Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 6-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 34 34 (5D, 7F) def2SVP UM062X def2SVP FTS #popt=(modredundant,ts,noeigen,maxstep=6,gdiis,recalc=20) freq scrf=(smd,solvent=thf) nosymm guess=read def2svp um062x 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:-4.6491,-.1471,.3173;-5.4735,-.1361,1.2034;-4.9271,-.451,-.9556;-6.284,-.7707,-1.2337;-6.3337,-1.0067,-2.3014;-6.6089,-1.636,-.6398;-6.9389,.0818,-1.0054;-3.2427,.1734,.5127;-2.122,.3189,-.3667;-1.3625,-.6773,-.2189;-1.3737,1.0956,.7853;-1.2178,2.1745,.679;-2.532,.6794,1.7273;-2.2727,-.0711,2.4907;-3.0208,1.536,2.2148;-2.1994,.5986,-1.4248;1.1342,.9717,.6434;1.0856,-1.2943,.3955;1.8998,-.1483,.3496;1.4186,-2.4213,.1435;1.4386,2.133,.6354;-.1907,-.8806,.7963;-.1148,.4406,.9851;3.2726,-.125,-.0158;4.1312,-1.1099,.4783;3.7514,.8808,-.8593;5.4763,-1.0881,.116;3.7431,-1.8891,1.1334;5.1021,.8992,-1.2013;3.0723,1.6432,-1.2396;5.9664,-.084,-.7194;6.146,-1.8603,.4979;5.4768,1.6861,-1.8578;7.0216,-.0688,-.9956; /home/kwy/g16/g16 Output=/home/kwy/Working/cycloadd/IM2_UKS_CV_ene_2_stab.log chk=IM2_UKS_CV_ene_2_stab.chk #p opt=(modredundant,ts,noeigen,maxstep=6,gdiis,recalc=20) freq scrf=( 1/5=1,8=6,10=4,11=1,18=120,19=11,26=3,38=1,71=20/1,3 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=2,72=20,74=-55,116=2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=6,10=4,11=1,18=20,19=11,26=3,71=20/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=20,74=-55,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=6,11=1,18=20,19=11,26=3,71=20/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 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 R36 R37 1 1 1 3 4 4 4 8 8 9 9 9 10 11 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 22 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2103 1.3378 1.4557 1.4216 1.0946 1.0987 1.0989 1.4319 1.4955 1.2614 1.578 1.0972 1.5636 1.0953 1.55 1.4331 1.1014 1.1001 1.3882 1.2006 1.3996 1.4065 1.2019 1.4003 1.4208 1.3368 1.3969 1.3972 1.3931 1.0895 1.3935 1.0896 1.3951 1.0912 1.395 1.0911 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 10 10 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 10 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 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 22 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.8561 123.9056 112.2379 115.8205 106.4196 110.7067 110.7152 110.1228 110.0487 108.8152 134.1156 129.9893 95.3096 108.6079 88.4436 124.2637 91.0093 110.9006 127.7298 129.049 118.7857 87.5434 107.0646 115.4569 109.7965 116.6781 87.2653 116.3796 114.3423 115.3537 113.0951 109.1513 129.7278 103.7529 126.5129 126.6419 107.2339 126.1238 109.3395 125.039 125.5276 122.3866 90.3313 106.3004 125.2009 112.4655 113.0308 119.429 119.8803 120.6903 119.3706 119.865 120.7624 119.3313 120.0559 120.6122 120.408 119.3737 120.2167 120.4269 119.342 120.2288 119.7666 120.1008 120.1326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 11 16 8 8 8 10 10 10 16 16 16 9 9 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 10 10 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 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 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 13 13 10 10 10 11 11 11 11 11 11 11 11 11 22 22 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 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 11 14 15 11 14 15 22 22 22 12 13 23 12 13 23 12 13 23 18 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 10 23 10 23 25 26 25 26 11 17 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 0.0954 -179.6957 -174.8585 -5.8931 4.9325 173.8979 -179.1089 -59.4509 61.3176 -107.2256 162.2333 25.9968 81.2436 -9.2975 -145.534 -162.5928 80.3531 -48.4248 9.4746 -107.5794 123.6426 -87.9414 0.756 132.1985 -108.923 8.9372 126.1255 142.488 -99.6518 17.5364 24.7931 142.6533 -100.1584 -128.8282 -19.192 -8.5609 109.4475 -123.9169 112.3285 -129.6631 -3.0275 -116.4487 1.5596 128.1952 109.6429 -34.4337 -20.5859 -164.6625 -154.3841 61.5393 -175.5028 1.1305 5.3859 -177.9808 -149.9037 -5.9994 30.9467 174.851 177.0475 0.4346 -3.1963 -179.8092 100.5754 -0.5302 -79.6667 179.2276 140.5828 -39.2203 -43.3214 136.8755 28.711 -119.8938 152.7504 4.1455 179.8113 0.3271 -0.3873 -179.8714 179.4602 -0.2674 -0.3403 179.9321 0.7582 -179.6948 -179.7623 -0.2153 0.7052 -179.838 -179.5687 -0.112 -0.3995 179.6746 -179.9426 0.1314 -0.3404 179.5855 -179.7923 0.1336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. saddle point Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.18313 0.00273 0.00345 0.00431 0.00561 0.00608 0.00700 0.00770 0.01001 0.01368 0.01467 0.01771 0.01811 0.01938 0.01946 0.02006 0.02242 0.02418 0.02470 0.02612 0.02803 0.02850 0.03035 0.03063 0.03366 0.03521 0.03830 0.04003 0.04060 0.05064 0.05198 0.05217 0.05554 0.06402 0.07185 0.08090 0.08319 0.08743 0.10114 0.10441 0.10790 0.10994 0.11221 0.11626 0.11920 0.12210 0.13181 0.16559 0.17111 0.17511 0.18276 0.18814 0.18853 0.18999 0.19390 0.19955 0.20324 0.22174 0.23436 0.24512 0.25571 0.25635 0.26149 0.27371 0.29493 0.29908 0.30850 0.32152 0.32628 0.34091 0.34621 0.34785 0.34913 0.35371 0.35777 0.35923 0.36613 0.36656 0.36854 0.36999 0.37048 0.38219 0.39023 0.39396 0.39661 0.40186 0.43670 0.44037 0.47258 0.49670 0.49831 0.50929 0.53763 0.90026 0.92338 0.93109 R13 R10 R8 R26 R3 1 -0.60676 0.47552 -0.30875 0.23401 0.14380 R21 D15 A17 D13 R16 1 2 0.00011894 0.00000001 0.00000058 0.00000058 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 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.27872 2.51082 2.78630 2.69389 2.06756 2.07569 2.07578 2.65283 2.81792 2.31264 3.03390 2.07216 3.09159 2.06974 2.91401 2.69373 2.08165 2.07813 2.61596 2.27390 2.64716 2.68078 2.27780 2.61469 2.68185 2.57025 2.64231 2.64200 2.63243 2.05819 2.63359 2.05808 2.63655 2.06212 2.63535 2.06210 2.06184 2.17854 2.14995 1.95470 2.02449 1.85515 1.92661 1.92759 1.92462 1.92525 1.90442 2.32378 2.25674 1.68762 1.90378 1.51969 2.18077 1.54713 1.91534 2.28412 2.30619 2.02359 1.51561 1.89363 2.00224 1.93707 2.05645 1.50911 2.00819 2.00387 2.00781 2.00128 1.90960 2.26412 1.81297 2.20597 2.18857 1.87706 2.21755 1.90853 2.18612 2.18749 2.12362 1.53567 1.85469 2.13638 1.97034 1.96379 2.08654 2.09457 2.10208 2.08519 2.09149 2.10647 2.08508 2.09326 2.10481 2.10264 2.08313 2.09738 2.10257 2.08313 2.09746 2.08869 2.09727 2.09723 -0.00163 3.13882 -3.03042 -0.11929 0.11229 3.02342 3.13644 -1.05958 1.04798 -2.02341 2.73176 0.29208 1.29711 -0.23091 -2.67059 -2.73224 1.52541 -0.71466 0.24074 -1.78480 2.25833 -1.61725 -0.10875 2.21927 -1.80318 0.22196 2.28713 2.57439 -1.68365 0.38152 0.56318 2.58833 -1.62969 -2.09122 -0.20771 -0.20889 1.81702 -2.22896 1.83644 -2.42085 -0.18364 -2.11611 -0.09021 2.14700 1.81158 -0.62315 -0.43103 -2.86576 -2.78978 1.05868 -3.05122 0.04325 0.10687 -3.08184 -2.55605 -0.11899 0.60131 3.03837 3.08374 -0.01069 -0.06267 3.12609 1.69672 -0.01155 -1.44980 3.12513 2.47841 -0.66091 -0.71768 2.42618 0.45114 -2.05498 2.58889 0.08278 3.13832 0.00590 -0.00555 -3.13797 3.13109 -0.00201 -0.00822 -3.14132 0.01343 -3.13671 -3.13741 -0.00437 0.01429 -3.13515 -3.13586 -0.00211 -0.00747 3.13442 -3.14044 0.00144 -0.00653 3.13477 -3.14021 0.00109 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 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-0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00012 -0.00012 -0.00008 -0.00007 -0.00003 0.00009 -0.00010 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 2.27872 2.51083 2.78627 2.69389 2.06756 2.07569 2.07578 2.65284 2.81793 2.31267 3.03377 2.07216 3.09145 2.06974 2.91403 2.69376 2.08165 2.07813 2.61597 2.27389 2.64717 2.68075 2.27779 2.61472 2.68185 2.57025 2.64230 2.64200 2.63243 2.05819 2.63359 2.05808 2.63655 2.06212 2.63535 2.06210 2.06184 2.17853 2.14995 1.95471 2.02449 1.85515 1.92662 1.92759 1.92462 1.92525 1.90442 2.32383 2.25676 1.68757 1.90376 1.51974 2.18079 1.54718 1.91528 2.28410 2.30614 2.02363 1.51562 1.89362 2.00222 1.93706 2.05644 1.50911 2.00818 2.00390 2.00781 2.00128 1.90959 2.26411 1.81298 2.20598 2.18858 1.87706 2.21753 1.90853 2.18612 2.18749 2.12353 1.53572 1.85469 2.13635 1.97030 1.96378 2.08654 2.09456 2.10208 2.08518 2.09149 2.10647 2.08507 2.09326 2.10482 2.10264 2.08313 2.09738 2.10257 2.08313 2.09746 2.08870 2.09726 2.09722 -0.00157 3.13890 -3.03061 -0.11932 0.11209 3.02337 3.13650 -1.05952 1.04804 -2.02321 2.73188 0.29217 1.29719 -0.23090 -2.67062 -2.73238 1.52527 -0.71479 0.24072 -1.78481 2.25831 -1.61735 -0.10878 2.21922 -1.80319 0.22195 2.28712 2.57441 -1.68363 0.38153 0.56325 2.58839 -1.62962 -2.09121 -0.20768 -0.20888 1.81701 -2.22898 1.83648 -2.42082 -0.18362 -2.11611 -0.09022 2.14698 1.81148 -0.62312 -0.43116 -2.86576 -2.78987 1.05871 -3.05124 0.04328 0.10686 -3.08181 -2.55592 -0.11899 0.60144 3.03837 3.08377 -0.01070 -0.06264 3.12608 1.69673 -0.01157 -1.44979 3.12510 2.47829 -0.66103 -0.71775 2.42611 0.45111 -2.05488 2.58879 0.08280 3.13833 0.00590 -0.00555 -3.13797 3.13107 -0.00202 -0.00823 -3.14132 0.01344 -3.13671 -3.13741 -0.00437 0.01429 -3.13515 -3.13585 -0.00211 -0.00747 3.13441 -3.14044 0.00145 -0.00653 3.13477 -3.14021 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000558 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.280628e-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 R36 R37 1 1 1 3 4 4 4 8 8 9 9 9 10 11 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 22 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2058 1.3287 1.4744 1.4255 1.0941 1.0984 1.0985 1.4038 1.4912 1.2238 1.6055 1.0965 1.636 1.0953 1.542 1.4255 1.1016 1.0997 1.3843 1.2033 1.4008 1.4186 1.2054 1.3836 1.4192 1.3601 1.3982 1.3981 1.393 1.0891 1.3936 1.0891 1.3952 1.0912 1.3946 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 A64 A65 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 10 10 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 10 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 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 22 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 124.8211 123.1829 111.996 115.9949 106.2923 110.3868 110.443 110.2726 110.3088 109.1152 133.1431 129.3018 96.6933 109.0784 87.0717 124.9487 88.6441 109.741 130.8704 132.1348 115.9433 86.8381 108.4968 114.7197 110.9859 117.8257 86.4657 115.0608 114.8135 115.0389 114.6647 109.412 129.7244 103.8754 126.393 125.3957 107.5477 127.056 109.3505 125.2557 125.3337 121.6742 87.9872 106.266 122.4058 112.8923 112.5169 119.5498 120.01 120.4402 119.4724 119.8336 120.692 119.4661 119.9352 120.5969 120.4725 119.3544 120.1712 120.4683 119.3544 120.1758 119.6734 120.1644 120.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 11 16 8 8 8 10 10 10 16 16 16 9 9 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 10 10 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 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 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 13 13 10 10 10 11 11 11 11 11 11 11 11 11 22 22 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 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 11 14 15 11 14 15 22 22 22 12 13 23 12 13 23 12 13 23 18 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 10 23 10 23 25 26 25 26 11 17 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 -0.0934 179.8414 -173.6305 -6.8346 6.4336 173.2294 179.7047 -60.7096 60.0448 -115.9326 156.5182 16.7349 74.3189 -13.2302 -153.0136 -156.546 87.3994 -40.9469 13.7934 -102.2612 129.3925 -92.6615 -6.2308 127.1551 -103.3148 12.7175 131.043 147.5018 -96.4659 21.8597 32.268 148.3003 -93.3742 -119.818 -11.901 -11.9683 104.1073 -127.7101 105.2201 -138.7043 -10.5217 -121.2444 -5.1688 123.0138 103.7959 -35.704 -24.6962 -164.1961 -159.8424 60.6578 -174.8222 2.4781 6.1233 -176.5764 -146.4511 -6.8175 34.4523 174.0859 176.6855 -0.6123 -3.5905 179.1118 97.2146 -0.6615 -83.0673 179.0566 142.0027 -37.8674 -41.12 139.0099 25.8483 -117.7414 148.3325 4.7428 179.8125 0.3381 -0.318 -179.7923 179.398 -0.1152 -0.471 -179.9842 0.7697 -179.7202 -179.7606 -0.2504 0.8187 -179.631 -179.6714 -0.1211 -0.4277 179.5888 -179.9339 0.0827 -0.3742 179.6093 -179.9208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Matrix inversion 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 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1.091218 2.482939 2.159961 4.308459 0.000000 11.716208 12.682530 11.873619 13.248823 13.332184 13.746881 13.813301 10.328876 9.096071 8.459966 8.620635 8.667864 9.965192 9.988270 10.664662 9.076971 6.202689 6.226995 5.298829 6.163219 6.226259 7.472421 7.426989 3.879670 3.408563 3.408596 2.160295 4.312138 2.159701 4.311141 1.091079 2.491885 2.491285 0.000000 0.9661623 0.1223486 0.1199285 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= 371 371 371 371 371 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= 371 371 371 371 371 MxSgAt= 34 MxSgA2= 34. 1 0.5326 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: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. 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. 10399 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203479159. 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= 0. 99 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 3.89D-01 2.61D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 1.13D-01 8.84D-02. 99 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 6.41D-03 2.96D-02. 99 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 2.46D-04 3.74D-03. 99 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 3.26D-06 2.29D-04. 99 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 3.04D-08 1.99D-05. 97 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 2.16D-10 1.21D-06. 62 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.39D-12 1.12D-07. 7 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 9.03D-15 1.04D-08. 1 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 5.94D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.06D-16 Solved reduced A of dimension 761 with 105 vectors. 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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 -0.007470875 -0.001761642 -0.001993867 0.002587741 0.000180558 -0.001354939 0.001511496 0.000742297 0.002527146 -0.000915619 -0.000254619 -0.000367113 0.000124558 0.000013872 0.000031868 0.000164964 -0.000049346 -0.000004782 0.000171341 0.000065999 0.000091802 0.012572048 0.003599506 -0.003624082 -0.003834649 -0.005058193 0.003169235 -0.012456343 0.008694729 -0.003635613 0.000734969 0.000555289 0.000745417 -0.001197031 0.000093410 -0.001002699 0.000947897 -0.000081427 0.000430464 -0.000414406 -0.000203118 -0.000158418 -0.000545128 -0.000219657 0.000128453 0.000120447 -0.002057748 -0.000576865 -0.001006880 0.000904372 0.000181836 -0.003843247 -0.000469215 0.001842570 0.000170777 0.001693886 -0.000679378 0.001209586 -0.000774937 -0.000424634 0.000617072 0.001158655 -0.000101648 0.009790657 -0.011654864 0.000993368 0.000664490 0.005140318 0.003613295 -0.000257898 0.000271213 0.000430004 0.000164849 -0.000293088 -0.000126419 0.000129075 -0.000017894 -0.000321551 -0.000076244 -0.000070515 0.000028623 0.000094774 0.000005549 0.000056381 0.000048324 -0.000164545 0.000058110 0.000081585 -0.000146480 0.000112851 -0.000182332 0.000041736 -0.000048620 0.000040349 0.000021442 -0.000040942 0.000116527 0.000049020 0.000042582 0.000137125 0.000045437 -0.000022435 0.012572048 0.002922742 (Enter /home/kwy/g16/l716.exe) 0.4861 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4302 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3672 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2989 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3053 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3161 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1005.23998367983 -1005.23998419738 -0.000000517544 -1005.23998422724 -0.000000029859 -1005.23998422780 -0.000000000569 -1005.23998422878 -0.000000000977 -1005.23998422881 -0.000000000026 -1005.23998422882 -0.000000000012 -1005.23998423 7 0.3158 9.960665959984e+02 -5.526904111662e+03 1.932804301238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763651298 LenY= 14763506457 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. 0.3158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 383.002 -36.799 218.861 -9.634 -20.201 176.659 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 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.02439 0.01927 0.00137 -0.00069 0.00000 0.00043 0.00050 0.07394 -0.03900 0.02521 0.04434 -0.00069 -0.02138 0.01007 0.00637 0.00562 0.00710 0.01840 0.00671 -0.02828 -0.01465 -0.04271 -0.05146 -0.00067 0.00039 0.00067 -0.00014 -0.00001 -0.00011 -0.00002 0.00019 0.00001 0.00001 -0.00002 -13.70733 -5.84030 -0.41611 -0.38769 0.00033 0.95071 1.11084 41.56126 -21.92439 56.34911 24.92419 -1.53677 -12.01904 22.50056 14.24527 12.54970 3.98933 10.34245 1.08415 8.57042 4.43913 -6.90013 -8.31318 -0.37522 0.21903 0.37872 -0.08095 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ES64L-G16RevC.01 UM062X def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/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:-4.6619,-.0734,.2658;-5.5113,.0589,1.1114;-4.8971,-.3902,-1.0029;-6.2649,-.5826,-1.3556;-6.2754,-.8282,-2.4217;-6.6987,-1.4052,-.7712;-6.8416,.3337,-1.1698;-3.2225,.1009,.5337;-2.087,.1126,-.2916;-1.3689,-.8337,.0026;-1.3628,.9699,.8565;-1.2647,2.0435,.6631;-2.5437,.5846,1.7702;-2.3212,-.1952,2.5158;-3.0368,1.4337,2.2654;-2.1031,.2409,-1.3805;1.1062,.9377,.6626;1.1509,-1.3479,.5977;1.9097,-.1627,.4182;1.5503,-2.4686,.4041;1.3483,2.1097,.5371;-.1077,-.9752,1.035;-.0928,.3818,1.127;3.263,-.1109,-.006;4.1796,-1.0389,.4977;3.6725,.865,-.9196;5.5067,-.989,.0772;3.8491,-1.7971,1.2064;5.0068,.9134,-1.3188;2.9517,1.5839,-1.3065;5.9262,-.0127,-.827;6.2194,-1.7171,.468;5.3258,1.6796,-2.0273;6.9683,.0258,-1.1478; 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: "IM2_UKS_CV_ene_2_stab.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 9 9 9 10 11 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 22 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2058 1.3287 1.4744 1.4255 1.0941 1.0984 1.0985 1.4038 1.4912 1.2238 1.6055 1.0965 1.636 1.0953 1.542 1.4255 1.1016 1.0997 1.3843 1.2033 1.4008 1.4186 1.2054 1.3836 1.4192 1.3601 1.3982 1.3981 1.393 1.0891 1.3936 1.0891 1.3952 1.0912 1.3946 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 A64 A65 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 10 10 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 10 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 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 22 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 124.8211 123.1829 111.996 115.9949 106.2923 110.3868 110.443 110.2726 110.3088 109.1152 133.1431 129.3018 96.6933 109.0784 87.0717 124.9487 88.6441 109.741 130.8704 132.1348 115.9433 86.8381 108.4968 114.7197 110.9859 117.8257 86.4657 115.0608 114.8135 115.0389 114.6647 109.412 129.7244 103.8754 126.393 125.3957 107.5477 127.056 109.3505 125.2557 125.3337 121.6742 87.9872 106.266 122.4058 112.8923 112.5169 119.5498 120.01 120.4402 119.4724 119.8336 120.692 119.4661 119.9352 120.5969 120.4725 119.3544 120.1712 120.4683 119.3544 120.1758 119.6734 120.1644 120.1622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 11 16 8 8 8 10 10 10 16 16 16 9 9 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 10 10 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 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 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 13 13 10 10 10 11 11 11 11 11 11 11 11 11 22 22 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 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 11 14 15 11 14 15 22 22 22 12 13 23 12 13 23 12 13 23 18 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 10 23 10 23 25 26 25 26 11 17 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 -0.0934 179.8414 -173.6305 -6.8346 6.4336 173.2294 179.7047 -60.7096 60.0448 -115.9326 156.5182 16.7349 74.3189 -13.2302 -153.0136 -156.546 87.3994 -40.9469 13.7934 -102.2612 129.3925 -92.6615 -6.2308 127.1551 -103.3148 12.7175 131.043 147.5018 -96.4659 21.8597 32.268 148.3003 -93.3742 -119.818 -11.901 -11.9683 104.1073 -127.7101 105.2201 -138.7043 -10.5217 -121.2444 -5.1688 123.0138 103.7959 -35.704 -24.6962 -164.1961 -159.8424 60.6578 -174.8222 2.4781 6.1233 -176.5764 -146.4511 -6.8175 34.4523 174.0859 176.6855 -0.6123 -3.5905 179.1118 97.2146 -0.6615 -83.0673 179.0566 142.0027 -37.8674 -41.12 139.0099 25.8483 -117.7414 148.3325 4.7428 179.8125 0.3381 -0.318 -179.7923 179.398 -0.1152 -0.471 -179.9842 0.7697 -179.7202 -179.7606 -0.2504 0.8187 -179.631 -179.6714 -0.1211 -0.4277 179.5888 -179.9339 0.0827 -0.3742 179.6093 -179.9208 0.0627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.21692 0.00211 0.00353 0.00413 0.00569 0.00595 0.00668 0.00757 0.00968 0.01387 0.01571 0.01790 0.01826 0.01895 0.01951 0.02187 0.02257 0.02430 0.02505 0.02610 0.02780 0.02815 0.03030 0.03067 0.03274 0.03500 0.03808 0.03924 0.04040 0.04945 0.05140 0.05307 0.05644 0.06390 0.07315 0.08077 0.08096 0.08310 0.10380 0.10460 0.10717 0.11007 0.11273 0.11731 0.11931 0.12259 0.13323 0.15872 0.17187 0.17404 0.18392 0.18827 0.18866 0.19039 0.19336 0.20128 0.20644 0.22279 0.22774 0.24874 0.25317 0.25824 0.26331 0.27223 0.29597 0.30112 0.32087 0.33180 0.34144 0.34514 0.34745 0.34921 0.35015 0.35586 0.35950 0.36068 0.36585 0.36639 0.36830 0.37102 0.37178 0.38157 0.38849 0.39539 0.39921 0.40521 0.43684 0.44319 0.47713 0.49646 0.49799 0.52049 0.53728 0.90286 0.91381 0.93315 R13 R10 R8 R26 R3 1 -0.57784 0.43109 -0.33579 0.26626 0.18125 R21 R24 A17 A20 R16 Angle between quadratic step and forces= 77.35 degrees. 1 2 0.00018713 0.00000003 0.00000002 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 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.27872 2.51082 2.78630 2.69389 2.06756 2.07569 2.07578 2.65283 2.81792 2.31264 3.03390 2.07216 3.09159 2.06974 2.91401 2.69373 2.08165 2.07813 2.61596 2.27390 2.64716 2.68078 2.27780 2.61469 2.68185 2.57025 2.64231 2.64200 2.63243 2.05819 2.63359 2.05808 2.63655 2.06212 2.63535 2.06210 2.06184 2.17854 2.14995 1.95470 2.02449 1.85515 1.92661 1.92759 1.92462 1.92525 1.90442 2.32378 2.25674 1.68762 1.90378 1.51969 2.18077 1.54713 1.91534 2.28412 2.30619 2.02359 1.51561 1.89363 2.00224 1.93707 2.05645 1.50911 2.00819 2.00387 2.00781 2.00128 1.90960 2.26412 1.81297 2.20597 2.18857 1.87706 2.21755 1.90853 2.18612 2.18749 2.12362 1.53567 1.85469 2.13638 1.97034 1.96379 2.08654 2.09457 2.10208 2.08519 2.09149 2.10647 2.08508 2.09326 2.10481 2.10264 2.08313 2.09738 2.10257 2.08313 2.09746 2.08869 2.09727 2.09723 -0.00163 3.13882 -3.03042 -0.11929 0.11229 3.02342 3.13644 -1.05958 1.04798 -2.02341 2.73176 0.29208 1.29711 -0.23091 -2.67059 -2.73224 1.52541 -0.71466 0.24074 -1.78480 2.25833 -1.61725 -0.10875 2.21927 -1.80318 0.22196 2.28713 2.57439 -1.68365 0.38152 0.56318 2.58833 -1.62969 -2.09122 -0.20771 -0.20889 1.81702 -2.22896 1.83644 -2.42085 -0.18364 -2.11611 -0.09021 2.14700 1.81158 -0.62315 -0.43103 -2.86576 -2.78978 1.05868 -3.05122 0.04325 0.10687 -3.08184 -2.55605 -0.11899 0.60131 3.03837 3.08374 -0.01069 -0.06267 3.12609 1.69672 -0.01155 -1.44980 3.12513 2.47841 -0.66091 -0.71768 2.42618 0.45114 -2.05498 2.58889 0.08278 3.13832 0.00590 -0.00555 -3.13797 3.13109 -0.00201 -0.00822 -3.14132 0.01343 -3.13671 -3.13741 -0.00437 0.01429 -3.13515 -3.13586 -0.00211 -0.00747 3.13442 -3.14044 0.00144 -0.00653 3.13477 -3.14021 0.00109 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00036 -0.00005 -0.00037 -0.00006 0.00008 0.00008 0.00008 0.00043 0.00031 0.00025 0.00019 0.00007 0.00001 -0.00033 -0.00035 -0.00034 -0.00009 -0.00010 -0.00010 -0.00010 0.00001 -0.00002 -0.00008 -0.00007 -0.00009 -0.00002 -0.00001 -0.00004 0.00005 0.00006 0.00004 -0.00005 0.00001 0.00006 0.00006 0.00004 0.00013 0.00014 0.00011 0.00006 0.00006 0.00004 0.00000 0.00009 -0.00006 0.00003 0.00000 0.00009 -0.00004 0.00005 -0.00003 0.00006 0.00013 0.00002 0.00014 0.00003 0.00003 -0.00005 0.00003 -0.00006 0.00008 -0.00002 0.00008 -0.00002 -0.00016 -0.00015 -0.00006 -0.00005 -0.00005 0.00002 -0.00008 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 2.27872 2.51083 2.78626 2.69389 2.06756 2.07569 2.07578 2.65286 2.81793 2.31271 3.03371 2.07217 3.09135 2.06974 2.91405 2.69378 2.08165 2.07813 2.61598 2.27389 2.64716 2.68073 2.27779 2.61474 2.68185 2.57024 2.64230 2.64199 2.63243 2.05819 2.63359 2.05808 2.63655 2.06212 2.63535 2.06210 2.06184 2.17852 2.14994 1.95472 2.02449 1.85515 1.92662 1.92759 1.92462 1.92525 1.90442 2.32388 2.25676 1.68755 1.90373 1.51977 2.18081 1.54722 1.91524 2.28408 2.30610 2.02365 1.51562 1.89362 2.00223 1.93705 2.05642 1.50912 2.00819 2.00389 2.00782 2.00126 1.90958 2.26410 1.81297 2.20598 2.18859 1.87706 2.21752 1.90853 2.18612 2.18748 2.12356 1.53576 1.85469 2.13639 1.97029 1.96378 2.08654 2.09456 2.10209 2.08518 2.09149 2.10647 2.08507 2.09326 2.10482 2.10264 2.08313 2.09738 2.10257 2.08313 2.09746 2.08870 2.09726 2.09722 -0.00154 3.13893 -3.03078 -0.11934 0.11191 3.02336 3.13652 -1.05950 1.04806 -2.02297 2.73207 0.29233 1.29730 -0.23084 -2.67058 -2.73257 1.52506 -0.71500 0.24065 -1.78490 2.25823 -1.61735 -0.10873 2.21926 -1.80326 0.22190 2.28704 2.57437 -1.68366 0.38149 0.56324 2.58839 -1.62965 -2.09127 -0.20770 -0.20883 1.81708 -2.22892 1.83657 -2.42071 -0.18352 -2.11606 -0.09015 2.14704 1.81158 -0.62306 -0.43109 -2.86574 -2.78978 1.05877 -3.05126 0.04330 0.10684 -3.08178 -2.55593 -0.11897 0.60144 3.03840 3.08377 -0.01074 -0.06264 3.12603 1.69679 -0.01156 -1.44972 3.12511 2.47826 -0.66106 -0.71774 2.42613 0.45109 -2.05495 2.58881 0.08277 3.13833 0.00591 -0.00554 -3.13796 3.13107 -0.00203 -0.00823 -3.14133 0.01344 -3.13671 -3.13741 -0.00437 0.01429 -3.13515 -3.13585 -0.00211 -0.00748 3.13441 -3.14044 0.00144 -0.00652 3.13477 -3.14020 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001131 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.106320e-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 R36 R37 1 1 1 3 4 4 4 8 8 9 9 9 10 11 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 22 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2058 1.3287 1.4744 1.4255 1.0941 1.0984 1.0985 1.4038 1.4912 1.2238 1.6055 1.0965 1.636 1.0953 1.542 1.4255 1.1016 1.0997 1.3843 1.2033 1.4008 1.4186 1.2054 1.3836 1.4192 1.3601 1.3982 1.3981 1.393 1.0891 1.3936 1.0891 1.3952 1.0912 1.3946 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 A64 A65 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 10 10 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 10 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 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 22 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 124.8211 123.1829 111.996 115.9949 106.2923 110.3868 110.443 110.2726 110.3088 109.1152 133.1431 129.3018 96.6933 109.0784 87.0717 124.9487 88.6441 109.741 130.8704 132.1348 115.9433 86.8381 108.4968 114.7197 110.9859 117.8257 86.4657 115.0608 114.8135 115.0389 114.6647 109.412 129.7244 103.8754 126.393 125.3957 107.5477 127.056 109.3505 125.2557 125.3337 121.6742 87.9872 106.266 122.4058 112.8923 112.5169 119.5498 120.01 120.4402 119.4724 119.8336 120.692 119.4661 119.9352 120.5969 120.4725 119.3544 120.1712 120.4683 119.3544 120.1758 119.6734 120.1644 120.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 11 16 8 8 8 10 10 10 16 16 16 9 9 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 10 10 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 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 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 13 13 10 10 10 11 11 11 11 11 11 11 11 11 22 22 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 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 11 14 15 11 14 15 22 22 22 12 13 23 12 13 23 12 13 23 18 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 10 23 10 23 25 26 25 26 11 17 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 -0.0934 179.8414 -173.6305 -6.8346 6.4336 173.2294 179.7047 -60.7096 60.0448 -115.9326 156.5182 16.7349 74.3189 -13.2302 -153.0136 -156.546 87.3994 -40.9469 13.7934 -102.2612 129.3925 -92.6615 -6.2308 127.1551 -103.3148 12.7175 131.043 147.5018 -96.4659 21.8597 32.268 148.3003 -93.3742 -119.818 -11.901 -11.9683 104.1073 -127.7101 105.2201 -138.7043 -10.5217 -121.2444 -5.1688 123.0138 103.7959 -35.704 -24.6962 -164.1961 -159.8424 60.6578 -174.8222 2.4781 6.1233 -176.5764 -146.4511 -6.8175 34.4523 174.0859 176.6855 -0.6123 -3.5905 179.1118 97.2146 -0.6615 -83.0673 179.0566 142.0027 -37.8674 -41.12 139.0099 25.8483 -117.7414 148.3325 4.7428 179.8125 0.3381 -0.318 -179.7923 179.398 -0.1152 -0.471 -179.9842 0.7697 -179.7202 -179.7606 -0.2504 0.8187 -179.631 -179.6714 -0.1211 -0.4277 179.5888 -179.9339 0.0827 -0.3742 179.6093 -179.9208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.205845 0.000000 1.328669 2.247032 0.000000 2.336207 2.658052 1.425546 0.000000 3.224256 3.722014 2.025922 1.094106 0.000000 2.645338 2.664116 2.080774 1.098409 1.798991 0.000000 2.641519 2.654962 2.081501 1.098455 1.799425 1.789782 0.000000 1.474446 2.360985 2.325262 3.645940 4.349465 4.006898 4.006707 0.000000 2.641121 3.701022 2.942096 4.366997 4.792224 4.878736 4.840067 1.403818 0.000000 3.389865 4.380182 3.695430 5.087107 5.472720 5.415919 5.717279 2.142770 1.223794 0.000000 3.510214 4.255069 4.218911 5.597736 6.173637 6.063246 5.876040 2.077971 1.605469 1.995550 0.000000 4.022433 4.708913 4.679009 5.997791 6.547493 6.593893 6.114272 2.761043 2.305570 2.953834 1.095257 0.000000 2.680090 3.085022 3.765513 4.998026 5.787361 5.261381 5.213268 1.491177 2.163859 2.552677 1.542030 2.233828 0.000000 3.249014 3.494842 4.365173 5.539897 6.357281 5.606329 5.856358 2.197409 2.833883 2.762387 2.242572 3.091980 1.101559 0.000000 2.984995 3.056933 4.179578 5.253276 6.129673 5.539783 5.242718 2.193016 3.030751 3.611544 2.236628 2.465749 1.099699 1.796663 0.000000 3.058789 4.225912 2.889160 4.242524 4.431099 4.919357 4.744001 2.221869 1.096540 1.899105 2.466546 2.851054 3.199845 3.926641 3.948020 0.000000 5.869472 6.690719 6.370049 7.792162 8.192636 8.274165 8.178594 4.410734 3.433306 3.114430 2.476784 2.616045 3.830564 4.057683 4.469873 3.867780 0.000000 5.960165 6.828536 6.329173 7.706878 8.033491 7.968315 8.356543 4.607617 3.661685 2.639726 3.428967 4.164205 4.331227 4.130803 5.296770 4.126292 2.286953 0.000000 6.573953 7.456626 6.957318 8.375366 8.689261 8.778544 8.908000 5.140256 4.068521 3.372248 3.490548 3.873469 4.713696 4.722414 5.516225 4.415990 1.384308 1.418610 0.000000 6.659367 7.533576 6.918710 8.229872 8.480374 8.399861 8.986259 5.422040 4.513987 3.369812 4.529190 5.324410 5.286643 4.961434 6.303454 4.886015 3.444818 1.205358 2.333708 0.000000 6.400107 7.182612 6.901174 8.294031 8.689401 8.878065 8.552228 4.992710 4.059038 4.041320 2.958189 2.616798 4.358200 4.763688 4.761649 4.368271 1.203294 3.463742 2.343788 4.584656 0.000000 4.705874 5.502185 5.237725 6.616645 7.071795 6.847492 7.205465 3.333322 2.619260 1.635998 2.321690 3.254068 2.984493 2.774963 3.986972 3.360802 2.295971 1.383636 2.260640 2.318906 3.447370 0.000000 4.671789 5.428204 5.311717 6.722232 7.230615 7.101738 7.129065 3.197819 2.462023 2.090479 1.425462 2.085621 2.542022 2.688398 3.327169 3.216953 1.400817 2.195132 2.192867 3.368457 2.326027 1.360118 0.000000 7.929609 8.846807 8.225518 9.634535 9.865593 10.074500 10.181029 6.511341 5.362209 4.687925 4.828003 5.058510 6.111962 6.127771 6.872615 5.550490 2.489652 2.520949 1.419173 2.942779 2.981996 3.632132 3.575958 0.000000 8.897066 9.772198 9.222782 10.617466 10.856960 10.958168 11.230771 7.489422 6.420178 5.574312 5.906074 6.258448 7.032599 6.858911 7.830405 6.681170 3.657853 3.046004 2.434427 2.994316 4.234586 4.321334 4.546132 1.398248 0.000000 8.470409 9.440217 8.661486 10.051759 10.202143 10.617810 10.530445 7.087808 5.842254 5.399222 5.340367 5.316881 6.778986 6.989283 7.448680 5.827527 3.015708 3.681994 2.439962 4.167541 3.012193 4.636467 4.312683 1.398085 2.427049 0.000000 10.211455 11.115957 10.476864 11.865430 12.045207 12.241904 12.481323 8.808805 7.681996 6.877735 7.185685 7.442470 8.375624 8.237269 9.146016 7.845172 4.839345 4.401377 3.706403 4.236618 5.206358 5.695553 5.859608 2.410858 1.393020 2.791960 0.000000 8.734565 9.543131 9.129992 10.503890 10.798437 10.738719 11.156895 7.352706 6.413077 5.441011 5.911178 6.418366 6.845288 6.507929 7.679550 6.802494 3.911293 2.802186 2.655848 2.525671 4.686696 4.044922 4.504656 2.157907 1.089146 3.411346 2.162306 0.000000 9.847298 10.829057 9.994406 11.370656 11.469003 11.945535 11.863505 8.474331 7.212394 6.741551 6.731076 6.673596 8.164615 8.344666 8.821476 7.141989 4.375127 4.863573 3.710498 5.133599 4.273276 5.938540 5.680740 2.411172 2.792061 1.393635 2.412025 3.881183 0.000000 7.948905 8.932779 8.098965 9.467923 9.602113 10.116883 9.873652 6.611060 5.346268 5.121103 4.865189 4.676316 6.376813 6.751151 6.974478 5.230719 2.775003 3.932394 2.666650 4.616521 2.499236 4.625087 4.078674 2.158797 3.412014 1.089086 3.881030 4.307038 2.161810 0.000000 10.644484 11.600828 10.831331 12.215847 12.332321 12.701566 12.777031 9.250014 8.031988 7.387843 7.545093 7.626032 8.879233 8.900921 9.591172 8.052370 5.133647 5.158980 4.207752 5.166720 5.227116 6.387596 6.340450 2.788591 2.420398 2.420331 1.395201 3.410646 1.394568 3.409805 0.000000 11.006595 11.881843 11.291670 12.667709 12.855352 12.981151 13.322040 9.615556 8.539351 7.653710 8.053566 8.377994 9.153415 8.913537 9.941614 8.747295 5.764588 5.083538 4.581708 4.729640 6.194914 6.395666 6.684517 3.397783 2.149795 3.883177 1.091227 2.483921 3.403301 4.972237 2.160490 0.000000 10.396370 11.398288 10.480521 11.828460 11.875657 12.477256 12.271520 9.062227 7.772818 7.433411 7.318234 7.127702 8.806158 9.090129 9.403239 7.594537 5.058723 5.786659 4.587420 6.113374 4.752000 6.778543 6.402693 3.398039 3.883268 2.150339 3.403424 4.972378 1.091218 2.482939 2.159961 4.308459 0.000000 11.716208 12.682530 11.873619 13.248823 13.332184 13.746881 13.813301 10.328876 9.096071 8.459966 8.620635 8.667864 9.965192 9.988270 10.664662 9.076971 6.202689 6.226995 5.298829 6.163219 6.226259 7.472421 7.426989 3.879670 3.408563 3.408596 2.160295 4.312138 2.159701 4.311141 1.091079 2.491885 2.491285 0.000000 0.9661623 0.1223486 0.1199285 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= 371 371 371 371 371 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1005.23998422882 -1005.23998423 1 0.3158 9.960665924369e+02 -5.526904105799e+03 1.932804298936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763651298 LenY= 14763506457 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. 0.3158 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: UHF open 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. 10399 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203479159. 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= 4.26D-14 1.00D-09 XBig12= 7.60D+02 2.17D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 8.05D+01 2.41D+00. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.88D+00 3.58D-01. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 9.28D-02 3.66D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.12D-03 3.39D-03. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 8.97D-06 2.29D-04. 100 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 6.10D-08 1.52D-05. 60 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 3.54D-10 1.17D-06. 7 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 1.77D-12 7.55D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 1.23D-14 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 782 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 422.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 889.852 -89.347 204.538 21.097 -23.877 171.920 383.003 -36.799 218.861 -9.634 -20.201 176.659 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 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.02439 0.01927 0.00137 -0.00069 0.00000 0.00043 0.00050 0.07394 -0.03900 0.02521 0.04434 -0.00069 -0.02138 0.01007 0.00637 0.00562 0.00710 0.01840 0.00671 -0.02828 -0.01465 -0.04271 -0.05146 -0.00067 0.00039 0.00067 -0.00014 -0.00001 -0.00011 -0.00002 0.00019 0.00001 0.00001 -0.00002 -13.70729 -5.84029 -0.41612 -0.38769 0.00033 0.95070 1.11084 41.56110 -21.92433 56.34899 24.92419 -1.53678 -12.01901 22.50051 14.24521 12.54971 3.98935 10.34238 1.08416 8.57040 4.43912 -6.90005 -8.31323 -0.37522 0.21903 0.37872 -0.08095 -0.02386 -0.06242 -0.03868 0.10498 0.02394 0.01958 -0.04030 -4.89110 -2.08396 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0.045638 -0.000181 -0.000525 -0.000387 -0.000924 0.397985 -0.120429 0.005296 0.008019 -0.001234 0.013977 -0.001556 -0.001225 -0.000804 -0.005291 -0.007420 -0.010889 0.179808 0.092059 0.291004 0.119125 -0.000012 0.001123 0.000533 0.000144 0.000804 0.000020 0.000270 0.000062 0.000166 0.000050 0.000020 0.002537 -0.108759 -0.022408 0.000280 0.000604 -0.000162 0.000203 -0.181184 0.064453 0.005052 -0.000884 -0.000394 -0.000154 0.004732 0.003965 -0.005776 0.006952 0.017306 0.026330 -0.301658 -0.143335 -0.440933 -0.244250 0.000067 0.000586 0.000214 0.000134 0.001058 -0.000078 -0.000219 0.000714 0.000210 0.000012 0.000058 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 0.000932 -0.027106 -0.011583 0.000040 0.000277 0.001044 -0.000232 -0.058322 0.016565 0.011086 0.011520 0.005438 0.003555 -0.000224 0.001329 0.001170 -0.007194 0.010189 -0.001473 0.010908 0.000875 0.001493 -0.006440 -0.000772 -0.000513 0.000342 -0.000178 -0.000343 -0.000236 -0.000240 0.000113 0.000022 -0.000126 -0.000036 -0.001536 0.006395 0.006079 0.001334 0.000895 0.000826 0.001215 0.012651 -0.010463 -0.024221 -0.008125 -0.000938 0.004292 0.006883 0.001238 -0.006438 -0.001862 0.008672 0.015514 -0.168761 -0.097120 -0.317101 -0.036277 0.000303 0.000293 0.000891 -0.000001 -0.000565 0.000167 0.000954 0.000461 0.000022 0.000201 0.000067 0.004296 -0.086832 -0.015021 0.000125 0.000382 0.000617 -0.000019 -0.129753 -0.012462 0.007638 0.012467 0.000328 -0.004523 -0.000960 0.004327 0.000385 0.000779 -0.002876 -0.002052 0.039668 -0.001501 -0.040323 -0.047827 -0.000668 0.000929 0.000880 -0.000317 -0.000258 -0.000239 0.000098 0.000862 -0.000019 0.000073 0.000051 -0.0485 0.969 -0.2422 0.1566 0.2468 0.9563 0.9865 0.0085 -0.1637 -0.015 0.0034 0.0116 -2.008 0.455 1.552 -0.716 0.163 0.554 -0.67 0.152 0.518 1 C 13 0.9975 0.0686 -0.0177 0.0015 0.2295 0.9733 -0.0709 0.9709 -0.2289 -0.1323 -0.1292 0.2616 9.576 9.351 -18.927 3.417 3.337 -6.754 3.194 3.119 -6.313 2 O 17 -0.6872 0.0393 0.7254 0.7068 0.2667 0.6552 -0.1677 0.963 -0.2111 -0.029 -0.022 0.0509 2.097 1.589 -3.687 0.748 0.567 -1.315 0.7 0.53 -1.23 3 O 17 0.753 0.048 -0.6563 -0.0849 0.9961 -0.0245 0.6526 0.0741 0.7541 -0.0013 -2.0E-4 0.0014 -0.169 -0.025 0.194 -0.06 -0.009 0.069 -0.056 -0.008 0.065 4 C 13 0.8337 -0.2007 -0.5145 0.0339 0.9485 -0.315 0.5512 0.2451 0.7975 -7.0E-4 -6.0E-4 0.0013 -0.372 -0.343 0.715 -0.133 -0.122 0.255 -0.124 -0.114 0.238 5 H 1 -0.4794 0.8645 -0.1511 -0.4801 -0.1142 0.8698 0.7346 0.4895 0.4698 -0.0011 -7.0E-4 0.0018 -0.573 -0.373 0.946 -0.204 -0.133 0.338 -0.191 -0.124 0.316 6 H 1 0.357 0.8688 -0.3433 -0.5176 0.4899 0.7015 0.7776 -0.0727 0.6245 -0.001 -7.0E-4 0.0017 -0.54 -0.377 0.917 -0.193 -0.134 0.327 -0.18 -0.126 0.306 7 H 1 0.9957 0.0869 -0.0322 0.0132 0.2103 0.9776 -0.0917 0.9738 -0.2082 -0.2223 -0.2089 0.4312 -29.83 -28.035 57.866 -10.644 -10.004 20.648 -9.95 -9.352 19.302 8 C 13 -0.0886 0.9942 0.0613 0.8106 0.0362 0.5845 -0.5789 -0.1014 0.8091 -0.1227 0.0492 0.0735 -16.462 6.598 9.863 -5.874 2.354 3.519 -5.491 2.201 3.29 9 C 13 0.7624 -0.333 0.5548 0.2521 0.9425 0.2192 -0.5959 -0.0272 0.8026 -0.0328 0.01 0.0228 -17.509 5.356 12.153 -6.248 1.911 4.337 -5.84 1.786 4.054 10 H 1 0.6783 -0.4883 0.5491 -0.6934 -0.1781 0.6981 0.2431 0.8543 0.4594 -0.022 0.004 0.018 -2.953 0.537 2.416 -1.054 0.192 0.862 -0.985 0.179 0.806 11 C 13 -0.6087 0.7771 -0.1599 -0.0287 0.1799 0.9833 0.7929 0.6031 -0.0872 -0.0056 -3.0E-4 0.0059 -2.967 -0.164 3.131 -1.059 -0.058 1.117 -0.99 -0.055 1.044 12 H 1 0.9396 -0.1582 -0.3034 0.3328 0.2174 0.9176 0.0792 0.9632 -0.2569 -0.0158 3.0E-4 0.0155 -2.121 0.045 2.077 -0.757 0.016 0.741 -0.708 0.015 0.693 13 C 13 0.8628 -0.0516 -0.5029 0.0901 0.9945 0.0526 0.4974 -0.0907 0.8627 -0.0072 -0.0016 0.0088 -3.828 -0.868 4.696 -1.366 -0.31 1.676 -1.277 -0.29 1.566 14 H 1 -0.4935 0.7939 -0.3552 0.8508 0.356 -0.3865 0.1804 0.4929 0.8512 -0.004 -0.0027 0.0067 -2.127 -1.465 3.592 -0.759 -0.523 1.282 -0.71 -0.489 1.198 15 H 1 0.395 -0.1043 0.9127 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