Gaussian 16 GINC-EXP-1-30 TVU3 Template file ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 29 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=water) nosymm def2svp 191.13690319999995 1 1 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6875,-.3552,.9232;1.3664,-.9324,-.5018;.9077,.449,-.3698;1.6781,1.2178,-.2281;.0463,.7479,-.9718;2.0055,-1.1487,.7939;2.0636,-2.1692,1.1821;2.8657,-.5117,1.0346;-.4142,-.575,1.6597;-1.3074,.0369,1.5173;-.4133,-1.3149,2.463;.7955,-1.9723,-1.3838;1.6532,-2.286,-2.0196;.5269,-2.8558,-.7777;-.2603,-1.4714,-2.1289;-1.2392,-2.4336,-2.4884;-1.9178,-1.9062,-3.1724;-.7793,-3.2669,-3.0467;-1.9894,-2.9537,-1.2834;-2.6273,-2.0491,-.4234;-2.0389,-4.3174,-.9842;-3.3001,-2.4915,.7113;-2.5995,-.9804,-.6495;-2.7147,-4.7807,.1452;-1.5399,-5.0357,-1.6395;-3.3319,-3.8571,.9772;-3.8025,-1.7969,1.3866;-2.7586,-5.8433,.3881;-3.9757,-4.2891,2.0649; g16 Output=BCP_Product_Cation_Water.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=water) nosymm d 1/7=10,10=4,18=20,19=11,26=3,38=1,71=5/1,3 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=2201,71=2,72=1,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 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 1/7=10,10=4,18=20,19=11,26=3,71=5/3(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=2205,71=2,72=1,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 1/7=10,18=20,19=11,26=3,71=5/3(-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 Template file 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6808 1.5385 1.5439 1.3433 1.4615 1.4609 1.4782 1.0976 1.0926 1.0934 1.0971 1.092 1.0922 1.1127 1.1046 1.386 1.4189 1.0984 1.1034 1.5117 1.4017 1.397 1.3913 1.0927 1.3953 1.0929 1.3916 1.0912 1.3878 1.091 1.3358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.7263 94.3618 131.5818 131.4515 126.2648 101.3681 126.6982 126.4425 110.98 119.5501 116.9624 117.1437 115.655 119.695 110.6418 118.4438 116.8479 114.9861 120.5104 120.8917 118.4362 103.9782 109.2178 111.1438 105.9913 112.4533 113.5035 114.6224 104.9703 110.6545 111.949 107.7572 110.7921 110.5095 119.5276 121.61 118.8455 121.0136 119.5129 119.4731 120.9687 119.802 119.229 118.6102 121.6626 119.7263 118.6655 121.538 119.7943 121.8949 118.9455 119.1596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 0.0428 -74.0619 147.3113 123.1446 -15.4822 -148.8017 73.9384 14.0276 -123.2324 -93.6265 91.0669 -15.066 169.6274 -171.8915 12.8019 62.2171 -154.0107 -142.8873 0.8849 153.7175 -61.9298 -1.2669 143.0858 -163.3717 -50.5773 75.4124 122.2867 -124.9189 1.0707 -88.848 23.9463 149.936 -151.3872 92.5052 -27.8115 -172.8196 -56.8317 66.9206 54.9624 -123.5247 -61.8406 119.6723 178.796 0.3089 -178.4971 1.7557 0.032 -179.7152 178.8072 -0.9992 0.31 -179.4963 -0.1772 -179.8343 179.5701 -0.087 -0.4946 -179.9531 179.3129 -0.1457 -0.0154 179.9857 179.6485 -0.3504 0.3468 -179.6543 179.8151 -0.186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 29 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00313 0.00522 0.00604 0.00800 0.01284 0.01591 0.01837 0.01855 0.02047 0.02321 0.02404 0.02493 0.02575 0.02822 0.03035 0.03140 0.03194 0.03616 0.03707 0.04043 0.04071 0.04333 0.04631 0.05201 0.05650 0.05723 0.05838 0.06362 0.07917 0.09019 0.10264 0.10437 0.10471 0.10744 0.10901 0.11431 0.11762 0.12307 0.12417 0.13442 0.14167 0.15941 0.17365 0.17548 0.18122 0.18929 0.19539 0.19869 0.22435 0.24054 0.24173 0.27575 0.28617 0.30474 0.31564 0.31953 0.33087 0.33396 0.33690 0.34739 0.35056 0.35313 0.35683 0.36286 0.36456 0.36473 0.36803 0.36886 0.36903 0.37043 0.37311 0.39435 0.40920 0.43145 0.46620 0.48380 0.49481 0.50072 0.53787 0.61413 1 2 0.00000634 0.00000000 0.00000000 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 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 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 3.17645 2.90741 2.91759 2.53836 2.76188 2.76066 2.79323 2.07421 2.06459 2.06614 2.07330 2.06353 2.06395 2.10266 2.08730 2.61932 2.68119 2.07569 2.08520 2.85682 2.64891 2.63994 2.62927 2.06492 2.63682 2.06517 2.62969 2.06212 2.62259 2.06162 2.52452 2.40403 1.64677 2.29671 2.29433 2.20402 1.76907 2.21147 2.20693 1.93678 2.08669 2.04108 2.04477 2.01858 2.08926 1.93086 2.06735 2.03902 2.00700 2.10334 2.10979 2.06725 1.81480 1.90631 1.93974 1.84985 1.96272 1.98098 2.00052 1.83209 1.93138 1.95402 1.88075 1.93353 1.92864 2.08624 2.12236 2.07428 2.11205 2.08602 2.08511 2.11129 2.09090 2.08098 2.07012 2.12329 2.08976 2.07105 2.12122 2.09088 2.12755 2.07599 2.07965 0.00079 -1.29238 2.57135 2.14926 -0.27019 -2.59725 1.29015 0.24495 -2.15084 -1.63403 1.58921 -0.26266 2.96058 -3.00011 0.22312 1.08581 -2.68817 -2.49365 0.01556 2.68313 -1.08080 -0.02217 2.49709 -2.85093 -0.88230 1.31661 2.13458 -2.17998 0.01894 -1.55011 0.41852 2.61743 -2.64417 1.61255 -0.48732 -3.01680 -0.99233 1.16756 0.95827 -2.15676 -1.08034 2.08782 3.11970 0.00467 -3.11534 0.03041 0.00042 -3.13701 3.12074 -0.01718 0.00554 -3.13238 -0.00300 -3.13921 3.13443 -0.00177 -0.00869 -3.14053 3.12924 -0.00259 -0.00029 3.14131 3.13602 -0.00556 0.00606 -3.13554 3.13807 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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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0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.17645 2.90741 2.91759 2.53835 2.76188 2.76066 2.79323 2.07421 2.06459 2.06614 2.07330 2.06353 2.06395 2.10266 2.08730 2.61932 2.68119 2.07569 2.08520 2.85682 2.64891 2.63994 2.62927 2.06492 2.63682 2.06517 2.62969 2.06212 2.62259 2.06162 2.52452 2.40403 1.64677 2.29671 2.29433 2.20402 1.76907 2.21147 2.20693 1.93678 2.08669 2.04108 2.04477 2.01858 2.08926 1.93086 2.06735 2.03902 2.00700 2.10334 2.10979 2.06725 1.81480 1.90631 1.93974 1.84985 1.96272 1.98098 2.00052 1.83209 1.93138 1.95402 1.88075 1.93353 1.92864 2.08624 2.12236 2.07428 2.11205 2.08602 2.08511 2.11129 2.09090 2.08098 2.07012 2.12329 2.08976 2.07105 2.12122 2.09088 2.12755 2.07599 2.07965 0.00079 -1.29238 2.57135 2.14926 -0.27019 -2.59725 1.29015 0.24495 -2.15084 -1.63403 1.58921 -0.26266 2.96058 -3.00011 0.22313 1.08581 -2.68817 -2.49365 0.01556 2.68313 -1.08080 -0.02217 2.49709 -2.85093 -0.88230 1.31661 2.13458 -2.17998 0.01894 -1.55011 0.41852 2.61743 -2.64417 1.61254 -0.48732 -3.01679 -0.99233 1.16756 0.95827 -2.15676 -1.08033 2.08782 3.11970 0.00468 -3.11534 0.03041 0.00042 -3.13701 3.12074 -0.01718 0.00554 -3.13238 -0.00300 -3.13921 3.13443 -0.00177 -0.00869 -3.14053 3.12924 -0.00259 -0.00029 3.14131 3.13602 -0.00556 0.00606 -3.13554 3.13807 -0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000024 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.874136e-12 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6809 1.5385 1.5439 1.3432 1.4615 1.4609 1.4781 1.0976 1.0925 1.0934 1.0971 1.092 1.0922 1.1127 1.1046 1.3861 1.4188 1.0984 1.1034 1.5118 1.4017 1.397 1.3913 1.0927 1.3953 1.0928 1.3916 1.0912 1.3878 1.091 1.3359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.7408 94.353 131.5916 131.4553 126.281 101.3605 126.7077 126.448 110.9693 119.5584 116.9454 117.1564 115.6559 119.7058 110.6299 118.4506 116.8274 114.9925 120.5126 120.8821 118.4447 103.9802 109.2236 111.1388 105.9883 112.4556 113.502 114.6214 104.9711 110.6597 111.9571 107.7591 110.7831 110.5027 119.5328 121.6024 118.8477 121.0113 119.5203 119.468 120.9682 119.7998 119.2316 118.6092 121.6556 119.7344 118.6624 121.5368 119.7985 121.8994 118.9454 119.1552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 0.0454 -74.0477 147.3278 123.1437 -15.4808 -148.8114 73.9203 14.0345 -123.2338 -93.623 91.0549 -15.0493 169.6286 -171.8939 12.784 62.2121 -154.0207 -142.8759 0.8913 153.7319 -61.9252 -1.2701 143.0728 -163.3464 -50.5521 75.4363 122.3023 -124.9034 1.085 -88.8148 23.9795 149.9679 -151.4995 92.3921 -27.9212 -172.8497 -56.8566 66.8964 54.9046 -123.5732 -61.8988 119.6234 178.7456 0.2678 -178.496 1.7425 0.0239 -179.7377 178.8052 -0.9841 0.3173 -179.472 -0.172 -179.8633 179.5897 -0.1016 -0.4981 -179.9392 179.2924 -0.1486 -0.0168 179.9839 179.6806 -0.3187 0.3474 -179.6532 179.7984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.13690319999995 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6874,-.3552,.9232;1.3664,-.9324,-.5018;.9077,.449,-.3698;1.6781,1.2178,-.2281;.0463,.7479,-.9718;2.0055,-1.1487,.7939;2.0636,-2.1692,1.1821;2.8657,-.5117,1.0346;-.4142,-.575,1.6597;-1.3074,.0369,1.5173;-.4133,-1.3149,2.4631;.7955,-1.9723,-1.3838;1.6532,-2.286,-2.0196;.5269,-2.8558,-.7777;-.2603,-1.4714,-2.1289;-1.2392,-2.4336,-2.4884;-1.9178,-1.9062,-3.1724;-.7793,-3.2669,-3.0467;-1.9894,-2.9538,-1.2834;-2.6273,-2.0491,-.4234;-2.0389,-4.3174,-.9842;-3.3001,-2.4915,.7113;-2.5995,-.9804,-.6495;-2.7147,-4.7807,.1452;-1.5399,-5.0357,-1.6395;-3.3319,-3.8571,.9772;-3.8025,-1.7969,1.3866;-2.7586,-5.8433,.3881;-3.9757,-4.2891,2.0649; 0.000000 1.680755 0.000000 1.538537 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4.597200 1.385972 2.082555 2.088563 0.000000 4.435181 3.603999 4.172133 5.191587 3.751574 4.790874 4.944751 5.740694 4.619677 4.706775 5.142987 2.360716 2.933858 2.494725 1.418927 0.000000 5.095752 4.343442 4.624324 5.599896 3.967897 5.630034 5.906069 6.521125 5.232727 5.112875 5.862686 3.250422 3.771598 3.551395 2.006242 1.098390 0.000000 5.137081 4.065678 4.880479 5.839158 4.594008 5.195383 5.212424 6.126521 5.434122 5.659000 5.856773 2.630808 2.816761 2.650180 2.082184 1.103444 1.778577 0.000000 4.334439 3.994728 4.561398 5.653886 4.235934 4.851063 4.808446 5.908405 4.098966 4.153696 4.382466 2.954552 3.775786 2.568501 2.429454 1.511734 2.161171 2.161439 0.000000 3.958597 4.147613 4.328932 5.408134 3.907962 4.873972 4.959519 5.887521 3.377876 3.140075 3.711137 3.555892 4.574573 3.274955 2.974143 2.517727 2.842688 3.432218 1.401743 0.000000 5.174050 4.825636 5.637241 6.710203 5.477718 5.436888 5.112561 6.528001 4.861672 5.074749 4.851980 3.700471 4.339404 2.960142 3.545972 2.539837 3.258318 2.635197 1.396998 2.409560 0.000000 4.528704 5.067365 5.245996 6.278845 4.952222 5.473497 5.393973 6.483926 3.591749 3.318616 3.575839 4.629626 5.659947 4.122596 4.283456 3.806401 4.163701 4.591148 2.431142 1.391337 2.792773 0.000000 3.697037 3.968865 3.797563 4.827799 3.176625 4.828811 5.148995 5.737942 3.204963 2.720187 3.818245 3.612357 4.654747 3.647944 2.810960 2.709919 2.772512 3.779911 2.160554 1.092712 3.400278 2.150788 0.000000 5.636022 5.646472 6.382475 7.444309 6.279759 5.990999 5.543190 7.082109 5.027286 5.203077 4.762398 4.748351 5.476169 3.881367 4.706103 3.823828 4.461399 4.028161 2.429951 2.791451 1.395339 2.429708 3.884146 0.000000 5.782435 5.155391 6.138812 7.173198 6.034227 5.796619 5.400368 6.857703 5.661311 5.979245 5.652022 3.860648 4.231062 3.125192 3.818601 2.753532 3.505158 2.384883 2.159510 3.403106 1.092850 3.885586 4.306761 2.151862 0.000000 5.331203 5.728444 6.191191 7.232410 6.034598 5.988080 5.657120 7.043152 4.444237 4.421956 4.145994 5.114963 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3.581338 4.628826 5.658363 4.120197 4.283374 3.806465 4.163949 4.591063 2.431123 1.391349 2.792777 0.000000 3.697480 3.968373 3.798918 4.829665 3.179062 4.828136 5.147666 5.737660 3.205752 2.722413 3.818158 3.610824 4.653316 3.644915 2.810429 2.710170 2.773464 3.780108 2.160629 1.092709 3.400344 2.150741 0.000000 5.642014 5.649077 6.386573 7.448511 6.283821 5.995202 5.547407 7.086490 5.035769 5.212040 4.772023 4.748646 5.474722 3.881443 4.706391 3.823796 4.461091 4.027919 2.429952 2.791492 1.395347 2.429722 3.884186 0.000000 5.787283 5.157494 6.141471 7.175476 6.036815 5.800267 5.404789 6.860933 5.668337 5.986325 5.660160 3.861413 4.229760 3.127287 3.818852 2.753349 3.504529 2.384494 2.159481 3.403102 1.092843 3.885582 4.306807 2.151892 0.000000 5.336741 5.730632 6.195450 7.237098 6.038993 5.991521 5.659942 7.047143 4.452189 4.431026 4.154596 5.114641 6.023335 4.354369 4.977461 4.291313 4.798270 4.801440 2.779943 2.393014 2.393884 1.391571 3.384836 1.387815 3.383390 0.000000 4.741332 5.571174 5.509167 6.464255 5.185735 5.874940 5.881099 6.801874 3.616236 3.105752 3.591443 5.369636 6.448351 4.951417 5.000815 4.689483 4.934789 5.563586 3.428380 2.172614 3.883805 1.091227 2.501684 3.409881 4.976564 2.152570 0.000000 6.508791 6.477695 7.326052 8.366363 7.295212 6.705491 6.119093 7.781635 5.913907 6.170308 5.516146 5.546314 6.156062 4.591754 5.629800 4.712566 5.374074 4.727697 3.425681 3.882274 2.174770 3.410691 4.974953 1.090962 2.499765 2.149662 4.296617 0.000000 6.212782 6.813761 7.231495 8.224360 7.130130 6.877904 6.464227 7.887335 5.169969 5.121617 4.666851 6.326436 7.235863 5.512973 6.271782 5.627157 6.110894 6.114702 4.115860 3.609437 3.612447 2.349594 4.495526 2.348865 4.496000 1.335919 2.588849 2.590157 0.000000 0.9952837 0.3964646 0.3301204 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1576774751. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 1.36D-14 1.11D-09 XBig12= 9.58D-02 1.30D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.36D-14 1.11D-09 XBig12= 1.04D-02 2.66D-02. 84 vectors produced by pass 2 Test12= 1.36D-14 1.11D-09 XBig12= 2.83D-04 4.63D-03. 84 vectors produced by pass 3 Test12= 1.36D-14 1.11D-09 XBig12= 2.88D-06 2.93D-04. 84 vectors produced by pass 4 Test12= 1.36D-14 1.11D-09 XBig12= 1.66D-08 1.47D-05. 84 vectors produced by pass 5 Test12= 1.36D-14 1.11D-09 XBig12= 9.39D-11 1.20D-06. 80 vectors produced by pass 6 Test12= 1.36D-14 1.11D-09 XBig12= 5.28D-13 7.95D-08. 26 vectors produced by pass 7 Test12= 1.36D-14 1.11D-09 XBig12= 2.06D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 610 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 143.099 -0.856 155.853 -36.898 -4.173 158.257 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 6 6 6 1 1 6 1 1 6 1 1 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 -0.000008408 -0.000000882 0.000000710 -0.000000498 0.000001583 0.000016574 -0.000007079 -0.000005815 -0.000012413 0.000007872 -0.000014351 0.000001322 0.000012422 0.000005325 0.000010436 -0.000004042 -0.000009073 -0.000004568 0.000003603 0.000010369 -0.000009019 -0.000009503 0.000015848 -0.000023277 -0.000004583 0.000022220 0.000024555 0.000001272 0.000004442 -0.000003864 0.000010914 -0.000006255 -0.000009015 0.000079995 -0.000043073 0.000051997 -0.000014755 -0.000001658 0.000009120 0.000008373 0.000014852 -0.000014628 -0.000091275 -0.000000204 -0.000066638 0.000056595 0.000019566 0.000008486 -0.000014512 0.000002886 0.000005771 -0.000008950 -0.000002237 0.000006786 -0.000024037 -0.000007796 0.000000977 -0.000003936 0.000000799 -0.000018431 0.000001199 -0.000006318 -0.000015779 -0.000038680 -0.000028209 -0.000002554 -0.000002003 0.000002813 0.000017850 -0.000018885 -0.000002371 0.000015789 0.000009510 0.000006557 0.000007418 0.000079488 0.000056364 -0.000092829 0.000020654 0.000011354 0.000005024 0.000012497 -0.000005826 0.000003628 -0.000053248 -0.000040908 0.000086571 0.000092829 0.000027945 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -677.880336051 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT4979.200S 2026-02-27T19:28:30.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 19 20 21 22 24 26 29 C C C C C C O C C C C C C C F -0.300478 -0.163072 0.367405 0.363784 0.353829 0.523069 -0.420421 0.409406 -0.173425 0.019534 0.027805 -0.040293 -0.043025 0.290969 -0.215087 1.00000 -10.39128 -10.37817 -10.37003 -10.36582 -10.36573 -10.32358 -10.32337 -10.32132 -10.31946 -10.31812 -1.32430 -1.17219 -1.08633 -0.97447 -0.90123 -0.87846 -0.86180 -0.85260 -0.84201 -0.77318 -0.72958 -0.70260 -0.68982 -0.67385 -0.64807 -0.63913 -0.62345 -0.61390 -0.60047 -0.58662 -0.57279 -0.57210 -0.55369 -0.54738 -0.54169 -0.53537 -0.52539 -0.50948 -0.50133 -0.48619 -0.47900 -0.46415 -0.45942 -0.44101 -0.42703 -0.40464 -0.37894 -0.35188 -0.33391 -0.07481 0.03756 0.04630 0.09566 0.12505 0.14015 0.14983 0.15967 0.16127 0.16816 0.17661 0.18127 0.18942 0.19197 0.20516 0.21205 0.21667 0.22247 0.23052 0.24034 0.24687 0.25344 0.27344 0.27576 0.28194 0.30070 0.31530 0.33631 0.36302 0.36993 0.37449 0.38507 0.39500 0.41337 0.42384 0.45111 0.46782 0.48968 0.49823 0.51203 0.51957 0.52225 0.52511 0.53540 0.54531 0.54987 0.55474 0.57220 0.57488 0.59015 0.60310 0.60971 0.62415 0.64113 0.64679 0.65472 0.66359 0.67167 0.67905 0.68954 0.69358 0.70409 0.70676 0.70977 0.71421 0.72370 0.73053 0.73696 0.73909 0.74460 0.75140 0.76505 0.76943 0.77113 0.77776 0.78703 0.79869 0.81283 0.81996 0.82291 0.83190 0.84171 0.84653 0.86052 0.86234 0.88787 0.91406 0.94965 0.95298 0.96959 0.98191 1.01055 1.03856 1.06151 1.13694 1.15987 1.20629 1.20714 1.24027 1.25172 1.26683 1.27513 1.30496 1.31386 1.32752 1.33061 1.34719 1.35519 1.36841 1.37690 1.40132 1.42239 1.46057 1.49703 1.50400 1.53909 1.55481 1.57543 1.58024 1.59064 1.60851 1.62593 1.64209 1.64845 1.65744 1.68423 1.69229 1.73467 1.74028 1.74882 1.75334 1.76347 1.76376 1.79182 1.80047 1.80826 1.81396 1.81798 1.83574 1.84273 1.85288 1.86349 1.86663 1.88625 1.89049 1.90190 1.91919 1.93223 1.93520 1.95261 1.96899 1.97352 1.98205 1.98719 2.00753 2.03237 2.05100 2.05513 2.07295 2.08154 2.11461 2.13222 2.14967 2.16298 2.16952 2.19547 2.21226 2.22362 2.23317 2.23826 2.24647 2.26287 2.28317 2.29147 2.30215 2.33839 2.34268 2.38093 2.38296 2.41446 2.42490 2.43569 2.44149 2.44749 2.46706 2.47895 2.54147 2.57575 2.61125 2.63936 2.65549 2.67426 2.68702 2.70165 2.71011 2.71764 2.76100 2.78500 2.80594 2.81934 2.84710 2.87184 2.89566 2.91553 2.92448 2.95113 2.95585 2.96597 2.98838 3.00216 3.01943 3.05722 3.10282 3.15751 3.16091 3.18825 3.20626 3.22807 3.24861 3.25640 3.40287 3.42289 3.58319 3.59451 3.65388 3.97597 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 C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.300389 -0.162995 0.123554 0.128180 0.115767 0.113975 0.121702 0.128175 0.108004 0.122809 0.122791 0.334989 0.108741 0.079367 -0.420407 0.297512 0.067223 0.044759 -0.173595 -0.024871 -0.015831 -0.093456 0.044486 -0.093976 0.043581 0.290974 0.053177 0.051003 -0.215248 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 19 20 21 22 24 26 29 C C C C C C O C C C C C C C F -0.300389 -0.162995 0.367501 0.363852 0.353604 0.523097 -0.420407 0.409494 -0.173595 0.019615 0.027750 -0.040279 -0.042973 0.290974 -0.215248 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 143.052 -0.862 155.859 -36.909 -4.114 158.266 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0016 -5.5121 -0.1286 6.8126 -76.0039 -64.8955 -76.5779 -7.6263 2.5594 8.4663 -3.5115 7.5969 -4.0855 -7.6263 2.5594 8.4663 311.0359 474.3596 38.2655 107.6164 205.1873 8.7489 92.0475 170.5802 -27.3457 -17.5275 -2513.2395 -3326.0937 -971.6197 -1308.5441 109.5951 -1126.6339 63.1597 103.4737 -42.6782 -1130.7133 -585.0648 -779.9318 24.7580 100.3895 -423.6400 0 -677.8803361 4.771E-9 1.334E-6 -2.6106787,5.6481254,-3.0374466,-5.6699589,1.9028218,6.2945084 C01 [X(C13H14F1O1)] 3.5773141 2.0076238 0.2327681 0.|0.|0.|0.|0.|0. 0.000000096 0.000000975 -0.000001542 -0.000000685 0.000000876 -0.000001860 -0.000001152 0.000000695 -0.000001962 -0.000001423 0.000001069 -0.000002740 -0.000001736 0.000000126 -0.000001437 0.000000371 0.000001524 -0.000002229 0.000001064 0.000001631 -0.000001967 0.000000271 0.000001947 -0.000003031 0.000000803 0.000000773 -0.000000670 0.000000342 0.000000283 -0.000000265 0.000001594 0.000000973 -0.000000477 -0.000000946 0.000000354 -0.000001182 -0.000001131 0.000000518 -0.000001678 -0.000000048 0.000000375 -0.000000661 -0.000001499 -0.000000336 -0.000000483 -0.000001516 -0.000000900 0.000000437 -0.000002139 -0.000001380 0.000000766 -0.000001459 -0.000000853 0.000000362 -0.000000342 -0.000000857 0.000001186 -0.000000167 -0.000000907 0.000001291 0.000000449 -0.000000775 0.000001626 0.000000898 -0.000000801 0.000001916 -0.000000750 -0.000000893 0.000000970 0.000001496 -0.000000709 0.000002182 0.000000280 -0.000000756 0.000001450 0.000001573 -0.000000812 0.000002478 0.000001005 -0.000000836 0.000002093 0.000002080 -0.000000656 0.000002564 0.000002671 -0.000000645 0.000002865 191.13690319999995 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6889,-.3526,.9232;1.3665,-.9324,-.5016;.9093,.4496,-.371;1.6808,1.2176,-.2305;.048,.7489,-.9728;2.0062,-1.1476,.7941;2.0638,-2.1676,1.1836;2.867,-.5107,1.0332;-.4124,-.5702,1.6608;-1.3051,.0423,1.5183;-.4115,-1.3091,2.4651;.7946,-1.9728,-1.3821;1.6519,-2.2882,-2.0175;.5251,-2.8552,-.7749;-.2608,-1.4716,-2.1278;-1.2395,-2.4337,-2.488;-1.9179,-1.906,-3.1719;-.7794,-3.2667,-3.0466;-1.9902,-2.9546,-1.2836;-2.6275,-2.0506,-.4226;-2.0404,-4.3186,-.986;-3.3006,-2.4939,.7116;-2.5988,-.9816,-.6472;-2.7165,-4.7828,.1429;-1.5415,-5.0364,-1.642;-3.3332,-3.8598,.9758;-3.8022,-1.7997,1.3878;-2.7607,-5.8457,.3847;-3.9774,-4.2928,2.0631; Gaussian 16 GINC-EXP-1-30 TVU3 Template file ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 191.13690319999995 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6889,-.3526,.9232;1.3665,-.9324,-.5016;.9093,.4496,-.371;1.6808,1.2176,-.2305;.048,.7489,-.9728;2.0062,-1.1476,.7941;2.0638,-2.1676,1.1836;2.867,-.5107,1.0332;-.4124,-.5702,1.6608;-1.3051,.0423,1.5183;-.4115,-1.3091,2.4651;.7946,-1.9728,-1.3821;1.6519,-2.2882,-2.0175;.5251,-2.8552,-.7749;-.2608,-1.4716,-2.1278;-1.2395,-2.4337,-2.488;-1.9179,-1.906,-3.1719;-.7794,-3.2667,-3.0466;-1.9902,-2.9546,-1.2836;-2.6275,-2.0506,-.4226;-2.0404,-4.3186,-.986;-3.3006,-2.4939,.7116;-2.5988,-.9816,-.6472;-2.7165,-4.7828,.1429;-1.5415,-5.0364,-1.642;-3.3332,-3.8598,.9758;-3.8022,-1.7997,1.3878;-2.7607,-5.8457,.3847;-3.9774,-4.2928,2.0631; Template file Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6809 1.5385 1.5439 1.3432 1.4615 1.4609 1.4781 1.0976 1.0925 1.0934 1.0971 1.092 1.0922 1.1127 1.1046 1.3861 1.4188 1.0984 1.1034 1.5118 1.4017 1.397 1.3913 1.0927 1.3953 1.0928 1.3916 1.0912 1.3878 1.091 1.3359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.7408 94.353 131.5916 131.4553 126.281 101.3605 126.7077 126.448 110.9693 119.5584 116.9454 117.1564 115.6559 119.7058 110.6299 118.4506 116.8274 114.9925 120.5126 120.8821 118.4447 103.9802 109.2236 111.1388 105.9883 112.4556 113.502 114.6214 104.9711 110.6597 111.9571 107.7591 110.7831 110.5027 119.5328 121.6024 118.8477 121.0113 119.5203 119.468 120.9682 119.7998 119.2316 118.6092 121.6556 119.7344 118.6624 121.5368 119.7985 121.8994 118.9454 119.1552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 0.0454 -74.0477 147.3278 123.1437 -15.4808 -148.8114 73.9203 14.0345 -123.2338 -93.623 91.0549 -15.0493 169.6286 -171.8939 12.784 62.2121 -154.0207 -142.8759 0.8913 153.7319 -61.9252 -1.2701 143.0728 -163.3464 -50.5521 75.4363 122.3023 -124.9034 1.085 -88.8148 23.9795 149.9679 -151.4995 92.3921 -27.9212 -172.8497 -56.8566 66.8964 54.9046 -123.5732 -61.8988 119.6234 178.7456 0.2678 -178.496 1.7425 0.0239 -179.7377 178.8052 -0.9841 0.3173 -179.472 -0.172 -179.8633 179.5897 -0.1016 -0.4981 -179.9392 179.2924 -0.1486 -0.0168 179.9839 179.6806 -0.3187 0.3474 -179.6532 179.7984 -0.2022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00310 0.00522 0.00611 0.00802 0.01274 0.01591 0.01834 0.01854 0.02049 0.02324 0.02408 0.02490 0.02574 0.02817 0.03035 0.03153 0.03193 0.03615 0.03709 0.04042 0.04072 0.04335 0.04638 0.05204 0.05652 0.05722 0.05843 0.06386 0.07917 0.09046 0.10261 0.10433 0.10463 0.10735 0.10899 0.11419 0.11761 0.12306 0.12415 0.13433 0.14171 0.15938 0.17365 0.17545 0.18124 0.18922 0.19536 0.19858 0.22434 0.24025 0.24173 0.27612 0.28612 0.30478 0.31553 0.31956 0.33081 0.33396 0.33684 0.34733 0.35052 0.35310 0.35720 0.36286 0.36460 0.36474 0.36801 0.36883 0.36902 0.37049 0.37321 0.39366 0.40907 0.43144 0.46571 0.48387 0.49484 0.50065 0.53777 0.61417 Angle between quadratic step and forces= 66.25 degrees. 1 2 0.00000827 0.00000000 0.00000000 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 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 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 3.17645 2.90741 2.91759 2.53836 2.76188 2.76066 2.79323 2.07421 2.06459 2.06614 2.07330 2.06353 2.06395 2.10266 2.08730 2.61932 2.68119 2.07569 2.08520 2.85682 2.64891 2.63994 2.62927 2.06492 2.63682 2.06517 2.62969 2.06212 2.62259 2.06162 2.52452 2.40403 1.64677 2.29671 2.29433 2.20402 1.76907 2.21147 2.20693 1.93678 2.08669 2.04108 2.04477 2.01858 2.08926 1.93086 2.06735 2.03902 2.00700 2.10334 2.10979 2.06725 1.81480 1.90631 1.93974 1.84985 1.96272 1.98098 2.00052 1.83209 1.93138 1.95402 1.88075 1.93353 1.92864 2.08624 2.12236 2.07428 2.11205 2.08602 2.08511 2.11129 2.09090 2.08098 2.07012 2.12329 2.08976 2.07105 2.12122 2.09088 2.12755 2.07599 2.07965 0.00079 -1.29238 2.57135 2.14926 -0.27019 -2.59725 1.29015 0.24495 -2.15084 -1.63403 1.58921 -0.26266 2.96058 -3.00011 0.22312 1.08581 -2.68817 -2.49365 0.01556 2.68313 -1.08080 -0.02217 2.49709 -2.85093 -0.88230 1.31661 2.13458 -2.17998 0.01894 -1.55011 0.41852 2.61743 -2.64417 1.61255 -0.48732 -3.01680 -0.99233 1.16756 0.95827 -2.15676 -1.08034 2.08782 3.11970 0.00467 -3.11534 0.03041 0.00042 -3.13701 3.12074 -0.01718 0.00554 -3.13238 -0.00300 -3.13921 3.13443 -0.00177 -0.00869 -3.14053 3.12924 -0.00259 -0.00029 3.14131 3.13602 -0.00556 0.00606 -3.13554 3.13807 -0.00353 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.17645 2.90741 2.91759 2.53836 2.76188 2.76066 2.79323 2.07421 2.06459 2.06614 2.07330 2.06353 2.06395 2.10266 2.08730 2.61932 2.68119 2.07569 2.08520 2.85682 2.64891 2.63994 2.62927 2.06492 2.63682 2.06517 2.62969 2.06212 2.62259 2.06162 2.52452 2.40403 1.64677 2.29671 2.29433 2.20402 1.76908 2.21147 2.20693 1.93678 2.08669 2.04108 2.04477 2.01858 2.08926 1.93086 2.06735 2.03902 2.00700 2.10334 2.10979 2.06725 1.81480 1.90631 1.93974 1.84985 1.96272 1.98098 2.00052 1.83209 1.93138 1.95402 1.88075 1.93353 1.92864 2.08624 2.12236 2.07428 2.11205 2.08602 2.08511 2.11129 2.09090 2.08098 2.07012 2.12329 2.08976 2.07105 2.12122 2.09088 2.12755 2.07599 2.07965 0.00079 -1.29238 2.57135 2.14926 -0.27019 -2.59725 1.29015 0.24495 -2.15084 -1.63402 1.58921 -0.26266 2.96058 -3.00011 0.22313 1.08581 -2.68817 -2.49366 0.01556 2.68313 -1.08080 -0.02217 2.49709 -2.85093 -0.88230 1.31661 2.13458 -2.17998 0.01894 -1.55011 0.41852 2.61743 -2.64417 1.61254 -0.48732 -3.01680 -0.99233 1.16756 0.95827 -2.15676 -1.08034 2.08782 3.11970 0.00468 -3.11534 0.03041 0.00042 -3.13701 3.12074 -0.01718 0.00554 -3.13238 -0.00300 -3.13921 3.13443 -0.00177 -0.00869 -3.14053 3.12924 -0.00259 -0.00029 3.14131 3.13602 -0.00556 0.00606 -3.13554 3.13807 -0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000035 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.371675e-12 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6809 1.5385 1.5439 1.3432 1.4615 1.4609 1.4781 1.0976 1.0925 1.0934 1.0971 1.092 1.0922 1.1127 1.1046 1.3861 1.4188 1.0984 1.1034 1.5118 1.4017 1.397 1.3913 1.0927 1.3953 1.0928 1.3916 1.0912 1.3878 1.091 1.3359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.7408 94.353 131.5916 131.4553 126.281 101.3605 126.7077 126.448 110.9693 119.5584 116.9454 117.1564 115.6559 119.7058 110.6299 118.4506 116.8274 114.9925 120.5126 120.8821 118.4447 103.9802 109.2236 111.1388 105.9883 112.4556 113.502 114.6214 104.9711 110.6597 111.9571 107.7591 110.7831 110.5027 119.5328 121.6024 118.8477 121.0113 119.5203 119.468 120.9682 119.7998 119.2316 118.6092 121.6556 119.7344 118.6624 121.5368 119.7985 121.8994 118.9454 119.1552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 0.0454 -74.0477 147.3278 123.1437 -15.4808 -148.8114 73.9203 14.0345 -123.2338 -93.623 91.0549 -15.0493 169.6286 -171.8939 12.784 62.2121 -154.0207 -142.8759 0.8913 153.7319 -61.9252 -1.2701 143.0728 -163.3464 -50.5521 75.4363 122.3023 -124.9034 1.085 -88.8148 23.9795 149.9679 -151.4995 92.3921 -27.9212 -172.8497 -56.8566 66.8964 54.9046 -123.5732 -61.8988 119.6234 178.7456 0.2678 -178.496 1.7425 0.0239 -179.7377 178.8052 -0.9841 0.3173 -179.472 -0.172 -179.8633 179.5897 -0.1016 -0.4981 -179.9392 179.2924 -0.1486 -0.0168 179.9839 179.6806 -0.3187 0.3474 -179.6532 179.7984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 29 29 29 1.00e+00 60 F 0.000000 1.680903 0.000000 1.538535 1.461526 0.000000 2.186446 2.189678 1.097622 0.000000 2.284540 2.187985 1.092532 1.853864 0.000000 1.543925 1.460881 2.260838 2.598000 3.248508 0.000000 2.291756 2.202605 3.255611 3.688574 4.149582 1.093354 0.000000 2.186563 2.187372 2.593539 2.447667 3.682033 1.097145 1.847372 0.000000 1.343240 2.823447 2.629658 3.339904 2.981294 2.633236 2.985127 3.339437 0.000000 2.118052 3.488204 2.939166 3.654484 2.921603 3.592293 4.042911 4.236445 1.091972 0.000000 2.122076 3.479166 3.589010 4.245998 4.033112 2.943358 2.916575 3.665548 1.092195 1.876548 0.000000 2.819704 1.478115 2.627442 3.505702 2.851707 2.623872 2.869040 3.502270 3.561401 4.108723 4.086102 0.000000 3.649869 2.053666 3.279931 3.935053 3.589904 3.054756 3.229666 3.733947 4.554405 5.164924 5.030860 1.112680 0.000000 3.028779 2.116596 3.351495 4.268462 3.640884 2.751631 2.583818 3.774955 3.468842 4.123559 3.710145 1.104552 1.770631 0.000000 3.385716 2.363000 2.854247 3.821191 2.521865 3.712388 4.105294 4.549552 3.897340 4.083665 4.598261 1.386086 2.082662 2.088621 0.000000 4.436918 3.604320 4.172822 5.191936 3.752599 4.791710 4.945990 5.741038 4.622724 4.710127 5.146231 2.360711 2.932981 2.495191 1.418825 0.000000 5.096935 4.343533 4.624625 5.599943 3.968492 5.630523 5.906994 6.521106 5.235087 5.115570 5.865274 3.250497 3.771248 3.551735 2.006179 1.098406 0.000000 5.138836 4.065856 4.880726 5.838806 4.594526 5.196268 5.214051 6.126673 5.437460 5.662531 5.860620 2.631027 2.815590 2.651738 2.082158 1.103442 1.778610 0.000000 4.338015 3.996071 4.563842 5.656201 4.238702 4.853157 4.810534 5.910349 4.104245 4.159540 4.387840 2.954443 3.774519 2.568088 2.429508 1.511762 2.161095 2.161376 0.000000 3.961483 4.148409 4.331615 5.411090 3.911305 4.875129 4.960045 5.888991 3.382178 3.145819 3.714776 3.554965 4.573101 3.272659 2.973912 2.517816 2.843063 3.432209 1.401741 0.000000 5.179150 4.827868 5.640464 6.713250 5.480963 5.440484 5.116477 6.531409 4.868967 5.082318 4.860113 3.700950 4.338093 2.961014 3.546254 2.539767 3.257898 2.634945 1.396998 2.409587 0.000000 4.532835 5.068788 5.249729 6.283121 4.956420 5.475540 5.395055 6.486606 3.597746 3.326477 3.581338 4.628826 5.658363 4.120197 4.283374 3.806465 4.163949 4.591063 2.431123 1.391349 2.792777 0.000000 3.697480 3.968373 3.798918 4.829665 3.179062 4.828136 5.147666 5.737660 3.205752 2.722413 3.818158 3.610824 4.653316 3.644915 2.810429 2.710170 2.773464 3.780108 2.160629 1.092709 3.400344 2.150741 0.000000 5.642014 5.649077 6.386573 7.448511 6.283821 5.995202 5.547407 7.086490 5.035769 5.212040 4.772023 4.748646 5.474722 3.881443 4.706391 3.823796 4.461091 4.027919 2.429952 2.791492 1.395347 2.429722 3.884186 0.000000 5.787283 5.157494 6.141471 7.175476 6.036815 5.800267 5.404789 6.860933 5.668337 5.986325 5.660160 3.861413 4.229760 3.127287 3.818852 2.753349 3.504529 2.384494 2.159481 3.403102 1.092843 3.885582 4.306807 2.151892 0.000000 5.336741 5.730632 6.195450 7.237098 6.038993 5.991521 5.659942 7.047143 4.452189 4.431026 4.154596 5.114641 6.023335 4.354369 4.977461 4.291313 4.798270 4.801440 2.779943 2.393014 2.393884 1.391571 3.384836 1.387815 3.383390 0.000000 4.741332 5.571174 5.509167 6.464255 5.185735 5.874940 5.881099 6.801874 3.616236 3.105752 3.591443 5.369636 6.448351 4.951417 5.000815 4.689483 4.934789 5.563586 3.428380 2.172614 3.883805 1.091227 2.501684 3.409881 4.976564 2.152570 0.000000 6.508791 6.477695 7.326052 8.366363 7.295212 6.705491 6.119093 7.781635 5.913907 6.170308 5.516146 5.546314 6.156062 4.591754 5.629800 4.712566 5.374074 4.727697 3.425681 3.882274 2.174770 3.410691 4.974953 1.090962 2.499765 2.149662 4.296617 0.000000 6.212782 6.813761 7.231495 8.224360 7.130130 6.877904 6.464227 7.887335 5.169969 5.121617 4.666851 6.326436 7.235863 5.512973 6.271782 5.627157 6.110894 6.114702 4.115860 3.609437 3.612447 2.349594 4.495526 2.348865 4.496000 1.335919 2.588849 2.590157 0.000000 0.9952837 0.3964646 0.3301204 1 -677.880336051 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1576774751. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.36D-14 1.11D-09 XBig12= 6.54D+01 3.75D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.36D-14 1.11D-09 XBig12= 5.42D+00 3.13D-01. 87 vectors produced by pass 2 Test12= 1.36D-14 1.11D-09 XBig12= 1.24D-01 7.75D-02. 87 vectors produced by pass 3 Test12= 1.36D-14 1.11D-09 XBig12= 1.07D-03 5.26D-03. 87 vectors produced by pass 4 Test12= 1.36D-14 1.11D-09 XBig12= 7.92D-06 3.28D-04. 87 vectors produced by pass 5 Test12= 1.36D-14 1.11D-09 XBig12= 4.35D-08 2.21D-05. 82 vectors produced by pass 6 Test12= 1.36D-14 1.11D-09 XBig12= 2.21D-10 1.49D-06. 18 vectors produced by pass 7 Test12= 1.36D-14 1.11D-09 XBig12= 9.17D-13 8.52D-08. 3 vectors produced by pass 8 Test12= 1.36D-14 1.11D-09 XBig12= 3.98D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.55D-15 Solved reduced A of dimension 625 with 90 vectors. Isotropic polarizability for W= 0.000000 175.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3604.500S 2026-02-27T19:32:22.000 -10.39128 -10.37817 -10.37003 -10.36582 -10.36573 -10.32358 -10.32337 -10.32132 -10.31946 -10.31812 -1.32430 -1.17219 -1.08633 -0.97447 -0.90123 -0.87846 -0.86180 -0.85260 -0.84201 -0.77318 -0.72958 -0.70260 -0.68982 -0.67385 -0.64807 -0.63913 -0.62345 -0.61390 -0.60047 -0.58662 -0.57279 -0.57210 -0.55369 -0.54738 -0.54169 -0.53537 -0.52539 -0.50948 -0.50133 -0.48619 -0.47900 -0.46415 -0.45942 -0.44101 -0.42703 -0.40464 -0.37894 -0.35188 -0.33391 -0.07481 0.03756 0.04630 0.09566 0.12505 0.14015 0.14983 0.15967 0.16127 0.16816 0.17661 0.18127 0.18942 0.19197 0.20516 0.21205 0.21667 0.22247 0.23052 0.24034 0.24687 0.25344 0.27344 0.27576 0.28194 0.30070 0.31530 0.33631 0.36302 0.36993 0.37449 0.38507 0.39500 0.41337 0.42384 0.45111 0.46782 0.48968 0.49823 0.51203 0.51957 0.52225 0.52511 0.53540 0.54531 0.54987 0.55474 0.57220 0.57488 0.59015 0.60310 0.60971 0.62415 0.64113 0.64679 0.65472 0.66359 0.67167 0.67905 0.68954 0.69358 0.70409 0.70676 0.70977 0.71421 0.72370 0.73053 0.73696 0.73909 0.74460 0.75140 0.76505 0.76943 0.77113 0.77776 0.78703 0.79869 0.81283 0.81996 0.82291 0.83190 0.84171 0.84653 0.86052 0.86234 0.88787 0.91406 0.94965 0.95298 0.96959 0.98191 1.01055 1.03856 1.06151 1.13694 1.15987 1.20629 1.20714 1.24027 1.25172 1.26683 1.27513 1.30496 1.31386 1.32752 1.33061 1.34719 1.35519 1.36841 1.37690 1.40132 1.42239 1.46057 1.49703 1.50400 1.53909 1.55481 1.57543 1.58024 1.59064 1.60851 1.62593 1.64209 1.64845 1.65744 1.68423 1.69229 1.73467 1.74028 1.74882 1.75334 1.76347 1.76376 1.79182 1.80047 1.80826 1.81396 1.81798 1.83574 1.84273 1.85288 1.86349 1.86663 1.88625 1.89049 1.90190 1.91919 1.93223 1.93520 1.95261 1.96899 1.97352 1.98205 1.98719 2.00753 2.03237 2.05100 2.05513 2.07295 2.08154 2.11461 2.13222 2.14967 2.16298 2.16952 2.19547 2.21226 2.22362 2.23317 2.23826 2.24647 2.26287 2.28317 2.29147 2.30215 2.33839 2.34268 2.38093 2.38296 2.41446 2.42490 2.43569 2.44149 2.44749 2.46706 2.47895 2.54147 2.57575 2.61125 2.63936 2.65549 2.67426 2.68702 2.70165 2.71011 2.71764 2.76100 2.78500 2.80594 2.81934 2.84710 2.87184 2.89566 2.91553 2.92448 2.95113 2.95585 2.96597 2.98838 3.00216 3.01943 3.05722 3.10282 3.15751 3.16091 3.18825 3.20626 3.22807 3.24861 3.25640 3.40287 3.42289 3.58319 3.59451 3.65388 3.97597 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 C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.300389 -0.162995 0.123554 0.128180 0.115767 0.113975 0.121702 0.128175 0.108004 0.122809 0.122791 0.334989 0.108741 0.079367 -0.420407 0.297512 0.067223 0.044759 -0.173595 -0.024871 -0.015831 -0.093456 0.044486 -0.093976 0.043581 0.290974 0.053177 0.051003 -0.215248 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 19 20 21 22 24 26 29 C C C C C C O C C C C C C C F -0.300389 -0.162995 0.367501 0.363851 0.353604 0.523097 -0.420407 0.409494 -0.173595 0.019615 0.027750 -0.040279 -0.042973 0.290974 -0.215248 1.00000 165.882 3.349 178.491 -43.494 -2.495 180.685 143.052 -0.862 155.859 -36.909 -4.114 158.266 -8.1040 -3.8318 0.0007 0.0008 0.0008 12.8303 23.5669 43.0096 57.2252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2761 41.9500 57.1738 83.7794 130.3844 141.5326 200.8224 240.1867 309.8393 330.2994 338.4102 357.3507 407.2646 432.9423 434.4068 450.3985 489.7025 514.5397 551.5899 601.4992 604.9941 649.5555 710.7176 728.1851 785.8365 795.6979 851.2589 863.2828 869.5659 879.0902 952.7609 964.7468 977.9664 980.6396 1007.6532 1010.5951 1029.3552 1032.6563 1036.4903 1051.6030 1057.3016 1084.4679 1121.2903 1150.7855 1154.9901 1173.6883 1192.9956 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