Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 23-Feb-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (5D, 7F) def2SVP RM062X def2SVP FOpt #p opt 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:-4.1494,.3651,.8906;-4.3736,.7939,1.9905;-4.7456,.8301,-.2117;-5.7027,1.868,-.0194;-6.0253,2.1826,-1.0157;-6.5673,1.4868,.5531;-5.2528,2.713,.5192;-3.1996,-.7523,.5813;-2.7814,-.996,-.8587;-2.4768,-2.0419,-.9842;-1.6148,-.1111,-1.1286;-1.7035,.9181,-1.4864;-2.7284,-1.4769,1.6057;-2.0491,-2.3145,1.4354;-3.0358,-1.2402,2.6217;-3.5971,-.7493,-1.5485;.7405,.4327,-.9312;1.2585,-1.6549,-.1225;1.7414,-.3123,-.4295;1.9865,-2.52,.2916;.6639,1.5504,-1.3428;-.0659,-1.7086,-.378;-.4155,-.4984,-.8447;3.0524,.1672,-.1559;3.6808,-.2052,1.0371;3.6837,1.0304,-1.0542;4.9516,.2875,1.3212;3.1771,-.8759,1.7319;4.9499,1.5271,-.7495;3.184,1.3159,-1.98;5.5883,1.1555,.4332;5.4467,-.006,2.2485;5.4423,2.2012,-1.4524;6.5841,1.5374,.6585; /home/kwy/g16/g16 Output=/home/kwy/Downloads/R_IM2.log chk=R_IM2.chk #p opt freq scrf=(smd,solvent=thf) nosymm def2svp m062x 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=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 1/18=20,19=15,26=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 1/18=20,19=15,26=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. 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 1 1 1 3 4 4 4 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 13 10 11 16 12 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2016 1.3367 1.4988 1.4249 1.0934 1.1048 1.0984 1.519 1.3403 1.0966 1.4889 1.0964 1.0933 1.2919 1.0917 1.0876 1.3449 1.1935 1.4868 1.4595 1.2041 1.3499 1.4225 1.3434 1.3988 1.3966 1.3924 1.0891 1.3939 1.0901 1.3955 1.0914 1.3944 1.0913 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 12 8 8 14 19 19 21 19 19 20 17 17 18 18 11 11 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 9 9 9 9 9 9 11 11 11 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 13 13 10 11 16 11 16 16 12 23 23 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 34 123.1957 124.9737 111.8247 116.2117 106.5462 110.1399 110.5716 109.9124 110.2582 109.3805 119.317 117.9092 122.7525 109.7521 106.9914 110.8287 109.1681 110.4423 109.5819 123.7289 120.6266 115.4308 120.9502 119.8005 119.2431 134.0384 102.126 123.8232 122.2236 108.7486 129.0276 109.9875 124.815 125.073 106.5752 121.4198 126.0154 112.4565 119.2217 120.0815 120.6712 119.3259 120.0238 120.6501 119.3575 120.0621 120.5789 120.444 119.4894 120.0657 120.4191 119.288 120.2889 119.7767 120.2075 120.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 9 9 8 8 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 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 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 4 4 4 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 23 23 23 23 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 13 9 13 5 6 7 10 11 16 10 11 16 14 15 14 15 12 23 12 23 12 23 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 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 -1.1237 178.029 -166.8007 11.5678 14.0647 -167.5669 175.4111 -65.4197 55.5889 -155.2619 86.4105 -33.0093 26.4524 -91.8751 148.7051 178.8022 -0.2842 -2.8893 178.0243 -88.1743 86.2663 153.1183 -32.4411 32.0461 -153.5133 -171.5281 4.3947 3.3535 179.2763 -178.0832 5.8069 3.2101 -172.8998 173.8206 -2.6116 -5.0603 178.5075 177.136 -6.7663 -3.0317 173.066 1.2156 -178.967 136.6779 -41.4941 -38.8542 142.9739 -175.4154 0.8202 -178.5393 1.5916 -0.3784 179.7525 177.8375 -1.7218 -0.3076 -179.8669 0.6808 -179.6498 -179.451 0.2183 0.6993 179.9738 -179.7436 -0.4692 -0.2956 -179.8779 -179.9631 0.4546 -0.4025 179.1807 -179.6696 -0.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00462 0.00672 0.00857 0.01171 0.01381 0.01420 0.01479 0.01738 0.01806 0.01921 0.02123 0.02146 0.02152 0.02159 0.02162 0.02166 0.02167 0.02178 0.02262 0.02520 0.02829 0.02962 0.03466 0.03910 0.05737 0.06459 0.06688 0.07105 0.09687 0.10244 0.10594 0.13003 0.15820 0.15963 0.15987 0.15994 0.16000 0.16000 0.16001 0.16006 0.16023 0.16042 0.16186 0.19619 0.21971 0.22011 0.22243 0.23491 0.24245 0.24683 0.24959 0.24993 0.25001 0.25047 0.25063 0.25159 0.25395 0.25616 0.27175 0.29699 0.31133 0.32524 0.33463 0.33860 0.34060 0.34229 0.34398 0.34431 0.34578 0.34650 0.34669 0.34803 0.34814 0.34927 0.35032 0.35586 0.36058 0.36709 0.41905 0.42080 0.42157 0.42252 0.45992 0.46307 0.46379 0.46801 0.50568 0.53902 0.56372 0.57117 0.57982 0.70689 1.02957 1.04110 1.08219 -2.44198549e-09 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 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 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 2.27307 2.52676 2.82905 2.69210 2.06824 2.07534 2.07528 2.86644 2.52218 2.07725 2.81145 2.07229 2.06337 2.44072 2.06278 2.06417 2.54159 2.25558 2.80963 2.76046 2.27515 2.55327 2.68481 2.53681 2.64056 2.64023 2.63232 2.05757 2.63309 2.06001 2.63664 2.06194 2.63577 2.06183 2.06184 2.15081 2.18554 1.94682 2.02753 1.85630 1.92702 1.92795 1.92408 1.92428 1.90405 2.06139 2.06525 2.15626 1.89848 1.92882 1.92534 1.89535 1.91683 1.89881 2.16297 2.10439 2.01555 2.11546 2.09312 2.07460 2.33937 1.78295 2.16087 2.13036 1.89938 2.25344 1.91870 2.17939 2.18480 1.85799 2.11390 2.20365 1.96563 2.08606 2.08997 2.10714 2.08150 2.09096 2.11069 2.08364 2.09632 2.10321 2.10263 2.08323 2.09729 2.10039 2.08445 2.09831 2.09095 2.09607 2.09617 0.00268 -3.13281 3.07051 -0.09619 -0.07732 3.03916 3.13663 -1.05913 1.04846 -2.99817 1.20580 -0.89471 0.16995 -1.90927 2.27341 -3.11756 0.02190 -0.00254 3.13692 -1.77003 1.34575 2.43205 -0.73536 0.34629 -2.82112 -3.12092 0.02357 -0.00306 3.14144 -3.12936 -0.01294 0.01326 3.12968 3.13718 -0.00695 -0.00353 3.13553 3.12535 0.00902 -0.01627 -3.13259 0.01099 -3.13063 2.42508 -0.71292 -0.74547 2.39972 3.13607 -0.00283 3.14008 0.00646 -0.00514 -3.13877 3.13040 -0.00699 -0.00755 3.13824 0.01203 -3.13719 -3.13762 -0.00366 0.01349 -3.13629 -3.13231 0.00109 -0.00619 3.13541 -3.14009 0.00151 -0.00672 3.13487 -3.14006 0.00153 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 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 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00001 -0.00004 0.00002 -0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00015 -0.00018 -0.00012 -0.00014 0.00036 0.00038 0.00037 -0.00011 -0.00006 -0.00009 -0.00008 -0.00004 -0.00007 0.00003 0.00002 0.00001 -0.00000 0.00017 0.00015 0.00021 0.00019 0.00021 0.00018 -0.00006 -0.00011 -0.00008 -0.00013 0.00002 0.00001 0.00004 0.00003 -0.00007 -0.00003 -0.00005 -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 0.00002 0.00000 0.00006 0.00006 0.00005 0.00005 0.00005 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 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 2.27307 2.52675 2.82903 2.69211 2.06824 2.07533 2.07528 2.86643 2.52218 2.07725 2.81144 2.07230 2.06337 2.44072 2.06278 2.06417 2.54159 2.25558 2.80964 2.76046 2.27516 2.55327 2.68482 2.53682 2.64055 2.64024 2.63233 2.05757 2.63309 2.06001 2.63663 2.06194 2.63578 2.06183 2.06184 2.15082 2.18554 1.94681 2.02752 1.85630 1.92702 1.92793 1.92409 1.92428 1.90406 2.06140 2.06526 2.15623 1.89845 1.92885 1.92534 1.89532 1.91685 1.89881 2.16301 2.10436 2.01555 2.11547 2.09312 2.07459 2.33937 1.78295 2.16086 2.13037 1.89938 2.25344 1.91869 2.17939 2.18480 1.85800 2.11390 2.20365 1.96562 2.08606 2.08998 2.10714 2.08150 2.09096 2.11069 2.08365 2.09632 2.10321 2.10263 2.08323 2.09729 2.10039 2.08445 2.09831 2.09095 2.09607 2.09617 0.00270 -3.13283 3.07036 -0.09637 -0.07744 3.03902 3.13700 -1.05876 1.04884 -2.99827 1.20574 -0.89480 0.16986 -1.90931 2.27334 -3.11753 0.02192 -0.00253 3.13691 -1.76985 1.34590 2.43226 -0.73517 0.34650 -2.82094 -3.12098 0.02347 -0.00314 3.14131 -3.12934 -0.01293 0.01330 3.12971 3.13711 -0.00698 -0.00357 3.13552 3.12532 0.00901 -0.01632 -3.13263 0.01102 -3.13062 2.42514 -0.71285 -0.74541 2.39977 3.13611 -0.00283 3.14008 0.00646 -0.00514 -3.13876 3.13041 -0.00700 -0.00755 3.13823 0.01203 -3.13719 -3.13762 -0.00366 0.01349 -3.13630 -3.13231 0.00109 -0.00619 3.13540 -3.14009 0.00150 -0.00672 3.13487 -3.14006 0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000564 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.292820e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 4 4 4 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 13 10 11 16 12 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2029 1.3371 1.4971 1.4246 1.0945 1.0982 1.0982 1.5169 1.3347 1.0992 1.4878 1.0966 1.0919 1.2916 1.0916 1.0923 1.345 1.1936 1.4868 1.4608 1.204 1.3511 1.4207 1.3424 1.3973 1.3972 1.393 1.0888 1.3934 1.0901 1.3952 1.0911 1.3948 1.0911 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 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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 12 8 8 14 19 19 21 19 19 20 17 17 18 18 11 11 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 9 9 9 9 9 9 11 11 11 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 13 13 10 11 16 11 16 16 12 23 23 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 34 123.2325 125.2222 111.5443 116.1691 106.3584 110.41 110.4633 110.2414 110.2529 109.0941 118.1088 118.3299 123.5445 108.7749 110.513 110.3136 108.5957 109.8263 108.794 123.9292 120.5729 115.4827 121.2072 119.9268 118.8659 134.0358 102.1553 123.8089 122.0607 108.8264 129.1128 109.9332 124.8699 125.1798 106.4552 121.1177 126.2598 112.6224 119.5226 119.7467 120.7304 119.2613 119.8033 120.9337 119.384 120.1102 120.5053 120.472 119.3605 120.1661 120.3435 119.4304 120.2244 119.8026 120.0959 120.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 9 9 8 8 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 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 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 4 4 4 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 23 23 23 23 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 13 9 13 5 6 7 10 11 16 10 11 16 14 15 14 15 12 23 12 23 12 23 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 0.1537 -179.4971 175.9275 -5.5113 -4.4301 174.1311 179.7159 -60.6839 60.0726 -171.7823 69.0875 -51.2631 9.7373 -109.3929 130.2565 -178.6229 1.2549 -0.1456 179.7321 -101.415 77.106 139.3462 -42.1328 19.8409 -161.6382 -178.8158 1.3506 -0.1752 179.9912 -179.2992 -0.7415 0.7597 179.3173 179.747 -0.3984 -0.2021 179.6526 179.0691 0.517 -0.9323 -179.4845 0.63 -179.3716 138.9468 -40.8472 -42.7122 137.4938 179.6834 -0.1623 179.9133 0.37 -0.2947 -179.838 179.3589 -0.4005 -0.4326 179.8079 0.6895 -179.7478 -179.7725 -0.2098 0.7731 -179.6963 -179.4684 0.0622 -0.3546 179.6456 -179.9137 0.0864 -0.3853 179.6146 -179.9121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:-4.1494,.3651,.8906;-4.3736,.7939,1.9905;-4.7456,.8301,-.2117;-5.7027,1.868,-.0194;-6.0253,2.1826,-1.0157;-6.5673,1.4868,.5531;-5.2528,2.713,.5192;-3.1996,-.7523,.5812;-2.7814,-.996,-.8587;-2.4767,-2.0419,-.9842;-1.6149,-.1111,-1.1286;-1.7035,.9181,-1.4864;-2.7284,-1.4769,1.6057;-2.0491,-2.3145,1.4354;-3.0358,-1.2402,2.6217;-3.5971,-.7493,-1.5485;.7404,.4327,-.9312;1.2585,-1.6549,-.1225;1.7414,-.3123,-.4295;1.9865,-2.52,.2916;.6639,1.5504,-1.3428;-.0659,-1.7086,-.3779;-.4155,-.4984,-.8447;3.0524,.1672,-.1559;3.6807,-.2053,1.0371;3.6837,1.0304,-1.0542;4.9516,.2875,1.3212;3.1771,-.8759,1.7319;4.9499,1.5271,-.7495;3.184,1.3159,-1.98;5.5883,1.1555,.4332;5.4467,-.006,2.2485;5.4423,2.2012,-1.4524;6.5841,1.5374,.6585; 0.000000 1.201632 0.000000 1.336735 2.233750 0.000000 2.345144 2.638221 1.424879 0.000000 3.233608 3.700520 2.028098 1.093399 0.000000 2.686746 2.712690 2.082034 1.104788 1.799696 0.000000 2.620682 2.573107 2.082490 1.098439 1.798279 1.797924 0.000000 1.498833 2.398988 2.350121 3.673228 4.375909 4.044284 4.028395 0.000000 2.604538 3.722397 2.758768 4.176148 4.544254 4.742349 4.664992 1.519043 0.000000 3.479364 4.526390 3.740638 5.159883 5.517155 5.616704 5.707446 2.153112 1.096589 0.000000 3.275328 4.261315 3.395314 4.675243 4.972514 5.468856 4.891373 2.417857 1.488861 2.119282 0.000000 3.455161 4.385657 3.299508 4.364386 4.527479 5.304652 4.454357 3.050203 2.284649 3.100238 1.093280 0.000000 2.433847 2.830440 3.562916 4.761932 5.579695 4.962759 5.010835 1.340325 2.511369 2.662643 3.252928 4.043210 0.000000 3.447923 3.920883 4.457854 5.740945 6.483938 5.970126 6.031470 2.119787 2.745468 2.472156 3.408463 4.371090 1.091744 0.000000 2.610322 2.515075 3.903573 4.873286 5.820918 4.918065 4.996348 2.104345 3.498165 3.735962 4.166373 4.828042 1.087595 1.880126 0.000000 2.737926 3.938159 2.366526 3.690769 3.843940 4.270711 4.359356 2.166552 1.096387 1.801222 2.124373 2.523842 3.351554 3.708087 4.236353 0.000000 5.218597 5.900900 5.547279 6.663774 6.988881 7.531108 6.574371 4.383550 3.801326 4.059134 2.425321 2.552834 4.702683 4.574919 5.448104 4.537921 0.000000 5.861066 6.494799 6.498664 7.802586 8.281184 8.459933 7.866870 4.602656 4.159019 3.852833 3.413460 4.153853 4.348988 3.715211 5.113106 5.141089 2.297946 0.000000 6.074747 6.668839 6.590427 7.767683 8.178613 8.557859 7.679273 5.062443 4.594323 4.592586 3.434203 3.807722 5.047487 4.674913 5.743889 5.472032 1.344882 1.459459 0.000000 6.806753 7.370184 7.536443 8.858655 9.381497 9.449397 8.935544 5.486723 5.136079 4.666569 4.559547 5.347760 5.004522 4.199662 5.682525 6.139899 3.430229 1.204100 2.335377 0.000000 5.436963 6.087702 5.573247 6.510480 6.726975 7.475897 6.310791 4.891934 4.311487 4.785055 2.828329 2.454648 5.419031 5.478752 6.098579 4.846390 1.193536 3.480916 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2.344671 2.638697 1.424601 0.000000 3.233821 3.704048 2.026230 1.094466 0.000000 2.652719 2.642870 2.080094 1.098222 1.798792 0.000000 2.649190 2.637268 2.080724 1.098188 1.798889 1.789179 0.000000 1.497066 2.401091 2.345039 3.668823 4.368831 4.035620 4.028506 0.000000 2.584927 3.717562 2.706221 4.124321 4.482895 4.640166 4.672729 1.516854 0.000000 3.490404 4.522485 3.786668 5.208085 5.575377 5.670424 5.736788 2.140669 1.099236 0.000000 3.146227 4.279224 2.894702 4.160207 4.312774 4.963377 4.527370 2.468978 1.487756 2.112995 0.000000 3.454020 4.579387 2.768719 3.792235 3.686925 4.695277 4.194558 3.202950 2.284533 3.054483 1.091890 0.000000 2.432895 2.832599 3.564530 4.767748 5.580642 5.020702 4.969481 1.334682 2.513893 2.615538 3.451526 4.344848 0.000000 3.447283 3.923966 4.457714 5.744865 6.481721 6.034599 5.981321 2.117230 2.758341 2.402936 3.692720 4.715250 1.091577 0.000000 2.616622 2.516629 3.920830 4.896747 5.841129 5.021421 4.944220 2.104562 3.503511 3.702737 4.350770 5.156094 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2.337808 4.581605 0.000000 4.393914 5.241992 4.737807 6.014090 6.389670 6.769184 6.112398 3.274364 2.849324 2.607600 2.349724 3.287365 3.365072 3.060775 4.206611 3.882005 2.355448 1.351131 2.287629 2.308135 3.477275 0.000000 3.940054 4.930121 3.918956 5.121719 5.330506 5.981402 5.272525 3.116414 2.415843 2.613395 1.291571 2.018383 3.710783 3.733821 4.569575 3.278043 1.486794 2.157597 2.204893 3.337663 2.368577 1.342424 0.000000 7.099873 7.837042 7.053150 7.930088 8.016766 8.936061 7.714053 6.480315 6.011945 6.033206 4.781543 4.996319 6.737196 6.597804 7.347814 6.853130 2.451998 2.558086 1.420742 2.921824 3.002713 3.650612 3.600243 0.000000 7.727132 8.304719 7.852518 8.685396 8.888407 9.660667 8.336065 7.130419 6.900920 6.888494 5.792406 6.108578 7.176038 7.010670 7.634676 7.832918 3.606076 3.078710 2.434654 2.971776 4.221575 4.329621 4.562537 1.397324 0.000000 7.942199 8.764087 7.687564 8.488416 8.399683 9.537383 8.329756 7.384020 6.713259 6.768637 5.366558 5.355038 7.806290 7.687583 8.488044 7.413375 2.995839 3.710510 2.437276 4.137164 3.086873 4.652877 4.341878 1.397152 2.428943 0.000000 9.044875 9.595385 9.112473 9.863022 10.006469 10.865969 9.459510 8.504642 8.251913 8.244771 7.085990 7.307723 8.560054 8.393186 8.988714 9.154718 4.789490 4.430853 3.705229 4.206621 5.206646 5.701631 5.880192 2.407417 1.392963 2.792182 0.000000 7.340362 7.812203 7.642603 8.504530 8.839125 9.417003 8.115533 6.717508 6.685676 6.643908 5.743819 6.203461 6.590860 6.409323 6.949002 7.689068 3.851825 2.830219 2.654647 2.516326 4.643235 4.047006 4.509080 2.156483 1.088819 3.411709 2.164525 0.000000 9.224429 9.988680 8.966947 9.684554 9.570752 10.750917 9.446351 8.715716 8.096552 8.147513 6.743532 6.691977 9.091415 8.964456 9.718414 8.800228 4.350129 4.891872 3.708257 5.097702 4.339574 5.951694 5.711836 2.409131 2.794901 1.393372 2.413839 3.883668 0.000000 7.741949 8.661469 7.344432 8.149089 7.951286 9.196319 8.108678 7.192349 6.343446 6.427273 4.962224 4.818829 7.762998 7.668145 8.530606 6.917780 2.780296 3.956818 2.664839 4.589064 2.624619 4.645254 4.110689 2.160669 3.415040 1.090109 3.882267 4.308129 2.161456 0.000000 9.723307 10.368478 9.615453 10.319704 10.318573 11.368311 9.968942 9.216320 8.782106 8.804182 7.498740 7.562763 9.428659 9.279194 9.945455 9.587943 5.093310 5.186320 4.204341 5.129143 5.259034 6.394946 6.366412 2.783607 2.420384 2.418789 1.395249 3.411936 1.394791 3.409074 0.000000 9.660372 10.110668 9.828168 10.551897 10.765610 11.526557 10.076969 9.136521 9.015866 8.990305 7.923616 8.202283 9.070689 8.891492 9.401892 9.963731 5.711039 5.111940 4.581642 4.703956 6.181138 6.399496 6.702963 3.394988 2.149729 3.883305 1.091129 2.487712 3.404548 4.973382 2.160397 0.000000 9.958687 10.769202 9.586227 10.252906 10.033915 11.332622 10.055517 9.484381 8.759949 8.829403 7.370163 7.203011 9.950201 9.835645 10.618507 9.375402 5.044076 5.813034 4.585267 6.075508 4.840466 6.792704 6.437062 3.396635 3.885969 2.150802 3.404960 4.974720 1.091074 2.482872 2.160560 4.309255 0.000000 10.773490 11.392727 10.650148 11.305652 11.280292 12.362174 10.919503 10.295642 9.870014 9.892276 8.575493 8.605767 10.496602 10.344810 10.988320 10.666870 6.162968 6.253197 5.295420 6.123653 6.260509 7.478503 7.454235 3.874687 3.408080 3.407048 2.159609 4.313465 2.159258 4.310216 1.091080 2.490670 2.491239 0.000000 0.7053403 0.1478016 0.1369644 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= 373 373 373 373 373 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= 375 375 375 375 375 MxSgAt= 34 MxSgA2= 34. 1 -1.43541920e+00 1.41958662e+00 -1.09213805e+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 0.000001533 0.001033448 -0.004072889 -0.000965107 -0.000433142 0.002608720 0.001143301 0.000778841 0.000350721 -0.002111458 -0.001817895 0.002868052 0.000015904 -0.000122603 -0.000906169 0.003215549 0.001927159 -0.001543063 -0.000448794 -0.000348226 0.000018020 0.001099234 -0.003706063 0.004076207 -0.000303530 0.000830671 -0.001641594 -0.000046392 -0.000220603 -0.000154295 0.000111508 0.000171166 -0.000069215 -0.000166580 0.000026795 -0.000027662 -0.001172003 0.000973728 -0.006605703 0.000358671 0.000450682 0.000252456 -0.000887915 0.000606118 0.003132141 0.000632677 -0.000483819 0.000810576 -0.000997055 0.000730404 -0.000075999 -0.000437369 0.000163088 0.000350993 0.002260482 0.000182734 0.000604444 0.000254375 0.000095362 0.000490609 -0.000154366 -0.000033732 0.000211243 -0.000391782 -0.000293315 0.000280305 -0.000336614 -0.000136360 0.000396094 -0.000600336 0.000005185 0.000267222 -0.000144834 0.000066808 0.000093357 -0.000456668 -0.000233862 -0.000240225 0.000481074 0.000064976 -0.000338283 0.000006266 0.000005821 -0.000421784 0.000127514 -0.000344473 -0.000549666 0.000138121 -0.000076085 0.000027188 -0.000381348 -0.000425935 -0.000837213 -0.000312514 -0.000010416 -0.000073380 -0.000033372 0.000132562 0.000262399 0.000501829 0.000440982 0.000456392 0.006605703 0.001279634 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -1005.32246176539 -1005.32246225762 -0.000000492230 -1005.32246228598 -0.000000028360 -1005.32246228666 -0.000000000683 -1005.32246228729 -0.000000000624 -1005.32246228729 -0.000000000006 -1005.32246229 6 9.960433803204e+02 -5.552193375268e+03 1.945382437797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 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) PT7168.300S 2023-02-23T14:00:59.000 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 0.299583 -0.267901 -0.363909 0.118274 0.073370 0.069891 0.066794 -0.276993 0.139351 0.092067 0.067730 0.120858 -0.005980 0.086439 0.082181 0.087636 0.410458 0.282641 -0.383696 -0.274342 -0.217345 -0.259356 -0.156917 0.133341 -0.014695 -0.027642 -0.049889 0.041956 -0.048710 0.042834 -0.015906 0.050315 0.050068 0.047495 -0.00000 -14.82843 -14.77112 -10.72826 -10.68893 -10.68689 -10.64656 -10.61227 -10.60404 -10.58272 -10.58241 -10.57033 -10.56588 -10.56394 -10.56210 -10.56140 -10.55986 -1.23915 -1.22861 -1.18101 -1.14674 -1.12967 -1.07289 -0.97586 -0.94913 -0.91901 -0.85826 -0.84131 -0.82623 -0.81889 -0.76254 -0.73875 -0.70648 -0.69464 -0.67873 -0.67112 -0.63351 -0.61892 -0.61287 -0.60735 -0.57396 -0.56993 -0.56557 -0.56089 -0.55389 -0.53273 -0.51895 -0.51556 -0.51523 -0.50644 -0.50211 -0.49244 -0.49129 -0.47503 -0.46882 -0.46199 -0.44907 -0.44133 -0.43613 -0.42533 -0.41809 -0.41364 -0.38317 -0.37759 -0.37640 -0.35887 -0.34641 -0.33411 -0.31473 -0.30229 -0.28762 -0.05194 -0.00454 0.01422 0.02097 0.08952 0.10171 0.11153 0.11953 0.12151 0.13397 0.13936 0.15019 0.15464 0.15760 0.17038 0.17459 0.17902 0.18690 0.19026 0.19089 0.19751 0.20611 0.21328 0.21919 0.23788 0.24383 0.27018 0.28273 0.29788 0.31891 0.32243 0.32713 0.32943 0.33191 0.35240 0.36209 0.36691 0.37481 0.38719 0.39094 0.40319 0.41965 0.43741 0.44749 0.44848 0.45333 0.46383 0.48219 0.48718 0.49035 0.49652 0.50210 0.51692 0.52106 0.52859 0.53312 0.53494 0.54520 0.54947 0.57442 0.58048 0.58495 0.59052 0.59930 0.61557 0.62874 0.64129 0.64482 0.65602 0.66372 0.67257 0.67889 0.68571 0.68830 0.69365 0.69841 0.70328 0.70685 0.70925 0.71703 0.71836 0.72110 0.72575 0.72822 0.73415 0.74256 0.74889 0.75018 0.75665 0.76070 0.77240 0.78316 0.78559 0.80102 0.80215 0.81342 0.82202 0.83294 0.85716 0.87296 0.87745 0.89315 0.91305 0.92742 0.94486 0.95518 0.95738 0.97542 0.97832 1.00497 1.02332 1.05079 1.06377 1.08487 1.08947 1.09683 1.12418 1.13856 1.15103 1.15731 1.17553 1.19447 1.20384 1.21036 1.22621 1.23572 1.25686 1.26165 1.26994 1.27387 1.27978 1.29298 1.29649 1.31284 1.31803 1.34411 1.35601 1.35900 1.38847 1.39253 1.40112 1.42000 1.44891 1.45603 1.47772 1.49146 1.51055 1.53460 1.54740 1.56343 1.57005 1.60089 1.60454 1.61003 1.62338 1.62862 1.64811 1.65671 1.69981 1.70617 1.72620 1.73207 1.73839 1.74389 1.74824 1.76714 1.77590 1.78487 1.78776 1.79340 1.79742 1.80798 1.81361 1.81912 1.82755 1.83262 1.83780 1.84933 1.85587 1.88498 1.89268 1.90039 1.90195 1.92130 1.93329 1.93768 1.95505 1.97097 1.97994 1.98302 1.99037 2.00912 2.01455 2.02357 2.04314 2.05526 2.06777 2.07595 2.07748 2.09850 2.10162 2.12182 2.14012 2.16796 2.17037 2.17808 2.19910 2.20467 2.21126 2.24326 2.26948 2.27752 2.29390 2.31401 2.32937 2.33535 2.33816 2.35002 2.35635 2.37773 2.39565 2.40519 2.42350 2.45101 2.45238 2.47341 2.49897 2.50114 2.54421 2.57500 2.57760 2.60569 2.62405 2.63016 2.64257 2.64843 2.66731 2.68858 2.69837 2.70507 2.72245 2.74787 2.75035 2.75871 2.76029 2.77810 2.79130 2.80198 2.81353 2.82468 2.84554 2.85309 2.87518 2.88423 2.89486 2.91183 2.91366 2.92895 2.95234 2.99192 3.00051 3.01011 3.02886 3.03428 3.08083 3.11451 3.14107 3.15560 3.21394 3.23703 3.27846 3.27861 3.28570 3.29489 3.35536 3.39309 3.48466 3.49590 3.64154 3.69562 3.69698 3.71862 3.72438 3.75261 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 0.300359 -0.268062 -0.366527 0.121949 0.073906 0.067516 0.067911 -0.266003 0.158083 0.086830 0.055329 0.113122 -0.007904 0.082674 0.083049 0.086679 0.407986 0.284258 -0.383790 -0.273955 -0.217873 -0.259522 -0.154901 0.130119 -0.011854 -0.025160 -0.050197 0.040617 -0.049006 0.042458 -0.016270 0.050204 0.049853 0.048123 -0.00000 -1.09957369e+00 1.37319965e+00 -1.52823662e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7948 3.4903 -3.8844 5.9230 -103.7615 -125.7222 -117.4805 6.4041 11.7947 2.9100 11.8933 -10.0675 -1.8258 6.4041 11.7947 2.9100 57.8379 20.4445 -29.8728 -64.0278 76.4010 -58.8730 27.3478 -4.8223 -10.5602 4.3477 -7636.5992 -1320.6260 -784.4314 -185.0740 502.8260 -293.2059 140.8385 236.7843 107.6009 -1440.2819 -1516.0639 -344.1667 -8.4601 3.5376 -43.8191 0 -1005.3224623 9.183E-9 4.396E-6 8.8423473,-7.484917,-1.3574303,4.7612558,8.7690375,2.1635272 C01 [X(C14H13N3O4)] -1.0995737 1.3731996 -1.5282366 0.000005754 0.000004061 0.000005206 -0.000003411 0.000004014 0.000002089 0.000007203 0.000000383 -0.000003794 -0.000007644 0.000001992 -0.000000293 0.000000069 -0.000001241 -0.000005578 0.000005262 0.000003454 -0.000000746 0.000003079 0.000003927 -0.000004784 -0.000007318 0.000006370 0.000002374 0.000002418 -0.000006893 0.000005978 -0.000000389 -0.000000436 0.000009194 -0.000013591 -0.000001399 -0.000000135 0.000002629 -0.000000165 0.000003418 0.000003798 0.000003489 0.000003114 -0.000000265 0.000003773 0.000009340 -0.000000417 0.000007083 0.000009922 0.000000085 -0.000002132 0.000004287 -0.000000454 -0.000006087 -0.000006552 0.000002061 0.000003967 -0.000001847 -0.000000865 0.000000047 0.000007004 0.000000096 -0.000001802 0.000007443 -0.000001484 -0.000003056 -0.000004092 -0.000001399 0.000000514 0.000007683 0.000000368 -0.000004488 -0.000000982 0.000000631 -0.000002503 -0.000000913 -0.000003356 -0.000000048 -0.000003253 0.000001920 -0.000001048 -0.000005851 0.000004397 0.000003066 -0.000005408 0.000001702 0.000004265 -0.000000974 -0.000003506 -0.000005763 -0.000007459 -0.000000116 -0.000006181 -0.000003565 0.000001040 -0.000003254 -0.000001707 0.000000846 0.000003378 -0.000003918 -0.000000226 -0.000006447 -0.000007278 0.000001081 -0.000000842 -0.000007925 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:-4.1254,.0966,.8457;-4.6738,.2643,1.9031;-4.1062,1.0171,-.1239;-4.7791,2.2407,.158;-4.6597,2.8698,-.7297;-5.8441,2.0562,.3525;-4.3336,2.7309,1.034;-3.3804,-1.1388,.4458;-2.8289,-1.2154,-.9652;-2.4463,-2.2309,-1.1408;-1.7106,-.2501,-1.141;-1.8112,.7144,-1.6429;-3.2118,-2.0995,1.3568;-2.657,-3.0099,1.1226;-3.6315,-1.9807,2.3582;-3.6144,-.9827,-1.6941;.5816,.4578,-.8121;1.1326,-1.4792,.2956;1.5902,-.1806,-.1923;1.8665,-2.2405,.8713;.4816,1.5108,-1.365;-.1749,-1.6247,-.0126;-.5379,-.5097,-.6661;2.9124,.3229,-.0628;3.5956,.1609,1.1454;3.5137,.9774,-1.1408;4.8924,.655,1.2658;3.1135,-.354,1.9749;4.8057,1.48,-1.001;2.9726,1.0954,-2.0797;5.4992,1.3174,.1982;5.4289,.5257,2.2071;5.2741,1.9956,-1.8408;6.5131,1.7071,.3012; 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:-4.1254,.0966,.8457;-4.6738,.2643,1.9031;-4.1062,1.0171,-.1239;-4.7791,2.2407,.158;-4.6597,2.8698,-.7297;-5.8441,2.0562,.3525;-4.3336,2.7309,1.034;-3.3804,-1.1388,.4458;-2.8289,-1.2154,-.9652;-2.4463,-2.2309,-1.1408;-1.7106,-.2501,-1.141;-1.8112,.7144,-1.6429;-3.2118,-2.0995,1.3568;-2.657,-3.0099,1.1226;-3.6315,-1.9807,2.3582;-3.6144,-.9827,-1.6941;.5816,.4578,-.8121;1.1326,-1.4792,.2956;1.5902,-.1806,-.1923;1.8665,-2.2405,.8713;.4816,1.5108,-1.365;-.1749,-1.6247,-.0126;-.5379,-.5097,-.6661;2.9124,.3229,-.0628;3.5956,.1609,1.1454;3.5137,.9774,-1.1408;4.8924,.655,1.2658;3.1135,-.354,1.9749;4.8057,1.48,-1.001;2.9726,1.0954,-2.0797;5.4992,1.3174,.1982;5.4289,.5257,2.2071;5.2741,1.9956,-1.8408;6.5131,1.7071,.3012; 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: "R_IM2.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 1 1 1 3 4 4 4 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 13 10 11 16 12 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2029 1.3371 1.4971 1.4246 1.0945 1.0982 1.0982 1.5169 1.3347 1.0992 1.4878 1.0966 1.0919 1.2916 1.0916 1.0923 1.345 1.1936 1.4868 1.4608 1.204 1.3511 1.4207 1.3424 1.3973 1.3972 1.393 1.0888 1.3934 1.0901 1.3952 1.0911 1.3948 1.0911 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 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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 12 8 8 14 19 19 21 19 19 20 17 17 18 18 11 11 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 9 9 9 9 9 9 11 11 11 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 13 13 10 11 16 11 16 16 12 23 23 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 34 123.2325 125.2222 111.5443 116.1691 106.3584 110.41 110.4633 110.2414 110.2529 109.0941 118.1088 118.3299 123.5445 108.7749 110.513 110.3136 108.5957 109.8263 108.794 123.9292 120.5729 115.4827 121.2072 119.9268 118.8659 134.0358 102.1553 123.8089 122.0607 108.8264 129.1128 109.9332 124.8699 125.1798 106.4552 121.1177 126.2598 112.6224 119.5226 119.7467 120.7304 119.2613 119.8033 120.9337 119.384 120.1102 120.5053 120.472 119.3605 120.1661 120.3435 119.4304 120.2244 119.8026 120.0959 120.1015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 9 9 8 8 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 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 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 4 4 4 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 23 23 23 23 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 13 9 13 5 6 7 10 11 16 10 11 16 14 15 14 15 12 23 12 23 12 23 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 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 0.1537 -179.4971 175.9275 -5.5113 -4.4301 174.1311 179.7159 -60.6839 60.0726 -171.7823 69.0875 -51.2631 9.7373 -109.3929 130.2565 -178.6229 1.2549 -0.1456 179.7321 -101.415 77.106 139.3462 -42.1328 19.8409 -161.6382 -178.8158 1.3506 -0.1752 179.9912 -179.2992 -0.7415 0.7597 179.3173 179.747 -0.3984 -0.2021 179.6526 179.0691 0.517 -0.9323 -179.4845 0.63 -179.3716 138.9468 -40.8472 -42.7122 137.4938 179.6834 -0.1623 179.9133 0.37 -0.2947 -179.838 179.3589 -0.4005 -0.4326 179.8079 0.6895 -179.7478 -179.7725 -0.2098 0.7731 -179.6963 -179.4684 0.0622 -0.3546 179.6456 -179.9137 0.0864 -0.3853 179.6146 -179.9121 0.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00314 0.00356 0.00456 0.00634 0.00704 0.00718 0.01191 0.01668 0.01793 0.01822 0.01833 0.01952 0.01997 0.02328 0.02428 0.02452 0.02493 0.02628 0.02842 0.03036 0.03060 0.03091 0.03639 0.04023 0.04507 0.04644 0.05389 0.06585 0.07045 0.08003 0.08096 0.08297 0.09894 0.10473 0.10935 0.11217 0.11295 0.11752 0.11961 0.12232 0.12997 0.13304 0.14634 0.15981 0.17118 0.17480 0.18331 0.18816 0.18924 0.19032 0.19216 0.19708 0.20769 0.21105 0.22559 0.24770 0.25335 0.25932 0.27556 0.28435 0.28889 0.30330 0.31589 0.32475 0.34367 0.34680 0.34929 0.34965 0.35091 0.35649 0.35975 0.36582 0.36675 0.36837 0.36851 0.36955 0.37081 0.37217 0.37500 0.38239 0.39251 0.40437 0.43147 0.43797 0.43843 0.46724 0.49606 0.49824 0.50692 0.52914 0.53752 0.65829 0.71616 0.92108 0.94772 0.96610 Angle between quadratic step and forces= 67.24 degrees. 1 2 0.00020449 0.00000005 0.00000004 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 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 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 2.27307 2.52676 2.82905 2.69210 2.06824 2.07534 2.07528 2.86644 2.52218 2.07725 2.81145 2.07229 2.06337 2.44072 2.06278 2.06417 2.54159 2.25558 2.80963 2.76046 2.27515 2.55327 2.68481 2.53681 2.64056 2.64023 2.63232 2.05757 2.63309 2.06001 2.63664 2.06194 2.63577 2.06183 2.06184 2.15081 2.18554 1.94682 2.02753 1.85630 1.92702 1.92795 1.92408 1.92428 1.90405 2.06139 2.06525 2.15626 1.89848 1.92882 1.92534 1.89535 1.91683 1.89881 2.16297 2.10439 2.01555 2.11546 2.09312 2.07460 2.33937 1.78295 2.16087 2.13036 1.89938 2.25344 1.91870 2.17939 2.18480 1.85799 2.11390 2.20365 1.96563 2.08606 2.08997 2.10714 2.08150 2.09096 2.11069 2.08364 2.09632 2.10321 2.10263 2.08323 2.09729 2.10039 2.08445 2.09831 2.09095 2.09607 2.09617 0.00268 -3.13281 3.07051 -0.09619 -0.07732 3.03916 3.13663 -1.05913 1.04846 -2.99817 1.20580 -0.89471 0.16995 -1.90927 2.27341 -3.11756 0.02190 -0.00254 3.13692 -1.77003 1.34575 2.43205 -0.73536 0.34629 -2.82112 -3.12092 0.02357 -0.00306 3.14144 -3.12936 -0.01294 0.01326 3.12968 3.13718 -0.00695 -0.00353 3.13553 3.12535 0.00902 -0.01627 -3.13259 0.01099 -3.13063 2.42508 -0.71292 -0.74547 2.39972 3.13607 -0.00283 3.14008 0.00646 -0.00514 -3.13877 3.13040 -0.00699 -0.00755 3.13824 0.01203 -3.13719 -3.13762 -0.00366 0.01349 -3.13629 -3.13231 0.00109 -0.00619 3.13541 -3.14009 0.00151 -0.00672 3.13487 -3.14006 0.00153 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00006 -0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00028 -0.00035 -0.00024 -0.00031 0.00079 0.00081 0.00081 0.00000 0.00004 0.00004 0.00008 0.00011 0.00011 0.00003 0.00003 -0.00004 -0.00004 0.00020 0.00017 0.00023 0.00020 0.00021 0.00018 -0.00004 -0.00009 -0.00006 -0.00012 0.00006 -0.00005 0.00009 -0.00002 -0.00013 -0.00008 -0.00010 -0.00005 -0.00006 0.00006 -0.00008 0.00003 0.00003 0.00000 0.00016 0.00016 0.00003 0.00003 0.00008 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00006 -0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00028 -0.00035 -0.00024 -0.00031 0.00079 0.00081 0.00081 0.00000 0.00004 0.00004 0.00008 0.00011 0.00011 0.00003 0.00003 -0.00004 -0.00004 0.00020 0.00017 0.00023 0.00020 0.00021 0.00018 -0.00004 -0.00009 -0.00006 -0.00012 0.00006 -0.00005 0.00009 -0.00002 -0.00013 -0.00008 -0.00010 -0.00005 -0.00006 0.00006 -0.00008 0.00003 0.00003 0.00000 0.00016 0.00016 0.00003 0.00003 0.00008 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 2.27307 2.52676 2.82903 2.69212 2.06824 2.07532 2.07528 2.86644 2.52219 2.07725 2.81144 2.07229 2.06337 2.44072 2.06278 2.06418 2.54160 2.25559 2.80962 2.76046 2.27516 2.55327 2.68482 2.53681 2.64056 2.64024 2.63233 2.05757 2.63309 2.06000 2.63663 2.06193 2.63578 2.06183 2.06184 2.15082 2.18554 1.94681 2.02752 1.85629 1.92703 1.92793 1.92410 1.92427 1.90406 2.06140 2.06526 2.15623 1.89847 1.92880 1.92535 1.89534 1.91685 1.89881 2.16303 2.10437 2.01552 2.11546 2.09312 2.07460 2.33936 1.78295 2.16087 2.13037 1.89938 2.25343 1.91869 2.17940 2.18479 1.85799 2.11390 2.20366 1.96563 2.08605 2.08999 2.10714 2.08151 2.09097 2.11068 2.08364 2.09633 2.10321 2.10263 2.08323 2.09730 2.10040 2.08445 2.09831 2.09094 2.09608 2.09616 0.00267 -3.13287 3.07024 -0.09654 -0.07756 3.03885 3.13742 -1.05832 1.04928 -2.99816 1.20584 -0.89467 0.17003 -1.90915 2.27352 -3.11752 0.02193 -0.00258 3.13687 -1.76983 1.34592 2.43228 -0.73516 0.34650 -2.82094 -3.12096 0.02348 -0.00312 3.14132 -3.12930 -0.01299 0.01335 3.12966 3.13705 -0.00703 -0.00363 3.13548 3.12529 0.00908 -0.01635 -3.13257 0.01102 -3.13062 2.42524 -0.71276 -0.74544 2.39975 3.13615 -0.00280 3.14007 0.00645 -0.00515 -3.13877 3.13042 -0.00699 -0.00754 3.13824 0.01203 -3.13719 -3.13762 -0.00366 0.01348 -3.13630 -3.13232 0.00109 -0.00619 3.13540 -3.14008 0.00151 -0.00672 3.13488 -3.14006 0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001087 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.733366e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 4 4 4 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 13 10 11 16 12 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2029 1.3371 1.4971 1.4246 1.0945 1.0982 1.0982 1.5169 1.3347 1.0992 1.4878 1.0966 1.0919 1.2916 1.0916 1.0923 1.345 1.1936 1.4868 1.4608 1.204 1.3511 1.4207 1.3424 1.3973 1.3972 1.393 1.0888 1.3934 1.0901 1.3952 1.0911 1.3948 1.0911 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 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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 12 8 8 14 19 19 21 19 19 20 17 17 18 18 11 11 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 9 9 9 9 9 9 11 11 11 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 13 13 10 11 16 11 16 16 12 23 23 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 34 123.2325 125.2222 111.5443 116.1691 106.3584 110.41 110.4633 110.2414 110.2529 109.0941 118.1088 118.3299 123.5445 108.7749 110.513 110.3136 108.5957 109.8263 108.794 123.9292 120.5729 115.4827 121.2072 119.9268 118.8659 134.0358 102.1553 123.8089 122.0607 108.8264 129.1128 109.9332 124.8699 125.1798 106.4552 121.1177 126.2598 112.6224 119.5226 119.7467 120.7304 119.2613 119.8033 120.9337 119.384 120.1102 120.5053 120.472 119.3605 120.1661 120.3435 119.4304 120.2244 119.8026 120.0959 120.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 9 9 8 8 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 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 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 4 4 4 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 23 23 23 23 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 13 9 13 5 6 7 10 11 16 10 11 16 14 15 14 15 12 23 12 23 12 23 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 0.1537 -179.4971 175.9275 -5.5113 -4.4301 174.1311 179.7159 -60.6839 60.0726 -171.7823 69.0875 -51.2631 9.7373 -109.3929 130.2565 -178.6229 1.2549 -0.1456 179.7321 -101.415 77.106 139.3462 -42.1328 19.8409 -161.6382 -178.8158 1.3506 -0.1752 179.9912 -179.2992 -0.7415 0.7597 179.3173 179.747 -0.3984 -0.2021 179.6526 179.0691 0.517 -0.9323 -179.4845 0.63 -179.3716 138.9468 -40.8472 -42.7122 137.4938 179.6834 -0.1623 179.9133 0.37 -0.2947 -179.838 179.3589 -0.4005 -0.4326 179.8079 0.6895 -179.7478 -179.7725 -0.2098 0.7731 -179.6963 -179.4684 0.0622 -0.3546 179.6456 -179.9137 0.0864 -0.3853 179.6146 -179.9121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.202856 0.000000 1.337103 2.235525 0.000000 2.344671 2.638697 1.424601 0.000000 3.233821 3.704048 2.026230 1.094466 0.000000 2.652719 2.642870 2.080094 1.098222 1.798792 0.000000 2.649190 2.637268 2.080724 1.098188 1.798889 1.789179 0.000000 1.497066 2.401091 2.345039 3.668823 4.368831 4.035620 4.028506 0.000000 2.584927 3.717562 2.706221 4.124321 4.482895 4.640166 4.672729 1.516854 0.000000 3.490404 4.522485 3.786668 5.208085 5.575377 5.670424 5.736788 2.140669 1.099236 0.000000 3.146227 4.279224 2.894702 4.160207 4.312774 4.963377 4.527370 2.468978 1.487756 2.112995 0.000000 3.454020 4.579387 2.768719 3.792235 3.686925 4.695277 4.194558 3.202950 2.284533 3.054483 1.091890 0.000000 2.432895 2.832599 3.564530 4.767748 5.580642 5.020702 4.969481 1.334682 2.513893 2.615538 3.451526 4.344848 0.000000 3.447283 3.923966 4.457714 5.744865 6.481721 6.034599 5.981321 2.117230 2.758341 2.402936 3.692720 4.715250 1.091577 0.000000 2.616622 2.516629 3.920830 4.896747 5.841129 5.021421 4.944220 2.104562 3.503511 3.702737 4.350770 5.156094 1.092311 1.880403 0.000000 2.806569 3.951861 2.589751 3.895835 4.106645 4.288931 4.663762 2.158315 1.096610 1.796821 2.113573 2.476713 3.273716 3.600003 4.173428 0.000000 5.003541 5.918577 4.770994 5.732142 5.770285 6.723170 5.721442 4.452956 3.801939 4.062650 2.421472 2.545969 5.063032 5.124122 5.809246 4.523237 0.000000 5.516548 6.271975 5.818260 6.986005 7.315383 7.821476 6.938945 4.528249 4.165598 3.928921 3.414384 4.151570 4.514931 4.169849 5.215546 5.170992 2.298337 0.000000 5.815771 6.620189 5.821382 6.823026 6.975315 7.782598 6.713606 5.102171 4.603989 4.625643 3.435135 3.804621 5.398310 5.269992 6.083728 5.476027 1.344951 1.460773 0.000000 6.431621 7.079131 6.875690 8.046950 8.442058 8.842117 7.948715 5.378132 5.144856 4.759020 4.561368 5.345801 5.103420 4.595319 5.701433 6.180860 3.429999 1.203959 2.334627 0.000000 5.302059 6.229954 4.778252 5.525098 5.355644 6.577297 5.516312 5.021353 4.307144 4.756352 2.820731 2.443051 5.838161 6.039534 6.555168 4.806551 1.193603 3.481633 2.337808 4.581605 0.000000 4.393914 5.241992 4.737807 6.014090 6.389670 6.769184 6.112398 3.274364 2.849324 2.607600 2.349724 3.287365 3.365072 3.060775 4.206611 3.882005 2.355448 1.351131 2.287629 2.308135 3.477275 0.000000 3.940054 4.930121 3.918956 5.121719 5.330506 5.981402 5.272525 3.116414 2.415843 2.613395 1.291571 2.018383 3.710783 3.733821 4.569575 3.278043 1.486794 2.157597 2.204893 3.337663 2.368577 1.342424 0.000000 7.099873 7.837042 7.053150 7.930088 8.016766 8.936061 7.714053 6.480315 6.011945 6.033206 4.781543 4.996319 6.737196 6.597804 7.347814 6.853130 2.451998 2.558086 1.420742 2.921824 3.002713 3.650612 3.600243 0.000000 7.727132 8.304719 7.852518 8.685396 8.888407 9.660667 8.336065 7.130419 6.900920 6.888494 5.792406 6.108578 7.176038 7.010670 7.634676 7.832918 3.606076 3.078710 2.434654 2.971776 4.221575 4.329621 4.562537 1.397324 0.000000 7.942199 8.764087 7.687564 8.488416 8.399683 9.537383 8.329756 7.384020 6.713259 6.768637 5.366558 5.355038 7.806290 7.687583 8.488044 7.413375 2.995839 3.710510 2.437276 4.137164 3.086873 4.652877 4.341878 1.397152 2.428943 0.000000 9.044875 9.595385 9.112473 9.863022 10.006469 10.865969 9.459510 8.504642 8.251913 8.244771 7.085990 7.307723 8.560054 8.393186 8.988714 9.154718 4.789490 4.430853 3.705229 4.206621 5.206646 5.701631 5.880192 2.407417 1.392963 2.792182 0.000000 7.340362 7.812203 7.642603 8.504530 8.839125 9.417003 8.115533 6.717508 6.685676 6.643908 5.743819 6.203461 6.590860 6.409323 6.949002 7.689068 3.851825 2.830219 2.654647 2.516326 4.643235 4.047006 4.509080 2.156483 1.088819 3.411709 2.164525 0.000000 9.224429 9.988680 8.966947 9.684554 9.570752 10.750917 9.446351 8.715716 8.096552 8.147513 6.743532 6.691977 9.091415 8.964456 9.718414 8.800228 4.350129 4.891872 3.708257 5.097702 4.339574 5.951694 5.711836 2.409131 2.794901 1.393372 2.413839 3.883668 0.000000 7.741949 8.661469 7.344432 8.149089 7.951286 9.196319 8.108678 7.192349 6.343446 6.427273 4.962224 4.818829 7.762998 7.668145 8.530606 6.917780 2.780296 3.956818 2.664839 4.589064 2.624619 4.645254 4.110689 2.160669 3.415040 1.090109 3.882267 4.308129 2.161456 0.000000 9.723307 10.368478 9.615453 10.319704 10.318573 11.368311 9.968942 9.216320 8.782106 8.804182 7.498740 7.562763 9.428659 9.279194 9.945455 9.587943 5.093310 5.186320 4.204341 5.129143 5.259034 6.394946 6.366412 2.783607 2.420384 2.418789 1.395249 3.411936 1.394791 3.409074 0.000000 9.660372 10.110668 9.828168 10.551897 10.765610 11.526557 10.076969 9.136521 9.015866 8.990305 7.923616 8.202283 9.070689 8.891492 9.401892 9.963731 5.711039 5.111940 4.581642 4.703956 6.181138 6.399496 6.702963 3.394988 2.149729 3.883305 1.091129 2.487712 3.404548 4.973382 2.160397 0.000000 9.958687 10.769202 9.586227 10.252906 10.033915 11.332622 10.055517 9.484381 8.759949 8.829403 7.370163 7.203011 9.950201 9.835645 10.618507 9.375402 5.044076 5.813034 4.585267 6.075508 4.840466 6.792704 6.437062 3.396635 3.885969 2.150802 3.404960 4.974720 1.091074 2.482872 2.160560 4.309255 0.000000 10.773490 11.392727 10.650148 11.305652 11.280292 12.362174 10.919503 10.295642 9.870014 9.892276 8.575493 8.605767 10.496602 10.344810 10.988320 10.666870 6.162968 6.253197 5.295420 6.123653 6.260509 7.478503 7.454235 3.874687 3.408080 3.407048 2.159609 4.313465 2.159258 4.310216 1.091080 2.490670 2.491239 0.000000 0.7053403 0.1478016 0.1369644 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= 375 375 375 375 375 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1005.32246228731 -1005.32246229 1 9.960433848348e+02 -5.552193370742e+03 1.945382428756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 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. 10350 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2115573170. 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= 1.47D+02 5.12D+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= 1.32D+01 6.03D-01. 102 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 3.07D-01 9.18D-02. 102 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 3.62D-03 6.73D-03. 102 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 2.82D-05 4.56D-04. 102 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.30D-07 2.37D-05. 75 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 4.02D-10 1.74D-06. 13 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 1.10D-12 9.08D-08. 3 vectors produced by pass 8 Test12= 2.13D-14 1.00D-09 XBig12= 3.01D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 703 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.444 6.361 190.137 29.177 -47.500 201.185 253.275 -7.242 196.011 30.854 -53.204 213.514 (Enter /home/kwy/g16/l716.exe) PT4277S 2023-02-23T14:05:28.000 -14.82843 -14.77112 -10.72826 -10.68893 -10.68689 -10.64656 -10.61227 -10.60404 -10.58272 -10.58241 -10.57033 -10.56588 -10.56394 -10.56210 -10.56140 -10.55986 -1.23915 -1.22861 -1.18101 -1.14674 -1.12967 -1.07289 -0.97586 -0.94913 -0.91901 -0.85826 -0.84131 -0.82623 -0.81889 -0.76254 -0.73875 -0.70648 -0.69464 -0.67873 -0.67112 -0.63351 -0.61892 -0.61287 -0.60735 -0.57396 -0.56993 -0.56557 -0.56089 -0.55389 -0.53273 -0.51895 -0.51556 -0.51523 -0.50644 -0.50211 -0.49244 -0.49129 -0.47503 -0.46882 -0.46199 -0.44907 -0.44133 -0.43613 -0.42533 -0.41809 -0.41364 -0.38317 -0.37759 -0.37640 -0.35887 -0.34641 -0.33411 -0.31473 -0.30229 -0.28762 -0.05194 -0.00454 0.01422 0.02097 0.08952 0.10171 0.11153 0.11953 0.12151 0.13397 0.13936 0.15019 0.15464 0.15760 0.17038 0.17459 0.17902 0.18690 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1.45603 1.47772 1.49146 1.51055 1.53460 1.54740 1.56343 1.57005 1.60089 1.60454 1.61003 1.62338 1.62862 1.64811 1.65671 1.69981 1.70617 1.72620 1.73207 1.73839 1.74389 1.74824 1.76714 1.77590 1.78487 1.78776 1.79340 1.79742 1.80798 1.81361 1.81912 1.82755 1.83262 1.83780 1.84933 1.85587 1.88498 1.89268 1.90039 1.90195 1.92130 1.93329 1.93768 1.95505 1.97097 1.97994 1.98302 1.99037 2.00912 2.01455 2.02357 2.04314 2.05526 2.06777 2.07595 2.07748 2.09850 2.10162 2.12182 2.14012 2.16796 2.17037 2.17808 2.19910 2.20467 2.21126 2.24326 2.26948 2.27752 2.29390 2.31401 2.32937 2.33535 2.33816 2.35002 2.35635 2.37773 2.39565 2.40519 2.42350 2.45101 2.45238 2.47341 2.49897 2.50114 2.54421 2.57500 2.57760 2.60569 2.62405 2.63016 2.64257 2.64843 2.66731 2.68858 2.69837 2.70507 2.72245 2.74786 2.75035 2.75871 2.76029 2.77810 2.79130 2.80198 2.81353 2.82468 2.84554 2.85309 2.87518 2.88423 2.89486 2.91183 2.91366 2.92895 2.95234 2.99192 3.00051 3.01011 3.02886 3.03428 3.08083 3.11451 3.14107 3.15560 3.21394 3.23703 3.27846 3.27861 3.28570 3.29489 3.35536 3.39309 3.48466 3.49590 3.64154 3.69562 3.69698 3.71862 3.72438 3.75261 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 0.300359 -0.268061 -0.366527 0.121949 0.073906 0.067516 0.067911 -0.266003 0.158082 0.086830 0.055328 0.113122 -0.007904 0.082674 0.083049 0.086679 0.407987 0.284258 -0.383790 -0.273956 -0.217874 -0.259522 -0.154901 0.130119 -0.011854 -0.025160 -0.050197 0.040617 -0.049006 0.042458 -0.016270 0.050204 0.049853 0.048123 -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 0.300359 -0.268061 -0.366527 0.331282 -0.266003 0.331592 0.168451 0.157819 0.407987 0.284258 -0.383790 -0.273956 -0.217874 -0.259522 -0.154901 0.130119 0.028763 0.017298 0.000007 0.000847 0.031853 0.00000 -1.09957387e+00 1.37319868e+00 -1.52823420e+00 2.94443905e+02 6.36145838e+00 1.90136905e+02 2.91768059e+01 -4.74999510e+01 2.01184598e+02 -2.7139 0.0004 0.0005 0.0010 2.7767 7.9947 22.3978 30.6711 40.5461 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 22.3825 30.6526 40.5198 54.4806 61.0465 76.1095 94.6017 137.9441 151.4099 171.4798 171.5572 185.9241 229.0488 276.2142 281.1841 301.7249 354.8567 358.3002 377.7154 392.4724 423.2963 453.1725 506.0176 528.2017 541.4717 590.4400 621.8739 630.4104 633.0193 684.9047 709.0405 717.0578 721.9202 737.9378 764.3189 791.2396 806.9157 841.9979 862.2727 869.1565 891.9210 920.4825 958.4074 959.9011 990.4989 1012.0079 1018.0696 1020.5239 1048.5016 1058.7535 1078.8789 1084.2468 1097.2200 1120.6634 1153.2846 1155.4863 1176.0437 1181.3144 1196.7135 1213.4276 1232.5841 1253.8316 1312.5465 1323.0283 1331.7515 1359.9385 1363.8519 1399.4771 1409.7388 1443.3279 1462.1342 1465.2542 1469.7075 1481.1479 1498.1201 1551.8476 1682.5277 1695.5745 1744.0011 1752.0941 1882.8480 1897.4008 1961.8345 3084.6610 3101.2100 3176.6877 3181.1441 3182.3151 3219.1275 3220.3946 3228.8337 3237.3026 3244.8326 3257.0768 3259.8219 3292.7216 5.6551 5.7586 4.4932 6.3919 5.7343 5.4328 5.4518 7.0099 1.8365 4.0759 2.0059 6.3021 3.2235 5.4180 5.5752 5.2176 4.0613 5.1957 2.7504 5.7358 2.8753 5.1379 4.8111 3.7768 5.2984 4.1976 6.2295 2.9173 7.6975 5.6360 2.1761 3.1891 1.9286 8.4197 2.8965 6.9934 2.3505 3.1033 3.6363 1.2578 3.2863 1.7893 1.4730 1.6304 2.9149 1.4529 4.7509 1.3784 1.3498 2.0501 4.8566 2.3804 1.9469 2.5565 1.1588 2.3952 1.1104 1.2956 1.8623 2.1291 2.3138 2.3107 1.6409 4.3832 1.6471 5.6549 3.8658 1.1971 1.2787 1.5906 1.0387 5.5763 1.0929 1.2398 2.7283 3.3192 6.9829 6.6433 9.1365 6.8794 12.0985 12.7872 12.8113 1.0320 1.0608 1.1078 1.0632 1.1090 1.1088 1.0878 1.0926 1.0972 1.0988 1.0931 1.0964 1.1201 0.0017 0.0032 0.0043 0.0112 0.0126 0.0185 0.0287 0.0786 0.0248 0.0706 0.0348 0.1284 0.0996 0.2435 0.2597 0.2799 0.3013 0.3930 0.2312 0.5205 0.3035 0.6217 0.7258 0.6208 0.9153 0.8622 1.4194 0.6831 1.8173 1.5577 0.6446 0.9661 0.5922 2.7014 0.9969 2.5796 0.9017 1.2963 1.5929 0.5598 1.5403 0.8932 0.7972 0.8851 1.6849 0.8767 2.9012 0.8458 0.8743 1.3540 3.3307 1.6488 1.3810 1.8916 0.9081 1.8842 0.9049 1.0652 1.5714 1.8470 2.0712 2.1403 1.6655 4.5204 1.7211 6.1619 4.2366 1.3814 1.4972 1.9523 1.3083 7.0538 1.3909 1.6025 3.6077 4.7096 11.6470 11.2530 16.3728 12.4428 25.2705 27.1233 29.0515 5.7854 6.0108 6.5868 6.3393 6.6168 6.7701 6.6470 6.7110 6.7751 6.8164 6.8325 6.8644 7.1552 0.0923 1.3886 0.3487 5.1050 0.3544 1.7676 3.3329 1.5059 7.2829 5.8286 2.1665 1.8482 1.6321 1.3118 14.0861 13.0379 18.7944 10.0374 6.3944 1.3194 1.4110 18.7375 1.3242 13.1177 2.5031 4.0211 10.5430 6.9252 38.0697 54.7689 37.8389 21.8398 51.7251 6.9198 23.0989 38.5785 76.9748 35.1576 18.7577 1.8407 71.9914 7.9677 6.5337 18.8337 80.1425 25.4285 2.5759 0.7058 1.0907 4.1971 20.1237 49.5153 52.7258 164.8629 25.3352 198.1255 1.4197 1.8124 64.2501 118.4738 16.1645 354.6932 67.6806 419.8929 23.7280 5.0603 352.9434 41.9038 111.5402 79.3542 15.2045 566.3541 58.3853 28.2157 16.9006 306.0564 4.2947 25.0654 253.3123 100.7194 355.3320 1438.3285 269.9344 27.5496 4.1638 0.7244 0.6646 12.9720 7.3752 0.0694 5.7782 6.7792 0.7125 43.6144 0.5579 1.7465 0.13 0.01 0.04 0.18 0.03 0.06 0.17 0.04 0.06 0.28 0.09 0.11 0.31 0.10 0.13 0.27 0.17 0.14 0.35 0.02 0.12 0.02 -0.04 -0.02 -0.04 -0.05 -0.04 -0.07 -0.06 -0.06 -0.03 -0.07 -0.09 -0.02 -0.09 -0.13 -0.02 -0.07 -0.05 -0.10 -0.11 -0.09 0.02 -0.06 -0.03 -0.07 -0.03 -0.01 -0.04 -0.06 -0.09 -0.05 -0.01 -0.01 -0.05 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