Gaussian 16 GINC-C308-008 MDIXON21 Title Card Required ES64L-G16RevC.01 2-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 318.23989999999986 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;28;29;30;31;33;35;40;5;6;7;8;39;23;11;12;13;15;16;17;20;22;24;25;26;27;32;34;36;37;38;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0H0S0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8153,1.5226,-2.0052;.132,.7185,-1.0148;-.4712,-.4294,-1.4498;-.3254,.2579,-3.6837;-.5023,-.795,-2.7208;.7673,1.069,-3.2872;1.4641,2.5234,-1.797;-1.0737,-1.3168,-.695;.0154,1.1469,.4306;.0571,-.4078,-4.9789;-.7453,-1.0698,-5.2989;.2174,.3537,-5.7395;.9714,-.9819,-4.8407;-1.5972,1.0785,-3.7768;-1.4555,1.8664,-4.5145;-2.4189,.4375,-4.0916;-1.8458,1.5338,-2.8179;-.7914,3.2656,1.8196;.6026,2.679,2.0942;.5409,1.9671,2.9187;1.1359,-.7153,1.5085;1.6098,-.9391,.5487;-1.5857,2.0862,.6901;-1.3745,3.3619,2.7324;1.3164,3.4555,2.3617;-.7252,4.2349,1.3289;1.8058,-.0805,2.0868;.7925,-1.973,2.2509;.4798,-1.9121,3.6073;.7555,-3.2004,1.5984;.1326,-3.0618,4.3002;.5118,-.9562,4.1178;.4123,-4.3554,2.2917;.9986,-3.2533,.5436;.0995,-4.2866,3.6418;-.1079,-3.006,5.3539;.3903,-5.307,1.7767;-.1674,-5.1852,4.1829;-.0983,-.0019,1.2855;1.0641,1.9806,.9034;1.3675,2.6101,.1682;-.9465,-1.0428,.247; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-59190.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 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 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 8 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 28 28 29 29 30 30 31 31 33 33 35 40 2 6 7 3 9 5 8 5 6 10 14 42 23 39 40 11 12 13 15 16 17 19 23 24 26 20 25 40 22 27 28 39 29 30 31 32 33 34 35 36 35 37 38 41 1.4473 1.3608 1.2107 1.3678 1.512 1.3229 1.3116 1.4377 1.4174 1.5057 1.5164 0.9892 1.8744 1.4365 1.4207 1.0883 1.0882 1.0883 1.0887 1.0887 1.0902 1.5371 1.8159 1.0874 1.0884 1.0911 1.0881 1.4556 1.0936 1.0891 1.5002 1.4429 1.3933 1.3906 1.3865 1.0841 1.3901 1.0837 1.3909 1.0822 1.3877 1.0822 1.0823 1.0142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 23 23 39 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 23 23 24 18 18 18 20 20 25 22 22 22 27 27 28 9 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 9 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 23 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 40 40 40 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 23 39 40 39 40 40 11 12 13 12 13 13 15 16 17 16 17 17 23 24 26 24 26 26 20 25 40 25 40 40 27 28 39 28 39 39 18 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 21 19 41 41 116.2862 126.4865 117.1598 117.186 122.2154 120.5226 123.2199 125.9674 110.8078 109.062 106.4704 109.5234 107.3255 110.7408 113.5469 115.9877 118.7816 107.5491 109.8901 110.388 115.3127 104.521 106.8788 109.2483 109.5455 109.2197 109.7155 109.1921 109.6276 109.5249 108.9083 109.403 111.2988 109.1737 108.8672 109.1592 105.0677 111.7177 111.4203 110.1859 108.9458 109.4023 109.4353 111.5026 108.931 108.4795 108.8484 109.6036 108.5821 111.2252 109.6443 111.5085 108.6626 107.1717 92.1756 119.7667 120.9193 119.3018 120.4277 119.3628 120.2094 120.3961 119.5883 120.0154 119.9718 119.9663 120.0613 119.9768 119.8907 120.1325 119.9252 120.019 120.0556 114.8173 108.6542 110.1043 112.9582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 2 5 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 39 40 2 23 40 2 2 23 23 39 39 23 23 23 24 24 24 26 26 26 19 24 26 18 18 20 20 25 25 22 22 27 27 39 39 22 27 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 8 8 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 39 39 39 40 40 40 40 40 40 19 19 19 19 19 19 19 19 19 23 23 23 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 23 39 40 23 39 40 4 4 42 42 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 21 21 21 19 41 19 41 19 41 20 25 40 20 25 40 20 25 40 9 9 9 9 41 9 41 9 41 29 30 29 30 29 30 9 9 9 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 1.3076 -175.5338 -175.6031 7.5555 26.4241 -156.3672 -2.9245 176.1911 173.9734 -6.911 92.7555 -152.4776 -28.087 -83.9828 30.7841 155.1747 -22.2622 158.5035 -4.605 174.6035 46.1982 161.7114 -75.1383 -49.346 -164.308 71.2467 61.2925 -179.1567 -59.0961 177.971 -62.4783 57.5823 -59.3037 60.247 -179.6923 -179.4859 -60.2295 60.4863 60.1961 179.4525 -59.8318 -60.6268 58.6297 179.3454 -141.1652 100.3836 -15.3673 76.0914 -165.7968 -51.7094 160.1614 35.9694 37.6952 -86.4968 -74.8545 160.9535 -85.9053 154.0769 32.9891 33.5595 -86.4584 152.4539 156.2683 36.2504 -84.8373 -9.729 -130.2107 109.7619 -47.2207 75.2593 72.04 -165.48 -169.4629 -46.9829 164.8079 -16.4676 43.4426 -137.833 -75.3583 103.3661 -51.3273 67.2078 -172.1676 178.6126 -1.4754 -0.1326 179.7794 -178.8254 1.319 -0.0951 -179.9507 0.2279 179.9377 -179.6834 0.0264 0.2272 -179.736 -179.9179 0.1189 -0.0949 179.7421 -179.8044 0.0326 -0.1315 -179.9685 179.8316 -0.0053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 42 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00209 0.00222 0.00335 0.00427 0.00608 0.00710 0.00933 0.01079 0.01336 0.01504 0.01612 0.01760 0.01815 0.02090 0.02131 0.02431 0.02460 0.02585 0.02734 0.02899 0.02957 0.03043 0.03714 0.04175 0.04258 0.04266 0.04311 0.04353 0.04521 0.04601 0.05031 0.05623 0.05972 0.06218 0.07076 0.07470 0.08012 0.08063 0.08457 0.08874 0.09131 0.09551 0.09931 0.10252 0.10494 0.10697 0.11287 0.11789 0.11875 0.12215 0.12231 0.12509 0.12671 0.12893 0.13520 0.14151 0.14639 0.15256 0.16171 0.16729 0.17126 0.18017 0.18296 0.18695 0.19124 0.19347 0.19531 0.19746 0.20144 0.21097 0.21575 0.22155 0.22859 0.23955 0.24865 0.26101 0.26675 0.27381 0.27719 0.29016 0.29172 0.30570 0.31881 0.32697 0.32877 0.33500 0.33820 0.34415 0.34496 0.34712 0.34959 0.35100 0.35128 0.35157 0.35387 0.35435 0.35533 0.35703 0.36037 0.36226 0.36397 0.36504 0.36554 0.36688 0.37505 0.38528 0.41869 0.42393 0.42730 0.44456 0.44672 0.47035 0.48098 0.48239 0.52357 0.53636 0.61107 0.79460 0.85272 -9.13634225e-11 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 R38 R39 R40 R41 R42 R43 R44 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.73485 2.57157 2.28786 2.58460 2.85705 2.49991 2.47838 2.71717 2.67830 2.84556 2.86553 1.86935 3.54183 2.71445 2.68480 2.05664 2.05641 2.05675 2.05720 2.05703 2.06034 2.90519 3.43195 2.05478 2.05666 2.06177 2.05607 2.75052 2.06653 2.05808 2.83504 2.72697 2.63298 2.62819 2.62029 2.04877 2.62672 2.04834 2.62844 2.04521 2.62261 2.04511 2.04529 1.91648 2.02961 2.20758 2.04484 2.04536 2.13266 2.10384 2.15079 2.19851 1.93380 1.90379 1.85828 1.91137 1.87305 1.93264 1.98194 2.02483 2.07308 1.87721 1.91873 1.92633 2.01203 1.82483 1.86526 1.90648 1.91177 1.90674 1.91469 1.90589 1.91321 1.91146 1.90050 1.90959 1.94237 1.90539 1.90043 1.90522 1.83360 1.94960 1.94498 1.92362 1.90105 1.90942 1.91017 1.94610 1.90124 1.89323 1.90009 1.91251 1.89520 1.94124 1.91330 1.94636 1.89659 1.87053 1.60879 2.09070 2.11000 2.08225 2.10184 2.08326 2.09808 2.10126 2.08745 2.09447 2.09387 2.09372 2.09559 2.09397 2.09244 2.09677 2.09317 2.09466 2.09535 2.00353 1.89613 1.92144 1.97066 0.01915 -3.06734 -3.06887 0.12781 0.46379 -2.72621 -0.04903 3.07703 3.03843 -0.11869 1.61779 -2.66134 -0.49135 -1.46690 0.53716 2.70714 -0.38766 2.76738 -0.08172 3.04598 0.80427 2.82036 -1.31333 -0.86096 -2.86753 1.24365 1.06694 -3.12933 -1.03382 3.10365 -1.09262 1.00288 -1.03776 1.04916 -3.13852 -3.13425 -1.05300 1.05393 1.04883 3.13008 -1.04618 -1.05975 1.02150 3.12842 -2.46475 1.75072 -0.26944 1.32757 -2.89307 -0.90184 2.79707 0.63088 0.65909 -1.50711 -1.30578 2.81121 -1.50029 2.68820 0.57532 0.58514 -1.50956 2.66075 2.72687 0.63217 -1.48071 -0.16885 -2.27153 1.91674 -0.82466 1.31198 1.25724 -2.88931 -2.95796 -0.82132 2.86365 -0.30146 0.74520 -2.41990 -1.32846 1.78961 -0.88389 1.18488 -2.99276 3.11592 -0.02754 -0.00253 3.13719 -3.11903 0.02505 -0.00084 -3.13994 0.00346 3.14001 -3.13625 0.00031 0.00328 -3.13747 -3.14082 0.00162 -0.00100 3.13741 -3.13755 0.00086 -0.00235 -3.14076 3.13839 -0.00002 0.00000 -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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0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 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 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00010 0.00009 0.00010 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.73485 2.57157 2.28787 2.58460 2.85705 2.49991 2.47838 2.71717 2.67830 2.84556 2.86553 1.86935 3.54183 2.71445 2.68480 2.05664 2.05641 2.05675 2.05720 2.05703 2.06034 2.90518 3.43195 2.05478 2.05666 2.06177 2.05607 2.75052 2.06653 2.05808 2.83504 2.72697 2.63297 2.62819 2.62029 2.04877 2.62671 2.04834 2.62844 2.04521 2.62261 2.04511 2.04529 1.91648 2.02961 2.20758 2.04484 2.04536 2.13266 2.10384 2.15079 2.19851 1.93380 1.90379 1.85828 1.91137 1.87305 1.93264 1.98194 2.02483 2.07308 1.87721 1.91873 1.92632 2.01203 1.82483 1.86526 1.90648 1.91177 1.90674 1.91469 1.90590 1.91321 1.91146 1.90050 1.90959 1.94237 1.90539 1.90043 1.90522 1.83360 1.94960 1.94498 1.92361 1.90105 1.90942 1.91017 1.94610 1.90124 1.89323 1.90009 1.91251 1.89520 1.94124 1.91329 1.94636 1.89659 1.87054 1.60880 2.09071 2.10999 2.08225 2.10184 2.08327 2.09808 2.10126 2.08744 2.09448 2.09387 2.09372 2.09559 2.09397 2.09244 2.09677 2.09317 2.09466 2.09535 2.00352 1.89613 1.92144 1.97066 0.01916 -3.06735 -3.06887 0.12781 0.46379 -2.72621 -0.04904 3.07702 3.03843 -0.11870 1.61781 -2.66132 -0.49133 -1.46689 0.53717 2.70715 -0.38765 2.76739 -0.08174 3.04596 0.80427 2.82035 -1.31334 -0.86097 -2.86753 1.24365 1.06694 -3.12932 -1.03382 3.10365 -1.09261 1.00289 -1.03776 1.04916 -3.13852 -3.13425 -1.05299 1.05393 1.04884 3.13009 -1.04617 -1.05975 1.02150 3.12843 -2.46473 1.75074 -0.26942 1.32757 -2.89307 -0.90183 2.79706 0.63086 0.65908 -1.50713 -1.30579 2.81119 -1.50028 2.68820 0.57533 0.58515 -1.50956 2.66076 2.72687 0.63217 -1.48070 -0.16886 -2.27155 1.91673 -0.82465 1.31199 1.25724 -2.88930 -2.95795 -0.82131 2.86366 -0.30144 0.74522 -2.41988 -1.32845 1.78964 -0.88379 1.18497 -2.99266 3.11593 -0.02753 -0.00253 3.13719 -3.11904 0.02504 -0.00084 -3.13994 0.00346 3.14001 -3.13624 0.00031 0.00328 -3.13746 -3.14081 0.00163 -0.00100 3.13741 -3.13755 0.00086 -0.00235 -3.14076 3.13839 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000459 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.485319e-10 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 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 8 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 28 28 29 29 30 30 31 31 33 33 35 40 2 6 7 3 9 5 8 5 6 10 14 42 23 39 40 11 12 13 15 16 17 19 23 24 26 20 25 40 22 27 28 39 29 30 31 32 33 34 35 36 35 37 38 41 1.4472 1.3608 1.2107 1.3677 1.5119 1.3229 1.3115 1.4379 1.4173 1.5058 1.5164 0.9892 1.8743 1.4364 1.4207 1.0883 1.0882 1.0884 1.0886 1.0885 1.0903 1.5374 1.8161 1.0873 1.0883 1.091 1.088 1.4555 1.0936 1.0891 1.5002 1.443 1.3933 1.3908 1.3866 1.0842 1.39 1.0839 1.3909 1.0823 1.3878 1.0822 1.0823 1.0142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 23 23 39 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 23 23 24 18 18 18 20 20 25 22 22 22 27 27 28 9 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 9 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 23 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 40 40 40 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 23 39 40 39 40 40 11 12 13 12 13 13 15 16 17 16 17 17 23 24 26 24 26 26 20 25 40 25 40 40 27 28 39 28 39 39 18 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 21 19 41 41 116.2878 126.4851 117.1605 117.1903 122.1923 120.5414 123.2314 125.9651 110.7985 109.079 106.4716 109.5134 107.3177 110.7319 113.5566 116.0144 118.7787 107.5561 109.935 110.3703 115.2809 104.5553 106.8714 109.2332 109.5364 109.2479 109.7039 109.1997 109.6187 109.5188 108.8904 109.4117 111.2898 109.1706 108.8869 109.161 105.0577 111.704 111.4389 110.215 108.922 109.4019 109.4446 111.5034 108.9328 108.4741 108.8671 109.5789 108.5868 111.2251 109.6238 111.518 108.6668 107.1733 92.1772 119.7884 120.8939 119.3042 120.4267 119.3622 120.2111 120.3935 119.6018 120.0046 119.9698 119.9613 120.0683 119.9755 119.8882 120.1363 119.9299 120.015 120.0548 114.7937 108.6401 110.0903 112.9108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 2 5 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 39 40 2 23 40 2 2 23 23 39 39 23 23 23 24 24 24 26 26 26 19 24 26 18 18 20 20 25 25 22 22 27 27 39 39 22 27 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 8 8 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 39 39 39 40 40 40 40 40 40 19 19 19 19 19 19 19 19 19 23 23 23 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 23 39 40 23 39 40 4 4 42 42 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 21 21 21 19 41 19 41 19 41 20 25 40 20 25 40 20 25 40 9 9 9 9 41 9 41 9 41 29 30 29 30 29 30 9 9 9 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 1.0974 -175.7459 -175.8335 7.3232 26.573 -156.2002 -2.8093 176.301 174.089 -6.8007 92.6925 -152.4834 -28.1525 -84.0472 30.7769 155.1078 -22.211 158.5592 -4.6825 174.5215 46.0815 161.5944 -75.2485 -49.3296 -164.2975 71.2561 61.1311 -179.2973 -59.2337 177.8259 -62.6024 57.4611 -59.4594 60.1123 -179.8242 -179.5795 -60.3324 60.3855 60.0934 179.3405 -59.9416 -60.7195 58.5275 179.2455 -141.2197 100.3088 -15.4376 76.064 -165.7609 -51.6716 160.2606 36.1465 37.7631 -86.351 -74.8156 161.0703 -85.96 154.0223 32.9636 33.5263 -86.4914 152.4499 156.2381 36.2205 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 318.23989999999986 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5.392463 3.449358 2.803655 3.750052 3.042054 4.647101 4.142891 4.100821 2.935582 4.794040 5.530554 4.697095 5.749326 1.698050 3.690018 4.325196 0.000000 0.3559375 0.1781735 0.1358638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.35D-01 8.94D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 2.31D-02 3.52D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 7.75D-04 2.89D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 1.13D-05 2.93D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 1.22D-07 3.00D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 9.47D-10 1.78D-06. 111 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 5.02D-12 1.44D-07. 30 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 2.20D-14 8.74D-09. 12 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 2.83D-15 8.03D-09. 11 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 1.88D-14 9.23D-09. 7 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 9.96D-15 7.10D-09. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 2.58D-15 6.13D-09. 2 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 5.91D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 914 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 6 1 16 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 7 1 1 0.000031497 -0.000005800 0.000014121 0.000021995 -0.000111894 0.000090093 0.000003499 0.000026610 0.000043074 -0.000007057 0.000031748 0.000006642 -0.000017795 -0.000050628 0.000080653 0.000004545 -0.000003350 -0.000037657 -0.000068979 -0.000011284 0.000009373 0.000028930 -0.000000343 -0.000072170 -0.000036057 -0.000003718 -0.000032926 -0.000009670 0.000051586 -0.000041405 0.000012134 -0.000006373 0.000020716 0.000014394 -0.000008760 -0.000036941 0.000023451 -0.000006652 0.000004590 -0.000065017 -0.000016680 -0.000062347 0.000017711 -0.000035235 -0.000003888 0.000061775 0.000057588 0.000010940 -0.000012544 0.000004332 0.000050947 -0.000078689 0.000127335 0.000037516 0.000036343 -0.000098181 0.000014939 0.000023728 0.000031556 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1.46460 1.47474 1.48271 1.49280 1.49553 1.49879 1.50730 1.51477 1.52178 1.52855 1.54489 1.54654 1.54811 1.55415 1.56615 1.57359 1.57900 1.58244 1.59179 1.60091 1.60484 1.61076 1.61278 1.61450 1.62718 1.63207 1.63671 1.64000 1.64345 1.65065 1.65264 1.65974 1.66609 1.66993 1.68011 1.68528 1.69136 1.69524 1.69730 1.70707 1.71679 1.72571 1.72943 1.73206 1.73515 1.74139 1.74800 1.75292 1.75880 1.76502 1.76987 1.77635 1.78879 1.80394 1.81217 1.82904 1.83385 1.84260 1.85021 1.85945 1.87408 1.88043 1.88575 1.89820 1.90425 1.90758 1.91042 1.92332 1.92700 1.93840 1.94661 1.94981 1.95719 1.96409 1.96985 1.98443 1.99266 1.99638 2.00039 2.00667 2.01683 2.03030 2.03551 2.05074 2.05275 2.06195 2.06566 2.06761 2.07885 2.09315 2.10112 2.10766 2.11380 2.12412 2.13379 2.13835 2.14449 2.14638 2.15974 2.16522 2.17392 2.18589 2.19233 2.19567 2.20081 2.21364 2.22202 2.22305 2.23017 2.24417 2.25490 2.25655 2.26014 2.27861 2.28301 2.29503 2.30742 2.31213 2.31712 2.32131 2.32621 2.33659 2.34511 2.35356 2.36082 2.36371 2.36857 2.37400 2.38431 2.40045 2.40276 2.42141 2.42989 2.43642 2.44195 2.44648 2.45180 2.46126 2.47198 2.48391 2.48962 2.50429 2.51451 2.51743 2.52301 2.53061 2.54089 2.54947 2.55948 2.56773 2.57467 2.57627 2.58554 2.58929 2.59465 2.61699 2.62020 2.62473 2.63128 2.63662 2.64881 2.65441 2.65646 2.65919 2.67097 2.67888 2.68244 2.68530 2.69101 2.69551 2.70237 2.70551 2.71329 2.72103 2.72386 2.74473 2.74863 2.75034 2.76122 2.76396 2.76889 2.77300 2.77988 2.78548 2.79051 2.79282 2.80864 2.81501 2.82641 2.82906 2.84162 2.84580 2.85731 2.86017 2.86541 2.87217 2.87643 2.88808 2.90169 2.91275 2.91852 2.93188 2.94228 2.94938 2.95174 2.95923 2.96538 2.98084 2.98522 2.99191 2.99709 3.00794 3.01453 3.02829 3.03576 3.05318 3.06414 3.06777 3.08954 3.09301 3.09820 3.10660 3.10907 3.11569 3.11797 3.12180 3.13558 3.14356 3.14559 3.14935 3.15513 3.15550 3.16066 3.16993 3.18488 3.18875 3.19672 3.19892 3.21078 3.21661 3.22056 3.22714 3.23416 3.23990 3.25138 3.25447 3.26236 3.27329 3.27510 3.28271 3.28485 3.28713 3.29199 3.29801 3.30448 3.31329 3.31948 3.32376 3.33227 3.33601 3.33952 3.34816 3.35373 3.35528 3.36207 3.36421 3.37278 3.37893 3.38234 3.39332 3.39606 3.40231 3.40551 3.40715 3.40846 3.41776 3.42425 3.43850 3.44721 3.45445 3.46187 3.46496 3.46936 3.47499 3.48213 3.49677 3.50209 3.50913 3.51651 3.52396 3.53015 3.53403 3.54347 3.55580 3.56145 3.57358 3.57726 3.58618 3.60553 3.61049 3.62123 3.62246 3.64741 3.65805 3.66215 3.67561 3.68028 3.69074 3.70974 3.71944 3.73406 3.74138 3.75443 3.76473 3.77248 3.78227 3.78576 3.79602 3.80741 3.81818 3.82116 3.83310 3.84456 3.85458 3.87342 3.89394 3.92022 3.93131 3.93443 3.95130 3.95834 3.96418 3.99054 4.00115 4.00562 4.02154 4.03361 4.04299 4.05638 4.06161 4.07270 4.08781 4.09187 4.10572 4.12129 4.12764 4.13867 4.15313 4.15885 4.16034 4.16690 4.16906 4.17422 4.18479 4.19415 4.20856 4.22306 4.23704 4.25156 4.27309 4.29649 4.30871 4.31190 4.33279 4.34606 4.36224 4.37875 4.38880 4.39897 4.41917 4.44183 4.45381 4.45607 4.48031 4.49966 4.50265 4.53499 4.54972 4.56726 4.57465 4.62167 4.63761 4.64858 4.65014 4.65962 4.67253 4.67780 4.70343 4.73679 4.77516 4.77855 4.79169 4.81248 4.83037 4.84333 4.85630 4.86010 4.90708 4.92298 4.94066 4.96171 4.99377 5.06285 5.08696 5.11945 5.16462 5.17025 5.18065 5.18410 5.19927 5.21392 5.22617 5.27178 5.28705 5.30156 5.32116 5.34063 5.34542 5.36166 5.37009 5.40698 5.43606 5.44919 5.48062 5.51410 5.54883 5.55090 5.56287 5.58282 5.59984 5.61960 5.70259 5.74208 5.77477 5.81594 5.81815 5.85154 5.88877 5.90126 5.93220 5.97025 6.00271 6.01864 6.05980 6.11751 6.16644 6.17540 6.22775 6.27515 6.31164 6.37324 6.37631 6.39506 6.43596 6.59667 6.64118 6.64740 6.71007 6.73543 6.73856 6.77861 6.80531 6.81096 6.82704 6.86248 6.87340 6.96569 6.96999 7.01093 7.04226 7.08136 7.14342 7.26420 7.28888 7.30773 7.31675 7.37558 7.44040 7.47828 9.07474 9.47684 9.53668 19.69366 22.12061 22.39525 22.48865 22.56059 22.61243 22.64367 22.71848 22.76122 22.80409 22.83897 22.84740 22.92464 22.97018 23.33351 23.35568 23.66869 32.59654 44.09853 44.16738 44.53171 44.55831 44.57822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C O O O O C C H H H C H H H C C H C H S H H H H C C C C H C H C H H H O N H H 0.382161 -0.306769 0.428217 0.209986 -0.249178 -0.255979 -0.415820 -0.397497 0.259895 -0.396263 0.165308 0.166696 0.163766 -0.432558 0.178356 0.175315 0.169158 -0.238449 -0.241764 0.168125 -0.341306 0.215698 -0.100586 0.163331 0.172496 0.164273 0.197185 0.151669 -0.203387 -0.201607 -0.159294 0.172307 -0.155913 0.173569 -0.165872 0.166503 0.167079 0.167122 -0.368147 -0.413885 0.271403 0.394656 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 239.433 23.489 306.490 -7.773 9.726 285.543 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8433 -1.3537 0.9996 1.8822 -151.7233 -135.3094 -115.4112 -5.6084 9.5233 8.8202 -17.5754 -1.1614 18.7368 -5.6084 9.5233 8.8202 -5.7542 -14.2531 -65.5136 -13.4498 3.9863 -19.2841 -38.2254 -9.2672 59.0077 30.1192 -908.3717 -3854.1603 -4992.7791 163.9631 -172.3949 154.9161 842.9778 -108.5368 769.9371 -931.6206 -1150.4520 -1559.5539 349.7142 -71.2560 39.2978 0 -1450.2169971 4.128E-9 5.716E-7 -13.0668528,-0.8634727,13.9303255,-4.1697141,7.0803124,6.5575903 C01 [X(C16H19N1O5S1)] -0.3317703 -0.5325831 0.3932713 -0.000000257 0.000000272 -0.000000141 -0.000000195 0.000000331 -0.000000011 -0.000000408 0.000000322 -0.000000076 -0.000000710 0.000000464 0.000000177 -0.000000759 0.000000534 -0.000000097 -0.000000729 0.000000263 0.000000122 0.000000010 -0.000000070 -0.000000055 -0.000000395 -0.000000000 0.000000522 0.000000332 0.000000176 -0.000000015 -0.000001306 0.000000552 0.000000081 -0.000001511 0.000000784 0.000000062 -0.000001392 0.000000714 0.000000084 -0.000001424 0.000000490 -0.000000333 -0.000000603 0.000000686 0.000000637 -0.000000840 0.000000855 0.000000608 -0.000001108 0.000000798 0.000000672 -0.000000457 0.000000713 0.000000620 0.000001096 -0.000000443 0.000000707 0.000000876 -0.000000146 0.000000140 0.000001048 0.000000116 -0.000000104 0.000000018 -0.000000649 -0.000000338 -0.000000124 -0.000000298 -0.000000416 0.000000493 0.000000171 0.000000733 0.000001148 -0.000000141 0.000000818 0.000001134 -0.000000401 0.000000215 0.000001076 0.000000012 0.000000730 0.000000536 -0.000000427 -0.000000439 0.000000284 -0.000000608 -0.000000417 0.000000702 -0.000000687 -0.000000471 0.000000016 -0.000000596 -0.000000540 0.000000662 -0.000000459 -0.000000461 0.000000734 -0.000001149 -0.000000065 -0.000000018 -0.000000193 -0.000000726 -0.000000449 0.000000180 -0.000000477 0.000000290 -0.000000182 -0.000000354 0.000000895 -0.000000731 -0.000000343 -0.000000332 -0.000000261 -0.000000708 0.000000271 -0.000000502 -0.000000509 0.000000408 -0.000000001 -0.000000032 0.000000578 -0.000000360 0.000000296 0.000000543 -0.000000197 -0.000000124 -0.000000132 0.000000068 0.000000030 318.23989999999986 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;28;29;30;31;33;35;40;5;6;7;8;39;23;11;12;13;15;16;17;20;22;24;25;26;27;32;34;36;37;38;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0H0S0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8118,1.5218,-2.0021;.1296,.7203,-1.0087;-.473,-.4294,-1.4396;-.3238,.2476,-3.6769;-.5027,-.8006,-2.709;.7672,1.0615,-3.282;1.4566,2.5259,-1.798;-1.076,-1.3136,-.6816;.0139,1.1539,.435;.0626,-.4246,-4.9677;-.7375,-1.0907,-5.2848;.2221,.3327,-5.7328;.9781,-.9954,-4.8245;-1.5959,1.0668,-3.7772;-1.452,1.852,-4.5174;-2.416,.4243,-4.0926;-1.848,1.5254,-2.8207;-.7904,3.2765,1.8197;.604,2.69,2.0936;.5436,1.9804,2.9201;1.1365,-.7041,1.5174;1.6151,-.9197,.5581;-1.5863,2.0948,.6934;-1.3719,3.3748,2.7332;1.3185,3.4669,2.3577;-.725,4.2446,1.3268;1.8023,-.0718,2.1031;.7929,-1.968,2.2491;.4892,-1.9203,3.6081;.7456,-3.1882,1.5835;.1402,-3.0757,4.2906;.5298,-.9702,4.1289;.3999,-4.3487,2.266;.9825,-3.2311,.5266;.0958,-4.2929,3.619;-.0929,-3.0302,5.3465;.3694,-5.2944,1.7408;-.1727,-5.1958,4.1519;-.0985,.0079,1.2938;1.0635,1.9888,.9038;1.3644,2.6171,.1668;-.9487,-1.0364,.2594; Gaussian 16 GINC-C308-008 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 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 0 0 0 0 0 0 0 0 318.23989999999986 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;28;29;30;31;33;35;40;5;6;7;8;39;23;11;12;13;15;16;17;20;22;24;25;26;27;32;34;36;37;38;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0H0S0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8118,1.5217,-2.0021;.1296,.7203,-1.0087;-.473,-.4294,-1.4396;-.3238,.2476,-3.6769;-.5027,-.8006,-2.709;.7672,1.0615,-3.282;1.4566,2.5259,-1.798;-1.076,-1.3136,-.6816;.0139,1.1539,.435;.0626,-.4246,-4.9677;-.7375,-1.0907,-5.2848;.2221,.3327,-5.7328;.9781,-.9954,-4.8245;-1.5959,1.0668,-3.7772;-1.452,1.852,-4.5174;-2.416,.4243,-4.0926;-1.848,1.5254,-2.8207;-.7904,3.2765,1.8197;.604,2.69,2.0936;.5436,1.9804,2.9201;1.1365,-.7042,1.5174;1.6151,-.9197,.5581;-1.5863,2.0948,.6934;-1.3719,3.3748,2.7332;1.3185,3.4669,2.3577;-.725,4.2446,1.3268;1.8023,-.0718,2.1031;.7929,-1.968,2.2491;.4892,-1.9203,3.6081;.7456,-3.1882,1.5835;.1402,-3.0757,4.2906;.5298,-.9702,4.1289;.3999,-4.3487,2.266;.9825,-3.2311,.5266;.0958,-4.2929,3.619;-.0929,-3.0302,5.3465;.3694,-5.2944,1.7408;-.1727,-5.1958,4.1519;-.0985,.0079,1.2938;1.0635,1.9888,.9038;1.3644,2.6171,.1668;-.9487,-1.0364,.2594; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 8 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 28 28 29 29 30 30 31 31 33 33 35 40 2 6 7 3 9 5 8 5 6 10 14 42 23 39 40 11 12 13 15 16 17 19 23 24 26 20 25 40 22 27 28 39 29 30 31 32 33 34 35 36 35 37 38 41 1.4472 1.3608 1.2107 1.3677 1.5119 1.3229 1.3115 1.4379 1.4173 1.5058 1.5164 0.9892 1.8743 1.4364 1.4207 1.0883 1.0882 1.0884 1.0886 1.0885 1.0903 1.5374 1.8161 1.0873 1.0883 1.091 1.088 1.4555 1.0936 1.0891 1.5002 1.443 1.3933 1.3908 1.3866 1.0842 1.39 1.0839 1.3909 1.0823 1.3878 1.0822 1.0823 1.0142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 23 23 39 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 23 23 24 18 18 18 20 20 25 22 22 22 27 27 28 9 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 9 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 23 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 40 40 40 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 23 39 40 39 40 40 11 12 13 12 13 13 15 16 17 16 17 17 23 24 26 24 26 26 20 25 40 25 40 40 27 28 39 28 39 39 18 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 21 19 41 41 116.2878 126.4851 117.1605 117.1903 122.1923 120.5414 123.2314 125.9651 110.7985 109.079 106.4716 109.5134 107.3177 110.7319 113.5566 116.0144 118.7787 107.5561 109.935 110.3703 115.2809 104.5553 106.8714 109.2332 109.5364 109.2479 109.7039 109.1997 109.6187 109.5188 108.8904 109.4117 111.2898 109.1706 108.8869 109.161 105.0577 111.704 111.4389 110.215 108.922 109.4019 109.4446 111.5034 108.9328 108.4741 108.8671 109.5789 108.5868 111.2251 109.6238 111.518 108.6668 107.1733 92.1772 119.7884 120.8939 119.3042 120.4267 119.3622 120.2111 120.3935 119.6018 120.0046 119.9698 119.9613 120.0683 119.9755 119.8882 120.1363 119.9299 120.015 120.0548 114.7937 108.6401 110.0903 112.9108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 2 5 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 39 40 2 23 40 2 2 23 23 39 39 23 23 23 24 24 24 26 26 26 19 24 26 18 18 20 20 25 25 22 22 27 27 39 39 22 27 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 8 8 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 39 39 39 40 40 40 40 40 40 19 19 19 19 19 19 19 19 19 23 23 23 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 23 39 40 23 39 40 4 4 42 42 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 21 21 21 19 41 19 41 19 41 20 25 40 20 25 40 20 25 40 9 9 9 9 41 9 41 9 41 29 30 29 30 29 30 9 9 9 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 1.0974 -175.7459 -175.8335 7.3232 26.573 -156.2002 -2.8093 176.301 174.089 -6.8007 92.6925 -152.4834 -28.1525 -84.0472 30.7769 155.1078 -22.211 158.5592 -4.6825 174.5215 46.0815 161.5944 -75.2485 -49.3296 -164.2975 71.2561 61.1311 -179.2973 -59.2337 177.8259 -62.6024 57.4611 -59.4594 60.1123 -179.8242 -179.5795 -60.3324 60.3855 60.0934 179.3405 -59.9416 -60.7195 58.5275 179.2455 -141.2197 100.3088 -15.4376 76.064 -165.7609 -51.6716 160.2606 36.1465 37.7631 -86.351 -74.8156 161.0703 -85.96 154.0223 32.9636 33.5263 -86.4914 152.4499 156.2381 36.2205 -84.8382 -9.6744 -130.1494 109.8209 -47.2495 75.1708 72.0344 -165.5453 -169.4784 -47.0581 164.075 -17.2723 42.697 -138.6502 -76.1154 102.5374 -50.643 67.8885 -171.4722 178.5292 -1.578 -0.1451 179.7477 -178.7074 1.4355 -0.0481 -179.9053 0.1982 179.9095 -179.6937 0.0176 0.188 -179.7636 -179.9555 0.093 -0.0574 179.7604 -179.7683 0.0494 -0.1348 -179.9525 179.8166 -0.0011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00209 0.00219 0.00335 0.00426 0.00611 0.00707 0.00924 0.01076 0.01332 0.01494 0.01608 0.01761 0.01815 0.02094 0.02129 0.02430 0.02461 0.02585 0.02732 0.02898 0.02956 0.03041 0.03717 0.04178 0.04257 0.04266 0.04309 0.04349 0.04520 0.04599 0.05032 0.05615 0.05962 0.06217 0.07074 0.07469 0.08003 0.08055 0.08454 0.08872 0.09136 0.09549 0.09938 0.10242 0.10489 0.10692 0.11260 0.11785 0.11871 0.12203 0.12228 0.12507 0.12650 0.12889 0.13569 0.14141 0.14630 0.15239 0.16170 0.16722 0.17128 0.18037 0.18283 0.18697 0.19115 0.19334 0.19515 0.19762 0.20122 0.21082 0.21565 0.22152 0.22871 0.23974 0.24851 0.26093 0.26669 0.27354 0.27722 0.29008 0.29159 0.30570 0.31887 0.32704 0.32870 0.33507 0.33825 0.34428 0.34496 0.34695 0.34971 0.35092 0.35137 0.35158 0.35394 0.35436 0.35531 0.35703 0.36006 0.36195 0.36373 0.36486 0.36537 0.36670 0.37488 0.38519 0.41871 0.42399 0.42685 0.44440 0.44590 0.47030 0.48070 0.48216 0.52321 0.53660 0.61112 0.79343 0.85286 Angle between quadratic step and forces= 66.63 degrees. 1 2 0.00010650 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.73485 2.57157 2.28786 2.58460 2.85705 2.49991 2.47838 2.71717 2.67830 2.84556 2.86553 1.86935 3.54183 2.71445 2.68480 2.05664 2.05641 2.05675 2.05720 2.05703 2.06034 2.90519 3.43195 2.05478 2.05666 2.06177 2.05607 2.75052 2.06653 2.05808 2.83504 2.72697 2.63298 2.62819 2.62029 2.04877 2.62672 2.04834 2.62844 2.04521 2.62261 2.04511 2.04529 1.91648 2.02961 2.20758 2.04484 2.04536 2.13266 2.10384 2.15079 2.19851 1.93380 1.90379 1.85828 1.91137 1.87305 1.93264 1.98194 2.02483 2.07308 1.87721 1.91873 1.92633 2.01203 1.82483 1.86526 1.90648 1.91177 1.90674 1.91469 1.90589 1.91321 1.91146 1.90050 1.90959 1.94237 1.90539 1.90043 1.90522 1.83360 1.94960 1.94498 1.92362 1.90105 1.90942 1.91017 1.94610 1.90124 1.89323 1.90009 1.91251 1.89520 1.94124 1.91330 1.94636 1.89659 1.87053 1.60879 2.09070 2.11000 2.08225 2.10184 2.08326 2.09808 2.10126 2.08745 2.09447 2.09387 2.09372 2.09559 2.09397 2.09244 2.09677 2.09317 2.09466 2.09535 2.00353 1.89613 1.92144 1.97066 0.01915 -3.06734 -3.06887 0.12781 0.46379 -2.72621 -0.04903 3.07703 3.03843 -0.11869 1.61779 -2.66134 -0.49135 -1.46690 0.53716 2.70714 -0.38766 2.76738 -0.08172 3.04598 0.80427 2.82036 -1.31333 -0.86096 -2.86753 1.24365 1.06694 -3.12933 -1.03382 3.10365 -1.09262 1.00288 -1.03776 1.04916 -3.13852 -3.13425 -1.05300 1.05393 1.04883 3.13008 -1.04618 -1.05975 1.02150 3.12842 -2.46475 1.75072 -0.26944 1.32757 -2.89307 -0.90184 2.79707 0.63088 0.65909 -1.50711 -1.30578 2.81121 -1.50029 2.68820 0.57532 0.58514 -1.50956 2.66075 2.72687 0.63217 -1.48071 -0.16885 -2.27153 1.91674 -0.82466 1.31198 1.25724 -2.88931 -2.95796 -0.82132 2.86365 -0.30146 0.74520 -2.41990 -1.32846 1.78961 -0.88389 1.18488 -2.99276 3.11592 -0.02754 -0.00253 3.13719 -3.11903 0.02505 -0.00084 -3.13994 0.00346 3.14001 -3.13625 0.00031 0.00328 -3.13747 -3.14082 0.00162 -0.00100 3.13741 -3.13755 0.00086 -0.00235 -3.14076 3.13839 -0.00002 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 0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00009 0.00009 0.00009 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.73485 2.57157 2.28787 2.58460 2.85705 2.49991 2.47838 2.71717 2.67830 2.84556 2.86553 1.86935 3.54183 2.71445 2.68480 2.05664 2.05641 2.05675 2.05720 2.05703 2.06034 2.90518 3.43195 2.05478 2.05666 2.06177 2.05607 2.75052 2.06653 2.05808 2.83504 2.72697 2.63297 2.62819 2.62029 2.04877 2.62671 2.04834 2.62844 2.04521 2.62261 2.04511 2.04529 1.91648 2.02961 2.20758 2.04484 2.04536 2.13266 2.10384 2.15079 2.19851 1.93380 1.90379 1.85828 1.91137 1.87305 1.93264 1.98194 2.02483 2.07308 1.87721 1.91873 1.92632 2.01203 1.82483 1.86526 1.90648 1.91177 1.90674 1.91469 1.90589 1.91321 1.91146 1.90050 1.90959 1.94237 1.90539 1.90043 1.90522 1.83360 1.94960 1.94498 1.92361 1.90105 1.90942 1.91017 1.94610 1.90124 1.89323 1.90009 1.91251 1.89520 1.94124 1.91329 1.94636 1.89659 1.87054 1.60880 2.09071 2.10999 2.08225 2.10184 2.08327 2.09808 2.10126 2.08744 2.09448 2.09387 2.09372 2.09559 2.09397 2.09244 2.09677 2.09317 2.09466 2.09535 2.00352 1.89613 1.92144 1.97066 0.01916 -3.06735 -3.06887 0.12781 0.46379 -2.72621 -0.04904 3.07702 3.03842 -0.11870 1.61781 -2.66132 -0.49133 -1.46689 0.53717 2.70715 -0.38765 2.76739 -0.08174 3.04596 0.80427 2.82035 -1.31334 -0.86097 -2.86754 1.24365 1.06694 -3.12932 -1.03382 3.10365 -1.09261 1.00289 -1.03776 1.04916 -3.13852 -3.13425 -1.05299 1.05393 1.04883 3.13009 -1.04617 -1.05975 1.02150 3.12843 -2.46473 1.75074 -0.26942 1.32757 -2.89307 -0.90183 2.79706 0.63086 0.65908 -1.50713 -1.30580 2.81119 -1.50028 2.68820 0.57533 0.58515 -1.50955 2.66076 2.72687 0.63217 -1.48070 -0.16886 -2.27155 1.91672 -0.82465 1.31199 1.25724 -2.88930 -2.95795 -0.82131 2.86365 -0.30144 0.74521 -2.41988 -1.32846 1.78963 -0.88380 1.18497 -2.99266 3.11593 -0.02753 -0.00253 3.13719 -3.11904 0.02504 -0.00084 -3.13994 0.00346 3.14001 -3.13624 0.00031 0.00328 -3.13746 -3.14081 0.00163 -0.00100 3.13741 -3.13755 0.00086 -0.00235 -3.14076 3.13839 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000433 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.477946e-10 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 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 8 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 28 28 29 29 30 30 31 31 33 33 35 40 2 6 7 3 9 5 8 5 6 10 14 42 23 39 40 11 12 13 15 16 17 19 23 24 26 20 25 40 22 27 28 39 29 30 31 32 33 34 35 36 35 37 38 41 1.4472 1.3608 1.2107 1.3677 1.5119 1.3229 1.3115 1.4379 1.4173 1.5058 1.5164 0.9892 1.8743 1.4364 1.4207 1.0883 1.0882 1.0884 1.0886 1.0885 1.0903 1.5374 1.8161 1.0873 1.0883 1.091 1.088 1.4555 1.0936 1.0891 1.5002 1.443 1.3933 1.3908 1.3866 1.0842 1.39 1.0839 1.3909 1.0823 1.3878 1.0822 1.0823 1.0142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 23 23 39 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 23 23 24 18 18 18 20 20 25 22 22 22 27 27 28 9 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 9 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 23 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 40 40 40 6 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 2 5 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 39 40 2 23 40 2 2 23 23 39 39 23 23 23 24 24 24 26 26 26 19 24 26 18 18 20 20 25 25 22 22 27 27 39 39 22 27 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 8 8 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 39 39 39 40 40 40 40 40 40 19 19 19 19 19 19 19 19 19 23 23 23 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 23 39 40 23 39 40 4 4 42 42 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 21 21 21 19 41 19 41 19 41 20 25 40 20 25 40 20 25 40 9 9 9 9 41 9 41 9 41 29 30 29 30 29 30 9 9 9 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 1.0974 -175.7459 -175.8335 7.3232 26.573 -156.2002 -2.8093 176.301 174.089 -6.8007 92.6925 -152.4834 -28.1525 -84.0472 30.7769 155.1078 -22.211 158.5592 -4.6825 174.5215 46.0815 161.5944 -75.2485 -49.3296 -164.2975 71.2561 61.1311 -179.2973 -59.2337 177.8259 -62.6024 57.4611 -59.4594 60.1123 -179.8242 -179.5795 -60.3324 60.3855 60.0934 179.3405 -59.9416 -60.7195 58.5275 179.2455 -141.2197 100.3088 -15.4376 76.064 -165.7609 -51.6716 160.2606 36.1465 37.7631 -86.351 -74.8156 161.0703 -85.96 154.0223 32.9636 33.5263 -86.4914 152.4499 156.2381 36.2205 -84.8382 -9.6744 -130.1494 109.8209 -47.2495 75.1708 72.0344 -165.5453 -169.4784 -47.0581 164.075 -17.2723 42.697 -138.6502 -76.1154 102.5374 -50.643 67.8885 -171.4722 178.5292 -1.578 -0.1451 179.7477 -178.7074 1.4355 -0.0481 -179.9053 0.1982 179.9095 -179.6937 0.0176 0.188 -179.7636 -179.9555 0.093 -0.0574 179.7604 -179.7683 0.0494 -0.1348 -179.9525 179.8166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 42 42 42 1.00e+00 60 F 0.000000 1.447223 0.000000 2.402923 1.367713 0.000000 2.391149 2.747351 2.342230 0.000000 2.760537 2.367235 1.322893 1.437863 0.000000 1.360818 2.385519 2.674979 1.417296 2.325602 0.000000 1.210686 2.375689 3.547603 3.448237 3.966599 2.195842 0.000000 3.653346 2.386963 1.311501 3.460465 2.168455 3.975045 4.733124 0.000000 2.590685 1.511884 2.501601 4.224085 3.737855 3.793714 2.991699 2.919505 0.000000 3.625487 4.121755 3.568553 1.505806 2.358539 2.355150 4.549231 4.522989 5.628810 0.000000 4.472302 4.724086 3.910677 2.132597 2.602759 3.302712 5.481968 4.621033 6.190298 1.088329 0.000000 3.959692 4.740814 4.415356 2.128853 3.309497 2.614317 4.670792 5.468966 6.225698 1.088208 1.774153 0.000000 3.785415 4.268925 3.726088 2.134753 2.589630 2.579662 4.667731 4.635121 5.762960 1.088384 1.778895 1.777702 0.000000 3.025689 3.280583 2.994070 1.516374 2.413177 2.414476 3.919695 3.939527 4.510243 2.528232 2.768513 2.769136 3.460491 0.000000 3.400009 4.011607 3.954299 2.133865 3.347795 2.660063 4.038428 4.987598 5.211784 2.771187 3.123972 2.566707 3.755970 1.088622 0.000000 3.999142 4.009791 3.397506 2.140438 2.660005 3.346091 4.967813 4.055999 5.190036 2.762202 2.556182 3.107758 3.751188 1.088533 1.774336 0.000000 2.782867 2.800434 2.760339 2.165334 2.689282 2.695785 3.601020 3.637550 3.768899 3.473030 3.761495 3.766645 4.284400 1.090284 1.772632 1.775585 0.000000 4.500264 3.921788 4.945431 6.293137 6.100326 5.775760 4.324396 5.235209 2.658893 7.777797 8.339634 8.168873 8.094553 6.070987 6.528794 6.762597 5.071312 0.000000 4.264174 3.705310 4.834693 6.334387 6.039373 5.619235 3.987316 5.153040 2.336427 7.736685 8.398537 8.182608 7.847456 6.476215 6.973859 7.247319 5.614224 1.537359 0.000000 4.950839 4.146678 5.084037 6.875670 6.365155 6.273792 4.836524 5.142590 2.671957 8.260332 8.854056 8.814226 8.308015 7.089903 7.701648 7.769125 6.235711 2.161154 1.091042 0.000000 4.177013 3.069926 3.377849 5.478966 4.534206 5.127228 4.639790 3.178476 2.425735 6.579417 7.066294 7.380822 6.350600 6.215803 7.046530 6.735497 5.718200 4.432849 3.483682 3.086386 0.000000 3.627794 2.711328 2.931054 4.801744 3.895256 4.403456 4.177136 2.989010 2.622767 5.761074 6.301099 6.563816 5.420673 5.749092 6.545997 6.299651 5.421063 4.998670 4.051005 3.890763 1.093561 0.000000 3.653073 2.780454 3.487252 4.909687 4.597140 4.733969 3.956292 3.710636 1.874257 6.412033 6.826957 6.904403 6.824426 4.587306 5.218160 5.136624 3.569559 1.816108 2.666908 3.083505 3.990908 4.399446 0.000000 5.534052 4.827327 5.717736 7.208803 6.914257 6.790428 5.408629 5.807785 3.483484 8.706170 9.199607 9.136093 9.041036 6.911091 7.409236 7.509187 5.873122 1.087343 2.186817 2.376653 4.940476 5.665387 2.417701 0.000000 4.800917 4.504461 5.728016 7.033999 6.870199 6.155987 4.263198 6.150200 3.278541 8.389465 9.132805 8.745369 8.462398 7.203622 7.586225 8.050548 6.372821 2.184843 1.088026 1.768187 4.258720 4.750697 3.618106 2.718052 0.000000 4.567008 4.313455 5.437197 6.416664 6.464597 5.796544 4.180690 5.920423 3.300605 7.876717 8.495880 8.126362 8.258141 6.075210 6.356700 6.842846 5.085028 1.088340 2.184278 3.045471 5.290760 5.721698 2.400967 1.775677 2.417398 0.000000 4.513759 3.620649 4.225585 6.166911 5.385231 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Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.48D+02 3.28D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 1.44D+01 3.89D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 2.77D-01 5.35D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 3.53D-03 4.93D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 3.25D-05 6.38D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 3.33D-07 6.08D-05. 109 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.94D-09 2.22D-06. 28 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 8.13D-12 1.49D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 3.55D-14 1.05D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 1.47D-14 1.16D-08. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.45D-14 1.18D-08. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 7.67D-15 8.03D-09. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 3.15D-15 5.60D-09. 3 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 5.20D-15 5.68D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 2.46D-15 5.25D-09. 3 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 5.79D-15 7.62D-09. 2 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 2.15D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 919 with 129 vectors. Isotropic polarizability for W= 0.000000 297.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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3.48213 3.49677 3.50209 3.50913 3.51651 3.52396 3.53015 3.53403 3.54347 3.55580 3.56145 3.57358 3.57726 3.58618 3.60553 3.61049 3.62123 3.62246 3.64741 3.65805 3.66215 3.67561 3.68028 3.69074 3.70974 3.71944 3.73406 3.74138 3.75443 3.76473 3.77248 3.78227 3.78576 3.79602 3.80741 3.81818 3.82116 3.83310 3.84456 3.85458 3.87342 3.89394 3.92022 3.93131 3.93443 3.95130 3.95834 3.96418 3.99054 4.00115 4.00562 4.02154 4.03361 4.04299 4.05638 4.06161 4.07270 4.08781 4.09187 4.10572 4.12129 4.12764 4.13867 4.15313 4.15885 4.16034 4.16690 4.16906 4.17422 4.18479 4.19415 4.20856 4.22306 4.23704 4.25156 4.27309 4.29649 4.30871 4.31190 4.33279 4.34606 4.36224 4.37875 4.38880 4.39897 4.41917 4.44183 4.45381 4.45607 4.48031 4.49966 4.50265 4.53499 4.54972 4.56726 4.57465 4.62167 4.63761 4.64858 4.65014 4.65962 4.67253 4.67780 4.70343 4.73679 4.77516 4.77855 4.79169 4.81248 4.83037 4.84333 4.85630 4.86010 4.90708 4.92298 4.94066 4.96171 4.99377 5.06285 5.08696 5.11945 5.16462 5.17025 5.18065 5.18410 5.19927 5.21392 5.22617 5.27178 5.28705 5.30156 5.32116 5.34063 5.34542 5.36166 5.37009 5.40698 5.43606 5.44919 5.48062 5.51410 5.54883 5.55090 5.56287 5.58282 5.59984 5.61960 5.70259 5.74208 5.77477 5.81594 5.81815 5.85154 5.88877 5.90126 5.93220 5.97025 6.00271 6.01864 6.05980 6.11751 6.16644 6.17540 6.22775 6.27515 6.31164 6.37324 6.37631 6.39506 6.43596 6.59667 6.64118 6.64740 6.71007 6.73543 6.73856 6.77861 6.80531 6.81096 6.82704 6.86248 6.87340 6.96569 6.96999 7.01093 7.04226 7.08136 7.14342 7.26420 7.28888 7.30773 7.31675 7.37558 7.44040 7.47828 9.07474 9.47684 9.53668 19.69366 22.12061 22.39525 22.48865 22.56059 22.61243 22.64367 22.71848 22.76122 22.80409 22.83897 22.84740 22.92464 22.97018 23.33351 23.35568 23.66869 32.59654 44.09853 44.16738 44.53171 44.55831 44.57822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C O O O O C C H H H C H H H C C H C H S H H H H C C C C H C H C H H H O N H H 0.382162 -0.306768 0.428217 0.209986 -0.249178 -0.255979 -0.415821 -0.397498 0.259896 -0.396263 0.165308 0.166696 0.163766 -0.432557 0.178356 0.175315 0.169158 -0.238449 -0.241764 0.168125 -0.341307 0.215698 -0.100586 0.163331 0.172496 0.164273 0.197185 0.151669 -0.203387 -0.201607 -0.159294 0.172307 -0.155913 0.173569 -0.165872 0.166503 0.167079 0.167122 -0.368146 -0.413885 0.271403 0.394656 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 23 28 29 30 31 33 35 39 40 C C C C O O O O C C C C C C S C C C C C C O N 0.382162 -0.306768 0.428217 0.209986 -0.249178 -0.255979 -0.415821 -0.002841 0.259896 0.099507 0.090272 0.089155 0.098856 0.071575 -0.100586 0.151669 -0.031080 -0.028038 0.007209 0.011167 0.001250 -0.368146 -0.142482 0.00000 242.704 18.053 331.151 -4.698 7.067 319.946 239.328 23.824 306.552 -7.509 9.718 285.635 0.0006 0.0013 0.0023 3.7008 4.8339 7.1229 20.2842 27.2281 36.4852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0220 27.2163 36.4712 52.7033 65.8666 82.9184 101.1179 118.5009 133.4868 159.1243 168.4410 199.0258 216.2402 233.3976 259.0240 278.4573 294.7062 322.4479 331.7459 347.8146 359.8993 396.6040 400.0469 416.2597 417.6440 433.4389 492.6452 518.9273 520.9994 531.5888 562.2789 588.5338 597.3593 632.5017 643.8624 662.0962 717.3638 723.4869 727.4917 738.3672 778.3405 793.0108 814.8598 842.6983 868.3019 880.5926 888.0611 902.5976 908.1643 940.3546 949.7488 955.2455 957.0724 970.3550 1001.8711 1012.5797 1018.5588 1022.1721 1023.7409 1035.7893 1040.5955 1046.7613 1061.5391 1072.4892 1078.1049 1116.3734 1164.0032 1174.0876 1182.6633 1195.1912 1200.8203 1221.1228 1249.0906 1251.6099 1258.0979 1263.9373 1299.0146 1312.4143 1327.9162 1339.1556 1360.2381 1364.4811 1378.5299 1408.5248 1415.2808 1423.6308 1470.3084 1473.0959 1478.0022 1487.2718 1488.1278 1494.7392 1496.2986 1497.2576 1508.4054 1518.2373 1544.2804 1638.3262 1658.0871 1677.6303 1772.4435 3071.8092 3082.1065 3089.5483 3090.6650 3104.4071 3137.9234 3152.3912 3162.2714 3167.7089 3173.3493 3177.9970 3180.1020 3195.8564 3197.4398 3208.0104 3220.1284 3228.3588 3316.4370 3538.5793 4.7313 5.0821 5.0073 4.3318 4.1594 4.1432 4.6091 5.5442 7.5306 5.0887 6.0094 2.6638 1.0188 5.4592 1.2601 4.8600 2.1679 3.6007 2.8262 3.2295 4.6559 4.8263 4.9788 3.1614 6.0908 4.1342 5.3707 5.7690 3.9588 6.7601 3.9806 3.5904 5.1800 6.3032 4.7040 4.9901 3.1863 2.9284 1.9578 7.6681 2.0474 5.9030 2.1240 2.6831 1.6243 1.2710 2.1735 4.0051 2.3729 2.1848 2.3508 2.2452 1.6216 2.1972 1.6982 1.3788 1.8654 5.5854 1.3821 1.5644 2.8686 4.3706 2.1241 5.0812 1.6648 1.4633 4.8191 1.1405 2.1546 1.7629 1.1187 2.1634 2.5756 2.2012 1.4918 1.7072 2.3931 1.4959 3.6264 3.4374 1.5042 1.7243 1.4015 1.4911 1.4185 1.3404 1.0416 1.0621 1.3822 1.2777 1.1483 1.0708 1.1376 2.1923 2.3345 1.0950 2.4317 6.3297 6.0347 6.0557 11.6486 1.0623 1.0354 1.0647 1.0349 1.0585 1.1023 1.1025 1.1030 1.1093 1.1042 1.1048 1.1037 1.0883 1.0892 1.0899 1.0942 1.0984 1.0687 1.0757 0.0011 0.0022 0.0039 0.0071 0.0106 0.0168 0.0278 0.0459 0.0791 0.0759 0.1005 0.0622 0.0281 0.1752 0.0498 0.2220 0.1109 0.2206 0.1833 0.2302 0.3553 0.4473 0.4695 0.3227 0.6259 0.4576 0.7680 0.9153 0.6331 1.1255 0.7415 0.7327 1.0890 1.4857 1.1490 1.2889 0.9661 0.9031 0.6105 2.4631 0.7308 2.1871 0.8309 1.1226 0.7215 0.5807 1.0099 1.9224 1.1531 1.1383 1.2494 1.2071 0.8752 1.2189 1.0043 0.8329 1.1402 3.4384 0.8534 0.9889 1.8302 2.8216 1.4103 3.4435 1.1401 1.0745 3.8470 0.9263 1.7756 1.4837 0.9504 1.9007 2.3676 2.0317 1.3912 1.6068 2.3793 1.5181 3.7677 3.6320 1.6398 1.8915 1.5692 1.7429 1.6740 1.6006 1.3267 1.3579 1.7790 1.6652 1.4983 1.4096 1.5006 2.8956 3.1296 1.4871 3.4167 10.0100 9.7751 10.0417 21.5611 5.9060 5.7950 5.9876 5.8244 6.0103 6.3948 6.4549 6.4989 6.5585 6.5512 6.5739 6.5763 6.5491 6.5607 6.6087 6.6847 6.7451 6.9252 7.9359 0.0022 0.6670 2.2693 2.8838 1.1469 6.0589 2.9596 0.9449 1.6939 0.4172 0.5714 13.3527 0.0475 1.8088 1.3620 4.9536 0.2038 23.2192 11.6061 5.0762 4.0019 12.1395 17.4666 0.4237 6.1577 13.5711 12.6552 7.4118 26.7008 3.4637 14.8273 14.0678 5.7780 0.2093 7.0021 22.6415 40.2043 9.6705 42.5518 4.1509 79.9125 63.4638 80.7955 61.3103 24.8270 0.6117 84.3867 101.6623 195.1645 14.4292 58.8661 6.4257 15.4026 117.0756 50.3119 0.2136 23.8721 1.8402 3.5984 67.8482 107.0714 270.2628 4.6820 71.5344 40.5395 4.4144 174.7004 0.7315 80.1268 28.6424 0.1429 14.2694 251.4493 16.4462 83.5614 8.3922 158.7150 72.6166 1.0441 54.0205 73.2588 213.1687 85.1139 191.4668 55.7580 52.9738 0.1438 3.0116 171.4427 119.7855 88.3009 37.3451 33.0229 10.5360 609.0939 6.1670 6.4056 1712.1301 2.4438 0.7657 529.1139 26.0176 3.2177 48.7034 3.7601 26.7293 20.1475 14.0468 10.5023 10.2549 1.1221 10.6337 9.9138 5.3993 4.6792 5.0802 20.1153 11.6587 968.6192 228.0752 0.00 0.03 -0.01 0.00 -0.00 -0.04 0.01 0.01 -0.07 0.01 0.08 -0.05 0.01 0.05 -0.09 0.01 0.07 -0.03 -0.00 0.03 0.02 0.01 -0.02 -0.10 -0.00 -0.05 -0.03 0.01 0.12 -0.07 0.02 0.13 -0.10 0.01 0.15 -0.05 0.02 0.12 -0.09 0.01 0.08 -0.03 0.00 0.10 -0.00 0.01 0.08 -0.05 0.00 0.05 -0.01 -0.03 -0.09 0.03 -0.02 -0.09 0.02 -0.01 -0.11 0.00 -0.01 -0.08 -0.07 -0.06 -0.15 -0.09 -0.01 -0.06 -0.01 -0.03 -0.13 0.04 -0.03 -0.09 0.04 -0.03 -0.08 0.07 0.03 -0.06 -0.14 -0.00 -0.03 0.02 0.14 0.05 0.05 -0.14 -0.06 0.08 0.15 0.10 0.14 0.25 0.07 0.00 -0.14 -0.01 0.17 -0.25 -0.12 0.05 0.01 0.07 0.20 0.27 0.16 0.16 -0.25 -0.03 0.21 0.02 0.11 0.27 -0.01 -0.07 -0.05 -0.01 -0.05 0.00 -0.01 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