.69654 2.70500 2.72510 2.75160 2.75329 2.75651 2.76964 2.79178 2.80412 2.80932 2.81878 2.83447 2.84626 2.85501 2.88524 2.88906 2.89557 2.90047 2.90381 2.92962 2.93393 2.94850 2.95520 2.98133 3.02399 3.03769 3.04665 3.09286 3.14052 3.20436 3.22111 3.23495 3.24043 3.26631 3.27760 3.29443 3.29938 3.37702 3.47808 3.48788 3.64646 3.67720 3.68474 3.70499 3.73654 3.75819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 0.346925 -0.255419 -0.329262 0.125559 0.076812 0.070717 0.065885 -0.423997 0.128488 0.100776 0.016859 0.132915 0.105646 0.113616 0.122526 0.113242 0.346002 0.281204 -0.356463 -0.254650 -0.233231 -0.278516 -0.200663 0.137813 -0.023675 -0.031564 -0.049449 0.039714 -0.049018 0.037681 -0.019258 0.048538 0.047976 0.046272 -0.00000 -1.52105835e+00 2.00055406e+00 -1.39899424e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8661 5.0849 -3.5559 7.3108 -89.1014 -140.9943 -114.9879 -1.1688 14.6983 1.6369 25.9265 -25.9664 0.0400 -1.1688 14.6983 1.6369 226.3777 375.4533 -580.6490 149.0245 117.5728 -151.1330 132.0624 101.4876 -184.4565 -16.6181 -4393.6839 -2120.9403 -3834.0190 -53.7703 -334.2531 47.0604 405.0804 -180.7499 429.4414 -1245.9724 -1183.6142 -851.2612 187.1314 -20.0251 -23.0130 0 -1005.2162029 7.035E-9 6.666E-6 19.2757044,-19.3054169,0.0297125,-0.8689446,10.9278207,1.2169995 C01 [X(C14H13N3O4)] -1.5210584 2.0005541 -1.3989942 -0.000001857 0.000000593 -0.000011631 0.000001174 0.000001272 -0.000008042 -0.000000873 0.000001103 -0.000005081 -0.000000469 0.000001961 -0.000009324 -0.000001592 0.000002979 -0.000007915 -0.000002217 0.000003793 -0.000007934 -0.000000351 0.000001174 -0.000010722 0.000000201 -0.000014243 0.000002737 0.000005243 -0.000000268 -0.000003953 0.000003602 -0.000008099 0.000004991 -0.000013651 -0.000002718 -0.000000747 0.000003121 -0.000006900 -0.000002870 0.000005544 -0.000005088 0.000002887 0.000012531 0.000001709 0.000006197 0.000010984 -0.000008260 -0.000008317 0.000003329 -0.000005998 -0.000003750 0.000000816 -0.000023389 -0.000012281 0.000001890 -0.000005963 0.000010429 0.000008309 0.000022124 0.000011972 0.000001948 -0.000000154 0.000007351 0.000003668 0.000004650 -0.000011076 -0.000001374 0.000002544 -0.000001407 -0.000014703 -0.000004141 0.000007812 -0.000001605 -0.000000765 0.000005775 -0.000002435 0.000003431 0.000008930 -0.000000527 0.000002844 0.000000101 -0.000002842 0.000004581 0.000007531 -0.000001692 0.000002934 0.000008969 -0.000002430 0.000004312 0.000001695 -0.000001269 0.000002272 -0.000001684 -0.000003067 0.000005270 0.000004818 -0.000003217 0.000005414 0.000010053 -0.000002563 0.000004689 -0.000000583 -0.000003627 0.000006339 0.000005068 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6187,.3935,.9022;-3.3339,1.5599,.9459;-4.6374,-.1696,1.522;-5.3785,.6791,2.3971;-6.1711,.0588,2.8261;-4.7216,1.0618,3.1893;-5.8112,1.522,1.8422;-2.8454,-.6232,.0994;-3.4583,-1.371,-1.0865;-2.917,-2.3271,-1.1878;-2.763,-.165,-1.5154;-3.2643,.7404,-1.8663;-1.5891,-.1565,-.6944;-.9323,-1.0483,-.7519;-1.1086,.796,-.4601;-4.5435,-1.4155,-1.1975;-1.4295,-1.1295,2.1415;-.231,-2.6927,1.0208;-.1715,-1.6426,1.9899;.7015,-3.3838,.7049;-1.827,-.2566,2.8635;-1.552,-2.8064,.617;-2.2745,-1.8976,1.2296;.9886,-1.2098,2.6811;1.9231,-2.1488,3.1277;1.1857,.1547,2.9146;3.0613,-1.7124,3.8026;1.7587,-3.2082,2.9372;2.321,.5755,3.6039;.4488,.8779,2.5652;3.263,-.3536,4.046;3.7925,-2.4454,4.1473;2.4709,1.6402,3.7903;4.1533,-.0192,4.5808; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 RM062X def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP 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 0 0 0 0 0 0 0 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6187,.3935,.9022;-3.3339,1.5599,.9459;-4.6374,-.1696,1.522;-5.3785,.6791,2.3971;-6.1711,.0588,2.8261;-4.7216,1.0618,3.1893;-5.8112,1.522,1.8422;-2.8454,-.6232,.0994;-3.4583,-1.371,-1.0865;-2.917,-2.3271,-1.1878;-2.763,-.165,-1.5154;-3.2643,.7404,-1.8663;-1.5891,-.1565,-.6944;-.9323,-1.0483,-.7519;-1.1086,.796,-.4601;-4.5435,-1.4155,-1.1975;-1.4295,-1.1295,2.1415;-.231,-2.6927,1.0208;-.1715,-1.6426,1.9899;.7015,-3.3838,.7049;-1.827,-.2566,2.8635;-1.552,-2.8064,.617;-2.2745,-1.8976,1.2296;.9886,-1.2098,2.6811;1.9231,-2.1488,3.1277;1.1857,.1547,2.9146;3.0613,-1.7124,3.8026;1.7587,-3.2082,2.9372;2.321,.5755,3.6039;.4488,.8779,2.5652;3.263,-.3536,4.046;3.7925,-2.4454,4.1473;2.4709,1.6402,3.7903;4.1533,-.0192,4.5808; Title Card Required 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 27 28 29 30 31 32 33 34 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "TS1_alt.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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 8 9 9 9 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 11 13 23 10 11 16 12 13 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2015 1.3187 1.5087 1.4267 1.0941 1.098 1.098 1.5302 1.6806 1.5577 1.7964 1.1034 1.4567 1.0918 1.0928 1.4325 1.109 1.0923 1.367 1.2005 1.4614 1.4301 1.2029 1.386 1.4181 1.3127 1.398 1.3983 1.3933 1.0889 1.3932 1.09 1.3951 1.0912 1.395 1.0912 1.0911 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 3 3 3 5 5 6 1 1 1 1 9 9 11 13 8 8 10 10 11 8 9 9 12 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 8 8 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 11 13 23 13 23 23 23 10 16 11 16 16 12 12 13 13 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.4886 123.5126 110.9949 115.8208 106.2289 109.8206 110.5786 110.3695 110.3634 109.4417 122.4408 110.6496 118.8587 107.8312 94.2724 105.5579 141.4735 106.0727 107.3444 119.7939 117.1414 116.2961 118.5741 120.7942 124.1622 103.1424 123.7114 105.257 120.45 116.7975 119.2483 116.8588 130.1149 105.4049 124.4689 124.5785 107.295 127.9683 108.207 125.7447 126.0476 109.3829 101.742 111.8656 109.6802 119.8366 119.6414 120.5216 119.369 119.7802 120.8485 119.4842 119.9087 120.605 120.5071 119.3455 120.1457 120.3905 119.4117 120.1968 119.7218 120.1343 120.144 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2 8 2 2 2 2 3 3 3 3 1 1 1 1 1 13 13 23 23 1 23 1 1 9 9 23 23 1 1 9 9 11 11 13 13 10 10 16 16 9 9 12 12 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 11 11 13 13 13 13 13 13 23 23 23 23 23 23 23 23 11 11 11 11 13 13 13 13 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 11 13 23 9 11 13 23 5 6 7 10 16 10 16 10 16 12 12 14 15 14 15 14 15 17 22 17 22 17 22 17 22 12 13 12 13 14 15 14 15 18 24 18 24 8 22 8 22 17 24 17 24 23 23 25 26 25 26 8 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -5.4632 175.2377 -115.364 -56.019 1.4487 122.0681 63.9516 123.2966 -179.2357 -58.6163 -179.661 -60.3034 60.5769 -154.0538 -18.5231 77.5588 -146.9106 -30.4394 105.0912 -2.3265 -179.4022 151.9977 17.2833 -77.0547 148.2309 30.4884 -104.226 -60.9806 -177.984 166.6053 49.6019 116.1449 -0.8585 67.3581 -49.6453 153.2179 -58.8693 5.4307 153.3435 57.2465 -153.1044 -154.6513 -5.0021 178.7179 -0.9998 -0.0796 -179.7972 -117.4311 1.1454 63.6844 -177.7391 -176.6776 3.0389 -0.9396 178.7769 1.69 177.2384 140.2261 -39.541 -39.4421 140.7908 110.3462 -1.7656 179.8262 0.3775 -0.4088 -179.8575 179.4624 -0.004 -0.303 -179.7695 0.7303 -179.7402 -179.8271 -0.2976 0.7023 -179.6615 -179.8351 -0.1988 -0.3374 179.6019 -179.8632 0.0762 -0.3863 179.6744 179.9803 0.041 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|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. saddle point 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. -0.05485 0.00290 0.00321 0.00446 0.00633 0.00699 0.01246 0.01494 0.01531 0.01713 0.01795 0.01821 0.01853 0.01949 0.02090 0.02427 0.02453 0.02503 0.02610 0.02808 0.03021 0.03063 0.03154 0.03395 0.03526 0.03842 0.04043 0.04112 0.04388 0.04825 0.05171 0.05229 0.06437 0.07805 0.08071 0.08265 0.08865 0.09601 0.10455 0.11003 0.11273 0.11906 0.11928 0.12243 0.13280 0.14914 0.16162 0.17486 0.17570 0.18528 0.18730 0.18971 0.19007 0.19654 0.19870 0.20404 0.22092 0.22343 0.24243 0.25117 0.25602 0.25879 0.28638 0.29539 0.29650 0.31025 0.32088 0.33412 0.34331 0.34775 0.35039 0.35120 0.35928 0.36334 0.36575 0.36637 0.36698 0.36785 0.36807 0.36858 0.36949 0.37240 0.37696 0.39753 0.39858 0.42272 0.44020 0.47523 0.49614 0.49826 0.50589 0.53664 0.53765 0.91977 0.93237 0.95832 R11 R9 R26 D62 R24 1 0.79469 -0.20322 -0.18687 -0.18490 0.14166 A43 D3 D24 D16 D48 Angle between quadratic step and forces= 63.77 degrees. 1 2 0.00042129 0.00000006 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.27049 2.49196 2.85102 2.69600 2.06755 2.07490 2.07487 2.89157 3.17581 2.94355 3.39476 2.08507 2.75270 2.06315 2.06504 2.70702 2.09571 2.06410 2.58334 2.26867 2.76167 2.70257 2.27314 2.61919 2.67979 2.48060 2.64190 2.64237 2.63295 2.05763 2.63281 2.05975 2.63630 2.06212 2.63619 2.06211 2.06189 2.19019 2.15570 1.93723 2.02145 1.85404 1.91673 1.92996 1.92631 1.92620 1.91012 2.13699 1.93120 2.07448 1.88201 1.64536 1.84233 2.46918 1.85132 1.87351 2.09080 2.04450 2.02975 2.06951 2.10826 2.16704 1.80017 2.15917 1.83708 2.10225 2.03850 2.08128 2.03957 2.27093 1.83966 2.17239 2.17430 1.87265 2.23347 1.88857 2.19466 2.19994 1.90909 1.77573 1.95242 1.91428 2.09154 2.08814 2.10350 2.08338 2.09056 2.10920 2.08539 2.09280 2.10495 2.10325 2.08297 2.09694 2.10121 2.08413 2.09783 2.08954 2.09674 2.09691 -0.09535 3.05847 -2.01348 -0.97772 0.02528 2.13049 1.11617 2.15193 -3.12825 -1.02305 -3.13568 -1.05249 1.05727 -2.68875 -0.32329 1.35366 -2.56407 -0.53127 1.83419 -0.04061 -3.13116 2.65286 0.30165 -1.34486 2.58712 0.53212 -1.81909 -1.06431 -3.10641 2.90781 0.86572 2.02711 -0.01498 1.17562 -0.86647 2.67416 -1.02746 0.09478 2.67635 0.99914 -2.67218 -2.69917 -0.08730 3.11922 -0.01745 -0.00139 -3.13805 -2.04956 0.01999 1.11150 -3.10213 -3.08361 0.05304 -0.01640 3.12025 0.02950 3.09339 2.44741 -0.69012 -0.68840 2.45726 1.92590 -0.03081 3.13856 0.00659 -0.00714 -3.13911 3.13221 -0.00007 -0.00529 -3.13757 0.01275 -3.13706 -3.13857 -0.00519 0.01226 -3.13568 -3.13871 -0.00347 -0.00589 3.13464 -3.13920 0.00133 -0.00674 3.13591 3.14125 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00016 0.00023 0.00010 0.00004 0.00001 0.00010 0.00003 -0.00004 -0.00006 0.00003 -0.00011 -0.00011 -0.00010 -0.00006 -0.00010 0.00003 -0.00001 0.00000 -0.00004 0.00002 -0.00008 0.00003 0.00006 -0.00006 -0.00003 -0.00009 -0.00006 -0.00031 -0.00025 -0.00029 -0.00022 -0.00021 -0.00015 -0.00029 -0.00022 0.00017 0.00012 0.00009 0.00003 0.00004 -0.00008 -0.00000 -0.00013 0.00019 0.00035 0.00007 0.00023 -0.00010 -0.00013 -0.00021 -0.00024 -0.00002 -0.00019 0.00001 -0.00016 -0.00009 -0.00006 -0.00035 -0.00034 -0.00016 -0.00015 0.00003 0.00014 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00006 0.00003 0.00004 0.00001 -0.00004 0.00000 -0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -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 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00011 -0.00005 0.00010 0.00000 -0.00004 0.00002 0.00004 -0.00006 0.00001 0.00004 0.00001 -0.00000 -0.00008 -0.00001 0.00002 -0.00004 0.00011 0.00006 0.00010 -0.00001 -0.00014 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00016 0.00023 0.00010 0.00004 0.00001 0.00010 0.00003 -0.00004 -0.00006 0.00003 -0.00011 -0.00011 -0.00010 -0.00006 -0.00010 0.00003 -0.00001 0.00000 -0.00004 0.00002 -0.00008 0.00003 0.00006 -0.00006 -0.00003 -0.00009 -0.00006 -0.00031 -0.00025 -0.00029 -0.00022 -0.00021 -0.00015 -0.00029 -0.00022 0.00017 0.00012 0.00009 0.00003 0.00004 -0.00008 -0.00000 -0.00013 0.00019 0.00035 0.00007 0.00023 -0.00010 -0.00013 -0.00021 -0.00024 -0.00002 -0.00019 0.00001 -0.00016 -0.00009 -0.00006 -0.00035 -0.00034 -0.00016 -0.00015 0.00003 0.00014 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 2.27049 2.49197 2.85104 2.69600 2.06755 2.07490 2.07487 2.89159 3.17576 2.94358 3.39480 2.08508 2.75266 2.06315 2.06504 2.70706 2.09569 2.06410 2.58332 2.26867 2.76164 2.70259 2.27314 2.61922 2.67979 2.48060 2.64190 2.64236 2.63295 2.05764 2.63281 2.05976 2.63630 2.06212 2.63619 2.06211 2.06189 2.19018 2.15570 1.93724 2.02146 1.85404 1.91675 1.92996 1.92631 1.92621 1.91011 2.13695 1.93109 2.07443 1.88211 1.64537 1.84229 2.46919 1.85135 1.87345 2.09081 2.04455 2.02976 2.06950 2.10818 2.16702 1.80020 2.15913 1.83719 2.10231 2.03860 2.08127 2.03943 2.27090 1.83971 2.17238 2.17430 1.87266 2.23347 1.88854 2.19469 2.19994 1.90909 1.77564 1.95245 1.91426 2.09153 2.08814 2.10351 2.08338 2.09055 2.10921 2.08539 2.09279 2.10497 2.10324 2.08298 2.09694 2.10121 2.08413 2.09783 2.08954 2.09673 2.09691 -0.09519 3.05871 -2.01338 -0.97768 0.02530 2.13059 1.11620 2.15189 -3.12832 -1.02302 -3.13578 -1.05260 1.05716 -2.68880 -0.32339 1.35369 -2.56408 -0.53127 1.83415 -0.04059 -3.13124 2.65289 0.30171 -1.34492 2.58709 0.53203 -1.81915 -1.06462 -3.10665 2.90752 0.86549 2.02690 -0.01513 1.17533 -0.86670 2.67433 -1.02734 0.09487 2.67638 0.99918 -2.67226 -2.69918 -0.08743 3.11940 -0.01710 -0.00132 -3.13782 -2.04966 0.01986 1.11129 -3.10237 -3.08363 0.05285 -0.01639 3.12009 0.02940 3.09333 2.44706 -0.69046 -0.68855 2.45711 1.92593 -0.03068 3.13856 0.00660 -0.00714 -3.13910 3.13220 -0.00008 -0.00529 -3.13757 0.01275 -3.13705 -3.13858 -0.00520 0.01226 -3.13568 -3.13871 -0.00347 -0.00589 3.13465 -3.13921 0.00133 -0.00675 3.13590 3.14125 0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001793 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.335870e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 8 9 9 9 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 11 13 23 10 11 16 12 13 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2015 1.3187 1.5087 1.4267 1.0941 1.098 1.098 1.5302 1.6806 1.5577 1.7964 1.1034 1.4567 1.0918 1.0928 1.4325 1.109 1.0923 1.367 1.2005 1.4614 1.4301 1.2029 1.386 1.4181 1.3127 1.398 1.3983 1.3933 1.0889 1.3932 1.09 1.3951 1.0912 1.395 1.0912 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 3 3 3 5 5 6 1 1 1 1 9 9 11 13 8 8 10 10 11 8 9 9 12 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 8 8 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 11 13 23 13 23 23 23 10 16 11 16 16 12 12 13 13 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.4886 123.5126 110.9949 115.8208 106.2289 109.8206 110.5786 110.3695 110.3634 109.4417 122.4408 110.6496 118.8587 107.8312 94.2724 105.5579 141.4735 106.0727 107.3444 119.7939 117.1414 116.2961 118.5741 120.7942 124.1622 103.1424 123.7114 105.257 120.45 116.7975 119.2483 116.8588 130.1149 105.4049 124.4689 124.5785 107.295 127.9683 108.207 125.7447 126.0476 109.3829 101.742 111.8656 109.6802 119.8366 119.6414 120.5216 119.369 119.7802 120.8485 119.4842 119.9087 120.605 120.5071 119.3455 120.1457 120.3905 119.4117 120.1968 119.7218 120.1343 120.144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 8 2 2 2 2 3 3 3 3 1 1 1 1 1 13 13 23 23 1 23 1 1 9 9 23 23 1 1 9 9 11 11 13 13 10 10 16 16 9 9 12 12 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 11 11 13 13 13 13 13 13 23 23 23 23 23 23 23 23 11 11 11 11 13 13 13 13 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 11 13 23 9 11 13 23 5 6 7 10 16 10 16 10 16 12 12 14 15 14 15 14 15 17 22 17 22 17 22 17 22 12 13 12 13 14 15 14 15 18 24 18 24 8 22 8 22 17 24 17 24 23 23 25 26 25 26 8 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -5.4632 175.2377 -115.364 -56.019 1.4487 122.0681 63.9516 123.2966 -179.2357 -58.6163 -179.661 -60.3034 60.5769 -154.0538 -18.5231 77.5588 -146.9106 -30.4394 105.0912 -2.3265 -179.4022 151.9977 17.2833 -77.0547 148.2309 30.4884 -104.226 -60.9806 -177.984 166.6053 49.6019 116.1449 -0.8585 67.3581 -49.6453 153.2179 -58.8693 5.4307 153.3435 57.2465 -153.1044 -154.6513 -5.0021 178.7179 -0.9998 -0.0796 -179.7972 -117.4311 1.1454 63.6844 -177.7391 -176.6776 3.0389 -0.9396 178.7769 1.69 177.2384 140.2261 -39.541 -39.4421 140.7908 110.3462 -1.7656 179.8262 0.3775 -0.4088 -179.8575 179.4624 -0.004 -0.303 -179.7695 0.7303 -179.7402 -179.8271 -0.2976 0.7023 -179.6615 -179.8351 -0.1988 -0.3374 179.6019 -179.8632 0.0762 -0.3863 179.6744 179.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.201490 0.000000 1.318689 2.241010 0.000000 2.326620 2.657430 1.426663 0.000000 3.213698 3.719918 2.026054 1.094100 0.000000 2.625614 2.684497 2.074429 1.097992 1.799703 0.000000 2.639014 2.634723 2.083771 1.097975 1.799622 1.792673 0.000000 1.508696 2.391941 2.332535 3.659507 4.354275 3.988321 4.054093 0.000000 2.663504 3.568863 3.104532 4.475022 4.971093 5.079094 4.741698 1.530152 0.000000 3.501769 4.453750 3.867555 5.286620 5.691484 5.822431 5.689822 2.136685 1.103371 0.000000 2.624643 3.059292 3.569182 4.781291 5.523875 5.241665 4.838534 1.680569 1.456665 2.192193 0.000000 2.812530 2.929990 3.767498 4.759194 5.561683 5.271235 4.566299 2.428756 2.259146 3.160773 1.092773 0.000000 2.640260 2.946400 3.768917 4.961374 5.782260 5.136145 5.203695 1.557662 2.263362 2.591968 1.432493 2.232444 0.000000 3.468637 3.931031 4.435123 5.715653 6.439871 5.860381 6.094243 2.136668 2.568447 2.400935 2.171258 3.143088 1.109003 0.000000 2.884208 2.740929 4.160969 5.139016 6.080400 5.142253 5.286091 2.311680 3.257248 3.681546 2.184970 2.574333 1.092276 1.875500 0.000000 2.921766 3.861459 2.992852 4.243366 4.583884 5.041156 4.413245 2.278923 1.091771 1.864596 2.198896 2.594561 3.250678 3.657100 4.151321 0.000000 2.940824 3.505668 3.405307 4.351062 4.935941 4.091204 5.130334 2.536024 3.820341 3.838187 4.010163 4.788052 3.002455 2.936945 3.252562 4.574787 0.000000 4.584248 5.264849 5.102315 6.305597 6.790737 6.242131 7.041153 3.459299 4.074718 3.496614 4.385452 5.414956 3.349405 2.517617 3.890268 5.014996 2.266241 0.000000 4.148783 4.620322 4.725804 5.715760 6.291998 5.427365 6.468682 3.429708 4.510154 4.254916 4.602814 5.487601 3.379865 2.906784 3.581543 5.415364 1.367047 1.430140 0.000000 5.742042 6.386162 6.285102 7.505842 7.973889 7.439464 8.232642 4.535167 4.956257 4.218102 5.224220 6.272685 4.197617 3.200953 4.701497 5.916382 3.418571 1.202894 2.333436 0.000000 2.734948 3.041075 3.115401 3.702268 4.355688 3.197383 4.481186 2.968487 4.416589 4.678540 4.478759 5.042904 3.567292 3.807686 3.559610 5.021470 1.200526 3.446339 2.329158 4.564218 0.000000 3.819901 4.727348 4.158261 5.473536 5.867254 5.623666 6.194935 2.589741 2.931935 2.313070 3.604174 4.655933 2.956812 2.312734 3.785983 3.765129 2.269565 1.386018 2.268244 2.327971 3.409338 0.000000 2.676410 3.627302 2.941880 4.199699 4.643190 4.311230 4.957581 1.796430 2.653875 2.537948 3.282554 4.186026 2.683820 2.539519 3.386733 3.357341 1.461411 2.202681 2.250763 3.367611 2.358578 1.312675 0.000000 5.192557 5.419099 5.837602 6.647509 7.272657 6.166450 7.375945 4.659277 5.830645 5.609901 5.725056 6.524450 4.375837 3.937188 4.276511 6.759510 2.478858 2.538330 1.418085 2.951981 2.978155 3.642028 3.637059 0.000000 6.490623 6.793486 7.038167 7.864160 8.395241 7.379967 8.657223 5.851218 6.879308 6.487113 6.888624 7.758608 5.559990 4.941265 5.543968 7.814297 3.640224 3.061897 2.436841 2.981246 4.208704 4.337354 4.613705 1.398034 0.000000 5.214357 5.126175 5.996093 6.605462 7.357942 5.982866 7.209491 4.977999 6.316980 6.310460 5.942989 6.557588 4.563057 4.401875 4.130845 7.224946 3.014316 3.701534 2.434648 4.199807 3.041075 4.641343 4.361724 1.398282 2.428019 0.000000 7.580888 7.730973 8.176248 8.884000 9.451292 8.285272 9.645012 7.056130 8.156327 7.811677 8.037256 8.841092 6.653584 6.093730 6.469236 9.106205 4.823454 4.420237 3.706960 4.237688 5.186156 5.712022 5.926686 2.409643 1.393296 2.791517 0.000000 6.784557 7.255009 7.221216 8.145131 8.577100 7.764703 8.993216 5.994415 6.839839 6.297206 7.037910 7.993426 5.805966 5.051388 5.983038 7.747797 3.888229 2.810237 2.659705 2.476299 4.644793 4.062740 4.571730 2.156902 1.088853 3.411420 2.163958 0.000000 6.527859 6.325553 7.301297 7.794241 8.543277 7.071564 8.374538 6.356905 7.693498 7.669592 7.252740 7.819532 5.856644 5.673945 5.322319 8.610463 4.371690 4.885294 3.706414 5.167481 4.294931 5.946312 5.733460 2.411207 2.794032 1.393222 2.412887 3.882846 0.000000 4.421014 4.170937 5.296715 5.833161 6.675475 5.211200 6.334499 4.380142 5.801637 5.973821 5.296671 5.783087 3.981015 4.076893 3.403687 6.658982 2.781588 3.949246 2.658719 4.656893 2.560353 4.623053 4.111449 2.159425 3.413305 1.089974 3.881471 4.306972 2.162261 0.000000 7.602622 7.536039 8.295812 8.857845 9.521540 8.154212 9.524506 7.277416 8.517878 8.335468 8.202247 8.874503 6.786255 6.411164 6.382606 9.463842 5.123291 5.179861 4.205309 5.187110 5.226412 6.399845 6.401574 2.787230 2.420943 2.419417 1.395071 3.411802 1.395010 3.410118 0.000000 8.574202 8.779422 9.117849 9.845528 10.358078 9.257898 10.643598 7.985492 9.006809 8.572970 8.957735 9.803606 7.592323 6.948280 7.467008 9.955819 5.746644 5.101485 4.583923 4.720763 6.165842 6.415420 6.754445 3.396838 2.149948 3.882740 1.091229 2.486469 3.403867 4.972685 2.160103 0.000000 6.854097 6.464744 7.677746 8.029790 8.838182 7.240669 8.508933 6.856277 8.246602 8.339701 7.668263 8.105445 6.310650 6.280219 5.620632 9.133344 5.059865 5.808956 4.582595 6.155539 4.788336 6.784169 6.449180 3.398454 3.885241 2.150585 3.404210 4.974041 1.091219 2.484055 2.160584 4.308825 0.000000 8.608544 8.471423 9.308878 9.803681 10.472714 9.048142 10.448306 8.332445 9.585570 9.412379 9.220609 9.857073 7.798847 7.440445 7.332334 10.534423 6.192746 6.248455 5.296413 6.185311 6.226484 7.485346 7.488394 3.878335 3.408836 3.407793 2.159879 4.313311 2.159928 4.311669 1.091105 2.490853 2.491789 0.000000 0.6100748 0.2145484 0.1850581 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= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1005.21620291823 -1005.21620292 1 9.960197847023e+02 -5.757849459936e+03 2.048558946042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652006 LenY= 14763507165 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10266 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2115573154. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 1.42D+02 4.85D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.43D+01 7.46D-01. 102 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 3.80D-01 7.33D-02. 102 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 4.48D-03 9.04D-03. 102 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 3.34D-05 5.91D-04. 102 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.42D-07 4.01D-05. 81 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 5.15D-10 1.57D-06. 13 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 1.48D-12 9.54D-08. 3 vectors produced by pass 8 Test12= 2.13D-14 1.00D-09 XBig12= 3.99D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 709 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.302 -44.815 241.113 77.200 -17.732 221.347 249.910 -39.739 264.359 45.991 -14.477 211.188 (Enter /home/kwy/g16/l716.exe) PT5095.900S 2023-06-21T10:20:20.000 -14.81860 -14.77356 -10.70336 -10.70107 -10.68461 -10.65110 -10.64026 -10.60892 -10.60799 -10.60413 -10.59807 -10.56261 -10.56104 -10.56013 -10.55953 -10.55768 -1.23820 -1.21526 -1.16935 -1.14001 -1.12673 -1.06471 -1.04435 -0.95041 -0.86359 -0.84541 -0.83875 -0.83524 -0.80996 -0.74425 -0.73513 -0.71420 -0.70044 -0.67158 -0.65970 -0.64319 -0.62867 -0.61163 -0.59117 -0.57655 -0.57068 -0.56587 -0.54386 -0.54105 -0.53582 -0.52958 -0.52030 -0.50890 -0.50414 -0.49033 -0.48767 -0.48142 -0.47245 -0.46727 -0.45782 -0.44773 -0.43073 -0.43043 -0.42079 -0.41422 -0.41072 -0.39839 -0.38019 -0.37574 -0.37095 -0.36984 -0.32508 -0.31274 -0.29700 -0.26503 -0.07661 0.01271 0.02263 0.02880 0.07013 0.09454 0.10798 0.11776 0.12957 0.13176 0.14312 0.14977 0.15715 0.16521 0.17488 0.17727 0.17918 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3.20436 3.22111 3.23495 3.24043 3.26631 3.27760 3.29443 3.29938 3.37702 3.47808 3.48788 3.64646 3.67720 3.68474 3.70499 3.73654 3.75819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 0.346925 -0.255419 -0.329263 0.125559 0.076812 0.070717 0.065885 -0.423998 0.128487 0.100776 0.016860 0.132915 0.105646 0.113616 0.122526 0.113242 0.346001 0.281203 -0.356463 -0.254650 -0.233231 -0.278516 -0.200664 0.137813 -0.023675 -0.031564 -0.049449 0.039714 -0.049018 0.037681 -0.019258 0.048538 0.047976 0.046272 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 8 9 11 13 17 18 19 20 21 22 23 24 25 26 27 29 31 C O O C C C C C C C N O O N N C C C C C C 0.346925 -0.255419 -0.329263 0.338974 -0.423998 0.342506 0.149775 0.341788 0.346001 0.281203 -0.356463 -0.254650 -0.233231 -0.278516 -0.200664 0.137813 0.016040 0.006117 -0.000911 -0.001042 0.027014 0.00000 -1.52105835e+00 2.00055732e+00 -1.39899740e+00 2.76302086e+02 -4.48151351e+01 2.41112736e+02 7.71997713e+01 -1.77323923e+01 2.21346529e+02 -510.4158 -14.0750 -1.0934 -0.0005 0.0006 0.0008 11.0249 29.0012 36.4448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -510.4155 28.3907 35.4846 45.4938 55.7660 97.8741 107.2721 119.3823 152.2778 166.4971 172.1527 176.7404 205.8801 242.8127 273.2658 283.6952 310.4948 328.6828 386.8931 390.4845 422.4874 432.9383 476.1141 505.9504 529.0760 550.8833 609.9804 625.8145 660.7327 709.7412 724.3562 738.3522 756.0245 767.3802 771.8539 794.6710 804.8536 835.4095 862.3699 868.9227 904.6026 920.3956 957.3150 973.0207 985.9796 1003.3945 1018.6500 1020.1216 1046.8919 1060.8266 1061.0733 1076.2700 1099.2981 1121.1014 1127.6799 1143.2360 1151.6866 1175.8850 1176.6793 1177.9166 1188.1581 1202.2936 1245.2593 1257.1131 1277.6103 1330.3730 1339.7615 1359.3292 1368.0960 1398.3086 1451.5370 1461.0348 1466.6214 1467.6194 1480.0818 1486.6344 1496.7991 1552.0516 1680.2682 1695.4670 1865.4193 1889.2639 1920.5604 2986.0897 3061.5292 3086.1195 3186.6175 3218.3721 3223.6130 3226.7310 3233.0475 3236.1698 3243.7149 3245.2340 3246.4439 3258.2406 12.1514 4.5366 5.1437 4.5553 5.0586 7.1099 4.1947 3.8579 1.5573 2.6503 7.1170 5.4020 3.4488 5.6248 5.0293 5.0913 8.2420 4.2394 6.4028 5.6805 2.8872 2.3095 7.5892 7.2247 3.2242 3.8804 4.1764 5.9862 8.3807 5.6330 1.9020 7.1617 7.5293 5.4964 4.0351 4.0348 2.9766 8.9418 6.1482 1.2523 1.4570 1.7801 1.4652 1.2154 9.2811 1.3158 2.4665 1.9789 1.3454 2.2605 2.0116 2.5145 1.7115 1.4423 2.9423 1.3559 1.0994 1.2986 1.1204 1.4229 5.2263 1.7063 2.3629 3.0539 3.6413 1.5484 5.9733 5.2597 1.3219 2.8397 5.2502 1.0420 1.3822 1.1075 2.0937 1.8060 2.7125 3.2641 6.9645 6.6248 12.9502 12.2865 12.9655 1.0708 1.0661 1.0318 1.1093 1.0877 1.1091 1.0927 1.0959 1.0979 1.1043 1.0978 1.1084 1.0961 1.8652 0.0022 0.0038 0.0056 0.0093 0.0401 0.0284 0.0324 0.0213 0.0433 0.1243 0.0994 0.0861 0.1954 0.2213 0.2414 0.4682 0.2698 0.5647 0.5103 0.3036 0.2550 1.0136 1.0896 0.5318 0.6938 0.9155 1.3813 2.1557 1.6718 0.5880 2.3003 2.5356 1.9070 1.4164 1.5012 1.1361 3.6768 2.6939 0.5571 0.7025 0.8885 0.7911 0.6780 5.3160 0.7805 1.5079 1.2133 0.8687 1.4988 1.3344 1.7161 1.2186 1.0681 2.2045 1.0441 0.8591 1.0579 0.9140 1.1632 4.3471 1.4532 2.1588 2.8435 3.5019 1.6146 6.3171 5.7262 1.4578 3.2713 6.5176 1.3105 1.7517 1.4055 2.7024 2.3516 3.5805 4.6326 11.5850 11.2202 26.5509 25.8382 28.1770 5.6254 5.8873 5.7901 6.6371 6.6381 6.7904 6.7033 6.7492 6.7744 6.8458 6.8118 6.8829 6.8560 1923.6339 1.9158 3.5119 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