Gaussian 16 GINC-C310-020 MDIXON21 Title Card Required ES64L-G16RevC.01 22-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 45 (5D, 7F) def2TZVP RM062X def2TZVP FTS # opt=(calcfc,ts,noeigen,maxstep=4,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 330.2505999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;35;36;37;38;40;42;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8302,1.1318,-1.0953;.0761,.2568,-.311;-.7083,-.7109,-.9417;-.5002,.5197,-2.9293;-.7218,-.783,-2.3699;.7817,1.0179,-2.5201;1.5465,2.0131,-.5532;-1.3974,-1.5128,-.2593;.1062,.3483,1.0871;-.5417,.4263,-4.4658;-1.4976,.0582,-4.7751;-.3801,1.3967,-4.8867;.2237,-.2409,-4.8034;-1.6011,1.4796,-2.4412;-1.4399,2.4504,-2.8612;-2.5574,1.1119,-2.7496;-1.571,1.5434,-1.3735;-1.2554,.9222,3.4135;1.0803,1.7456,2.8311;1.5625,.9562,3.369;.8403,-1.5491,1.9374;2.0628,-1.2975,2.714;2.812,-.8798,2.0744;.9198,1.3173,1.4508;-1.5202,.6512,1.6965;.1401,-1.9395,2.5351;-2.1795,1.1628,3.8961;1.6864,2.627,2.8563;1.8472,-.6114,3.5063;1.0418,-2.1903,1.197;-.8385,.0509,3.8738;-.2787,2.0941,3.5121;-.7139,2.937,3.0171;-.1009,2.3319,4.5401;2.5755,-2.6227,3.3079;3.6412,-3.2912,2.7048;1.9745,-3.1545,4.4487;4.1054,-4.4917,3.242;4.1143,-2.8721,1.8049;2.4394,-4.3548,4.9869;1.1347,-2.6277,4.9243;3.5045,-5.0235,4.3837;4.945,-5.019,2.7664;1.9656,-4.7737,5.8866;3.8707,-5.97,4.8072; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-879328.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,ts,noeigen,maxstep=4,notrust) freq scrf=(solvent=acetoni 1/5=1,8=4,9=1,10=4,11=1,18=20,26=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 1/5=1,8=4,9=1,10=4,11=1,18=20,26=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 1/5=1,8=4,9=1,11=1,18=20,26=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 Add virtual bond connecting atoms H29 and H20 Dist= 3.02D+00. 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 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 20 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 29 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.3963 1.4301 1.2584 1.3963 1.4014 1.4301 1.2584 1.4349 1.4349 1.54 1.54 1.3165 1.763 1.07 1.07 1.07 1.07 1.07 1.07 1.7583 1.07 1.07 1.5287 1.07 1.4541 1.07 1.5595 1.5992 1.47 1.0 1.0 1.07 1.07 1.54 1.07 1.07 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A78 A79 A80 A81 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 19 22 22 26 21 21 21 23 23 29 9 9 20 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 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 20 21 21 21 22 22 22 22 22 22 24 25 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 29 26 30 30 23 29 35 29 35 35 19 18 22 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 119.4317 120.2842 120.2842 118.9465 120.5267 120.5267 119.4317 120.2842 120.2842 110.0001 109.25 109.3839 109.25 109.3839 109.5593 110.0027 110.0027 109.6883 109.6499 110.3748 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 110.1867 110.6895 106.1031 108.9989 110.5052 110.3389 108.0362 109.908 109.7616 109.1177 112.5895 107.4154 147.8348 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 123.1791 103.0075 126.9329 110.9325 108.313 109.7902 109.1771 108.9272 109.6852 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D108 D109 D110 D111 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 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 25 2 24 27 31 32 25 25 25 27 27 27 31 31 31 24 28 32 20 28 32 20 20 20 24 24 24 28 28 28 19 26 26 26 30 30 30 21 23 35 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 24 24 25 25 25 25 25 32 32 32 32 32 32 32 32 32 20 20 20 24 24 24 32 32 32 32 32 32 32 32 32 29 22 22 22 22 22 22 29 29 29 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 4 4 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 19 18 18 9 9 9 19 33 34 19 33 34 19 33 34 29 29 29 9 9 9 18 33 34 18 33 34 18 33 34 22 23 29 35 23 29 35 20 20 20 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 0.0282 -179.9768 -179.969 0.026 30.1098 -149.8929 -0.0282 179.969 179.9768 -0.026 -0.6814 120.6783 179.3136 -59.3268 -30.1098 149.8929 61.0254 -179.0584 -59.1388 -61.0254 179.0584 59.1388 59.8117 179.8117 -60.1883 -179.8117 -59.8117 60.1883 -60.0 60.0 180.0 -179.7296 -59.7296 60.2704 59.7296 179.7296 -60.2704 -60.0 60.0 180.0 174.3577 53.435 -173.5548 -52.6093 177.5192 -61.8424 57.8757 -61.462 58.344 178.092 179.1029 -61.0911 58.6569 58.4848 178.2908 -61.9611 -27.3288 -146.2922 95.7806 68.2431 -172.2927 -53.1293 -65.3991 175.3123 55.5575 54.9854 -64.3032 175.942 175.1357 55.8471 -63.9077 41.8455 -180.0 -60.0 60.0 60.0 180.0 -60.0 -72.5577 47.4423 167.4423 101.1738 -78.8315 -18.8262 161.1685 -138.8262 41.1685 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 45 1.00e+00 60 F Berny optimization. saddle point Step number 159 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.38208 0.00075 0.00210 0.00230 0.00296 0.00355 0.00474 0.00609 0.00841 0.00938 0.01665 0.01705 0.01724 0.01743 0.01838 0.02080 0.02161 0.02439 0.02516 0.02652 0.02824 0.02891 0.02954 0.03234 0.03673 0.03831 0.04062 0.04303 0.04409 0.04493 0.04525 0.04672 0.04715 0.04936 0.05172 0.05421 0.05796 0.06001 0.06214 0.06313 0.06503 0.06874 0.07166 0.07212 0.07983 0.08505 0.09272 0.09455 0.10546 0.10603 0.11106 0.11425 0.11632 0.12051 0.12274 0.12405 0.12486 0.12749 0.13793 0.14413 0.14502 0.15726 0.15907 0.16226 0.16320 0.17102 0.17282 0.17584 0.18064 0.18394 0.18876 0.19440 0.19955 0.20054 0.20975 0.21295 0.21914 0.23017 0.24504 0.25098 0.25832 0.26195 0.26500 0.27000 0.27348 0.27627 0.27803 0.28363 0.29054 0.29871 0.32781 0.32894 0.32987 0.33106 0.33231 0.33359 0.35094 0.36543 0.37633 0.38188 0.38395 0.38607 0.38827 0.38870 0.38924 0.38933 0.39022 0.39046 0.39055 0.39266 0.39449 0.39484 0.40611 0.41075 0.41469 0.41624 0.46522 0.46748 0.47526 0.49417 0.49721 0.50734 0.56441 0.65225 0.66212 0.76220 1.08120 1.41103 1.45218 2.080463163e-09 0.00000000e+00 Linear search 1 2 0.00026553 0.00000003 0.00000001 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 R45 R46 R47 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 A78 A79 A80 A81 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 D108 D109 D110 D111 2.72978 2.58487 2.28872 2.71964 2.71306 2.55947 2.30281 2.68972 2.67855 2.85248 2.87143 2.49113 3.36432 2.05724 2.05718 2.05822 2.05787 2.05790 2.05819 3.42137 2.05739 2.06057 2.86198 2.06621 2.70913 2.05274 2.85217 6.11771 2.77926 1.91562 1.92361 2.06768 2.06275 2.85160 2.06126 2.06204 2.62928 2.63335 2.62602 2.04871 2.62176 2.04953 2.62327 2.04585 2.62705 2.04543 2.04517 2.01084 2.24753 2.02410 2.07014 2.12601 2.07215 2.04426 2.19816 2.03851 1.90868 1.85769 1.93029 1.86052 1.93700 1.96639 2.06152 2.08559 2.00821 2.02193 2.09363 1.91382 1.91252 1.90944 1.90606 1.91086 1.91109 1.90545 1.90695 1.94222 1.90253 1.90311 1.90320 1.81966 1.90682 1.95212 1.88539 1.95422 1.94067 1.88122 1.89593 1.93879 1.81539 1.97413 1.95242 2.23729 1.97096 1.97150 1.89490 1.88551 1.90473 1.96873 1.87716 1.90682 1.91843 2.12810 1.77421 1.33256 1.92414 1.93021 1.91476 1.91958 1.88697 1.88730 2.10113 2.10639 2.07566 2.10498 2.08419 2.09396 2.10493 2.09005 2.08821 2.09609 2.08995 2.09711 2.09627 2.09102 2.09589 2.08841 2.09799 2.09679 0.29366 -3.03488 -2.80505 0.14959 0.30098 -2.87780 -0.29197 2.77501 3.03072 -0.18549 0.02075 2.58710 2.97518 -0.74165 -0.30442 2.90484 0.84915 2.85271 -1.28912 -0.85392 -2.85566 1.28033 1.07505 -3.11622 -1.02085 3.11106 -1.08022 1.01516 -1.04341 1.04850 -3.13931 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0.00011 0.00011 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 -0.00006 -0.00012 0.00003 0.00009 -0.00004 -0.00004 -0.00004 0.00001 0.00003 0.00003 0.00002 0.00004 0.00003 0.00001 0.00003 0.00003 -0.00005 -0.00004 -0.00004 0.00005 0.00007 0.00007 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00008 0.00033 0.00035 0.00031 0.00034 0.00036 0.00032 -0.00005 -0.00004 -0.00006 0.00025 0.00015 0.00024 0.00014 0.00026 0.00015 -0.00013 -0.00014 -0.00003 -0.00004 0.00012 0.00008 0.00001 -0.00002 0.00002 -0.00000 0.00003 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00000 -0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 2.72978 2.58489 2.28873 2.71964 2.71305 2.55949 2.30281 2.68972 2.67855 2.85248 2.87143 2.49111 3.36431 2.05724 2.05718 2.05822 2.05787 2.05790 2.05819 3.42137 2.05739 2.06058 2.86197 2.06621 2.70913 2.05274 2.85216 6.11861 2.77926 1.91562 1.92360 2.06768 2.06276 2.85161 2.06126 2.06204 2.62928 2.63335 2.62602 2.04871 2.62176 2.04953 2.62326 2.04585 2.62704 2.04543 2.04517 2.01083 2.24752 2.02411 2.07015 2.12601 2.07214 2.04426 2.19816 2.03852 1.90870 1.85769 1.93028 1.86052 1.93700 1.96639 2.06152 2.08559 2.00821 2.02193 2.09365 1.91383 1.91252 1.90944 1.90606 1.91086 1.91109 1.90545 1.90695 1.94221 1.90253 1.90311 1.90320 1.81965 1.90682 1.95213 1.88539 1.95422 1.94067 1.88122 1.89594 1.93877 1.81538 1.97414 1.95242 2.23721 1.97095 1.97151 1.89490 1.88551 1.90475 1.96875 1.87717 1.90682 1.91838 2.12812 1.77423 1.33234 1.92414 1.93022 1.91475 1.91959 1.88696 1.88730 2.10113 2.10639 2.07565 2.10498 2.08418 2.09396 2.10493 2.09005 2.08820 2.09609 2.08995 2.09711 2.09627 2.09102 2.09589 2.08840 2.09799 2.09679 0.29366 -3.03489 -2.80508 0.14956 0.30095 -2.87780 -0.29195 2.77503 3.03074 -0.18546 0.02074 2.58715 2.97518 -0.74160 -0.30442 2.90483 0.84913 2.85269 -1.28915 -0.85387 -2.85562 1.28038 1.07508 -3.11620 -1.02082 3.11110 -1.08017 1.01520 -1.04338 1.04853 -3.13928 -3.12192 -1.04275 1.05981 1.03961 3.11878 -1.06185 -1.04528 1.03389 3.13645 -3.05934 0.68276 -3.06339 -0.52680 2.82202 -1.44926 0.70701 -1.03384 1.09287 -3.10999 -3.06902 -0.94231 1.13801 1.10322 -3.05326 -0.97293 0.23669 -1.72013 2.40847 1.21031 -3.06219 -0.94003 -1.01389 3.13631 1.07914 1.10431 -1.02867 -3.08585 -3.13578 1.01442 -1.04275 -0.45184 -1.89612 0.13995 2.27758 2.22826 -2.01885 0.11878 -0.90944 1.13192 -3.07702 2.20409 -0.94135 0.10681 -3.03863 -1.94912 1.18862 3.13924 -0.01367 0.00143 3.13170 3.13842 -0.00067 -0.00696 3.13713 0.00519 3.13738 -3.12502 0.00717 0.00589 -3.13786 -3.13820 0.00124 -0.00630 3.13398 -3.13845 0.00183 0.00080 -3.13948 -3.13863 0.00427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.001472 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.904505e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 20 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 29 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4445 1.3679 1.2111 1.4392 1.4357 1.3544 1.2186 1.4233 1.4174 1.5095 1.5195 1.3182 1.7803 1.0886 1.0886 1.0892 1.089 1.089 1.0891 1.8105 1.0887 1.0904 1.5145 1.0934 1.4336 1.0863 1.5093 3.2374 1.4707 1.0137 1.0179 1.0942 1.0916 1.509 1.0908 1.0912 1.3914 1.3935 1.3896 1.0841 1.3874 1.0846 1.3882 1.0826 1.3902 1.0824 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 19 22 22 26 21 21 21 23 23 29 9 9 20 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 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 20 21 21 21 22 22 22 22 22 22 24 25 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 29 26 30 30 23 29 35 29 35 35 19 18 22 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.2124 128.7738 115.9724 118.6104 121.8116 118.7252 117.1276 125.9453 116.7983 109.3596 106.438 110.5972 106.6001 110.9822 112.6661 118.1162 119.4954 115.0617 115.848 119.9564 109.6541 109.5793 109.4029 109.2094 109.4843 109.4972 109.174 109.2602 111.2808 109.007 109.0402 109.0452 104.2588 109.2528 111.8484 108.0249 111.9687 111.1923 107.7861 108.6287 111.0847 104.014 113.1092 111.8653 128.1875 112.9277 112.9587 108.5699 108.0318 109.133 112.7998 107.5533 109.2526 109.9182 121.931 101.6549 76.3502 110.2448 110.5929 109.7074 109.9838 108.1154 108.1346 120.3857 120.6873 118.9266 120.6065 119.415 119.9753 120.6034 119.7509 119.6456 120.0972 119.7452 120.1555 120.1075 119.8067 120.0857 119.657 120.2057 120.1372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 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 25 2 24 27 31 32 25 25 25 27 27 27 31 31 31 24 28 32 20 28 32 20 20 20 24 24 24 28 28 28 19 26 26 26 30 30 30 21 23 35 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 24 24 25 25 25 25 25 32 32 32 32 32 32 32 32 32 20 20 20 24 24 24 32 32 32 32 32 32 32 32 32 29 22 22 22 22 22 22 29 29 29 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 4 4 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 19 18 18 9 9 9 19 33 34 19 33 34 19 33 34 29 29 29 9 9 9 18 33 34 18 33 34 18 33 34 22 23 29 35 23 29 35 20 20 20 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 16.8254 -173.886 -160.7177 8.5709 17.245 -164.8855 -16.7286 158.9962 173.6475 -10.6277 1.1889 148.2297 170.4655 -42.4937 -17.4419 166.4351 48.6529 163.4484 -73.8611 -48.9259 -163.6171 73.3577 61.5961 -178.5463 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 330.2505999999999 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5.055489 5.333466 5.816824 4.054352 6.942090 7.532601 7.164752 7.423679 9.318257 8.789019 8.484589 6.107886 5.385404 5.836527 7.699811 8.032196 6.868583 10.163300 9.333388 5.849601 5.650654 9.127041 9.779795 10.211703 10.630397 3.876404 3.388742 3.387826 2.147090 4.283691 2.148166 4.280163 1.082256 2.476514 2.476146 0.000000 0.3331804 0.2061625 0.1662865 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.40D-01 1.45D-01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 3.29D-02 3.31D-02. 132 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 1.01D-03 3.75D-03. 132 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 1.74D-05 3.31D-04. 132 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 1.79D-07 3.06D-05. 132 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 1.27D-09 3.02D-06. 118 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 7.50D-12 1.58D-07. 29 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 3.24D-14 1.18D-08. 3 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 5.09D-16 1.52D-09. 3 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 3.28D-15 4.43D-09. 3 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 3.72D-15 3.87D-09. 3 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 2.51D-15 4.10D-09. 3 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 4.04D-15 5.29D-09. 3 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 3.33D-15 3.40D-09. 3 vectors produced by pass 14 Test12= 7.28D-14 1.00D-09 XBig12= 9.39D-15 5.75D-09. 2 vectors produced by pass 15 Test12= 7.28D-14 1.00D-09 XBig12= 1.21D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 962 with 138 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 43 44 45 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 6 1 8 16 1 1 1 1 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 0.066414271 0.062991353 0.008081374 0.011339237 -0.029894981 -0.032285551 -0.049089649 -0.060922435 0.011828911 -0.012358876 0.010322999 -0.015019660 0.003021318 0.014275391 0.041844797 -0.013828422 -0.002564373 0.040188511 -0.021723670 -0.031264299 -0.078119405 0.030483439 0.022860103 -0.051563464 -0.020747743 0.053030355 0.011704379 0.008605105 -0.004957183 0.029415806 -0.011570932 -0.004469187 -0.002372651 0.002071760 0.011885295 -0.003624586 0.009804649 -0.008606344 -0.005051682 0.013227498 -0.011725306 -0.007223885 0.002257717 0.011639789 -0.005354932 -0.011515932 -0.004758310 -0.003924441 -0.005314581 0.005426238 0.010511621 0.025490220 0.021367555 0.002326790 -0.043526413 -0.000837211 0.006230324 0.004547277 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AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;35;36;37;38;40;42;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3298,.4842,-.124;.2175,.0876,.7079;-.4307,-1.1688,.4389;.3312,-.9183,-1.8048;-.1989,-1.7373,-.7684;1.4422,-.1919,-1.3078;2.1936,1.3021,.1038;-1.1113,-1.8052,1.2242;-.1107,.7883,1.9172;.8662,-1.8566,-2.8593;.0542,-2.4643,-3.2547;1.3096,-1.2802,-3.6694;1.6225,-2.504,-2.4174;-.7358,.0201,-2.343;-.3117,.6207,-3.1464;-1.564,-.5664,-2.7379;-1.1093,.6826,-1.5634;-1.8261,1.893,3.8111;.5269,2.5669,3.4079;.8649,1.9276,4.228;.5709,-.5675,3.3327;2.0036,-.7957,3.0917;2.3974,.0682,2.5479;.6593,1.8231,2.1895;-1.8379,.828,2.3471;.3599,-.3737,4.3051;-2.86,2.218,3.9147;1.2311,3.3862,3.2938;2.524,-.8466,4.0499;-.0123,-1.3421,3.0226;-1.5705,1.2966,4.6875;-.878,3.0628,3.6495;-1.1947,3.7022,2.8245;-.8741,3.6621,4.5614;2.2702,-2.049,2.2947;3.0353,-1.9955,1.1339;1.7597,-3.2776,2.7095;3.2858,-3.1473,.3978;3.4286,-1.0424,.7989;2.0026,-4.4282,1.9733;1.165,-3.3354,3.6146;2.7669,-4.3658,.8138;3.8797,-3.0889,-.5055;1.5969,-5.3751,2.3055;2.955,-5.2627,.2381; Gaussian 16 GINC-C310-020 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 0 0 0 330.2505999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;35;36;37;38;40;42;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3298,.4842,-.124;.2175,.0876,.7079;-.4307,-1.1688,.4389;.3312,-.9183,-1.8048;-.1989,-1.7373,-.7684;1.4422,-.1919,-1.3078;2.1936,1.3021,.1038;-1.1113,-1.8052,1.2242;-.1107,.7883,1.9172;.8662,-1.8566,-2.8593;.0542,-2.4643,-3.2547;1.3096,-1.2802,-3.6694;1.6225,-2.504,-2.4174;-.7358,.0201,-2.343;-.3117,.6207,-3.1464;-1.564,-.5664,-2.7379;-1.1093,.6826,-1.5634;-1.8261,1.893,3.8111;.5269,2.5669,3.4079;.8649,1.9276,4.228;.5709,-.5675,3.3327;2.0036,-.7957,3.0917;2.3974,.0682,2.5479;.6593,1.8231,2.1895;-1.8379,.828,2.3471;.3599,-.3737,4.3051;-2.86,2.218,3.9147;1.2311,3.3862,3.2938;2.524,-.8466,4.0499;-.0123,-1.3421,3.0226;-1.5705,1.2966,4.6875;-.878,3.0628,3.6495;-1.1947,3.7022,2.8245;-.8741,3.6621,4.5614;2.2702,-2.049,2.2947;3.0353,-1.9955,1.1339;1.7597,-3.2776,2.7095;3.2858,-3.1473,.3978;3.4286,-1.0424,.7989;2.0026,-4.4282,1.9733;1.165,-3.3354,3.6146;2.7669,-4.3658,.8138;3.8797,-3.0889,-.5055;1.5969,-5.3751,2.3055;2.955,-5.2627,.2381; 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 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 20 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 29 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4445 1.3679 1.2111 1.4392 1.4357 1.3544 1.2186 1.4233 1.4174 1.5095 1.5195 1.3182 1.7803 1.0886 1.0886 1.0892 1.089 1.089 1.0891 1.8105 1.0887 1.0904 1.5145 1.0934 1.4336 1.0863 1.5093 3.2374 1.4707 1.0137 1.0179 1.0942 1.0916 1.509 1.0908 1.0912 1.3914 1.3935 1.3896 1.0841 1.3874 1.0846 1.3882 1.0826 1.3902 1.0824 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A78 A79 A80 A81 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 19 22 22 26 21 21 21 23 23 29 9 9 20 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 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 20 21 21 21 22 22 22 22 22 22 24 25 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 29 26 30 30 23 29 35 29 35 35 19 18 22 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.2124 128.7738 115.9724 118.6104 121.8116 118.7252 117.1276 125.9453 116.7983 109.3596 106.438 110.5972 106.6001 110.9822 112.6661 118.1162 119.4954 115.0617 115.848 119.9564 109.6541 109.5793 109.4029 109.2094 109.4843 109.4972 109.174 109.2602 111.2808 109.007 109.0402 109.0452 104.2588 109.2528 111.8484 108.0249 111.9687 111.1923 107.7861 108.6287 111.0847 104.014 113.1092 111.8653 128.1875 112.9277 112.9587 108.5699 108.0318 109.133 112.7998 107.5533 109.2526 109.9182 121.931 101.6549 76.3502 110.2448 110.5929 109.7074 109.9838 108.1154 108.1346 120.3857 120.6873 118.9266 120.6065 119.415 119.9753 120.6034 119.7509 119.6456 120.0972 119.7452 120.1555 120.1075 119.8067 120.0857 119.657 120.2057 120.1372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D108 D109 D110 D111 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 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 25 2 24 27 31 32 25 25 25 27 27 27 31 31 31 24 28 32 20 28 32 20 20 20 24 24 24 28 28 28 19 26 26 26 30 30 30 21 23 35 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 24 24 25 25 25 25 25 32 32 32 32 32 32 32 32 32 20 20 20 24 24 24 32 32 32 32 32 32 32 32 32 29 22 22 22 22 22 22 29 29 29 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 4 4 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 19 18 18 9 9 9 19 33 34 19 33 34 19 33 34 29 29 29 9 9 9 18 33 34 18 33 34 18 33 34 22 23 29 35 23 29 35 20 20 20 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 16.8254 -173.886 -160.7177 8.5709 17.245 -164.8855 -16.7286 158.9962 173.6475 -10.6277 1.1889 148.2297 170.4655 -42.4937 -17.4419 166.4351 48.6529 163.4484 -73.8611 -48.9259 -163.6171 73.3577 61.5961 -178.5463 -58.4901 178.2505 -61.8919 58.1643 -59.7832 60.0745 -179.8694 -178.8787 -59.7511 60.7165 59.5599 178.6875 -60.8449 -59.8955 59.2321 179.6996 -175.2838 39.126 -175.5213 -30.1886 161.6924 -83.0341 40.5105 -59.2351 62.615 -178.1908 -175.8428 -53.9927 65.2014 63.2091 -174.9408 -55.7467 13.5642 -98.5537 137.9977 69.3428 -175.4542 -53.8638 -58.0908 179.6992 61.8314 63.2732 -58.9368 -176.8046 -179.6659 58.1241 -59.7437 -25.8935 -108.6583 7.9988 130.4781 127.6508 -115.6921 6.7871 -52.1045 64.8566 -176.2972 126.2705 -53.9438 6.1057 -174.1087 -111.6914 68.0942 179.8728 -0.7751 0.0834 179.4355 179.8117 -0.0435 -0.3996 179.7453 0.2962 179.7589 -179.0523 0.4104 0.3369 -179.7861 -179.8078 0.0692 -0.3607 179.5642 -179.8212 0.1037 0.0466 -179.8784 -179.8301 0.2449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.10669 0.00085 0.00219 0.00248 0.00266 0.00328 0.00477 0.00592 0.00681 0.00924 0.01203 0.01467 0.01655 0.01781 0.01789 0.01831 0.01996 0.02220 0.02475 0.02502 0.02649 0.02762 0.02948 0.03003 0.03276 0.03567 0.03822 0.04130 0.04233 0.04283 0.04313 0.04369 0.04541 0.04552 0.04702 0.04868 0.05558 0.05753 0.05826 0.06198 0.06598 0.07004 0.07496 0.07623 0.08236 0.08255 0.09384 0.09964 0.10110 0.10682 0.10774 0.11286 0.11849 0.11864 0.12200 0.12401 0.12682 0.12794 0.14074 0.14241 0.14567 0.14934 0.15057 0.15770 0.16026 0.16345 0.16934 0.18012 0.18488 0.19105 0.19260 0.19651 0.19879 0.20299 0.20407 0.20639 0.21013 0.21709 0.21760 0.24220 0.26251 0.27428 0.27604 0.28605 0.29195 0.29734 0.29873 0.30424 0.31304 0.31518 0.32458 0.32876 0.33716 0.34068 0.34182 0.34590 0.34721 0.34777 0.34798 0.34976 0.34985 0.35023 0.35330 0.35386 0.35759 0.35921 0.36093 0.36363 0.36414 0.36623 0.36654 0.37410 0.38880 0.40723 0.42250 0.42772 0.43260 0.44405 0.45505 0.48053 0.48136 0.49580 0.52277 0.59183 0.80653 0.84586 0.85016 1.34504 2.08201 D43 D41 A45 D14 D12 1 -0.33042 0.32525 0.30647 0.26895 0.26850 R5 A57 D72 R28 D11 Angle between quadratic step and forces= 85.94 degrees. 1 2 0.00033531 0.00000006 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A78 A79 A80 A81 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 D108 D109 D110 D111 2.72978 2.58487 2.28872 2.71964 2.71306 2.55947 2.30281 2.68972 2.67855 2.85248 2.87143 2.49113 3.36432 2.05724 2.05718 2.05822 2.05787 2.05790 2.05819 3.42137 2.05739 2.06057 2.86198 2.06621 2.70913 2.05274 2.85217 6.11771 2.77926 1.91562 1.92361 2.06768 2.06275 2.85160 2.06126 2.06204 2.62928 2.63335 2.62602 2.04871 2.62176 2.04953 2.62327 2.04585 2.62705 2.04543 2.04517 2.01084 2.24753 2.02410 2.07014 2.12601 2.07215 2.04426 2.19816 2.03851 1.90868 1.85769 1.93029 1.86052 1.93700 1.96639 2.06152 2.08559 2.00821 2.02193 2.09363 1.91382 1.91252 1.90944 1.90606 1.91086 1.91109 1.90545 1.90695 1.94222 1.90253 1.90311 1.90320 1.81966 1.90682 1.95212 1.88539 1.95422 1.94067 1.88122 1.89593 1.93879 1.81539 1.97413 1.95242 2.23729 1.97096 1.97150 1.89490 1.88551 1.90473 1.96873 1.87716 1.90682 1.91843 2.12810 1.77421 1.33256 1.92414 1.93021 1.91476 1.91958 1.88697 1.88730 2.10113 2.10639 2.07566 2.10498 2.08419 2.09396 2.10493 2.09005 2.08821 2.09609 2.08995 2.09711 2.09627 2.09102 2.09589 2.08841 2.09799 2.09679 0.29366 -3.03488 -2.80505 0.14959 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0.000000 5.983283 6.028368 5.316332 5.470962 4.836143 5.512846 6.610176 5.427847 6.988087 5.055489 5.333466 5.816824 4.054352 6.942090 7.532601 7.164752 7.423679 9.318257 8.789019 8.484589 6.107886 5.385404 5.836527 7.699811 8.032196 6.868583 10.163300 9.333388 5.849601 5.650654 9.127041 9.779795 10.211703 10.630397 3.876404 3.388742 3.387826 2.147090 4.283691 2.148166 4.280163 1.082256 2.476514 2.476146 0.000000 0.3331804 0.2061625 0.1662865 1 -1489.51155449 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.47D+02 3.90D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 1.27D+01 3.70D-01. 135 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 2.67D-01 4.62D-02. 135 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 3.72D-03 6.01D-03. 135 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 3.40D-05 6.02D-04. 135 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 3.25D-07 4.24D-05. 115 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 1.84D-09 2.81D-06. 25 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 8.28D-12 1.94D-07. 3 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 3.54D-14 1.43D-08. 3 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 1.59D-14 8.28D-09. 3 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 9.67D-15 5.34D-09. 3 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 7.28D-14 1.57D-08. 3 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 7.39D-15 4.22D-09. 3 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 7.28D-15 5.32D-09. 3 vectors produced by pass 14 Test12= 7.28D-14 1.00D-09 XBig12= 7.38D-15 5.33D-09. 3 vectors produced by pass 15 Test12= 7.28D-14 1.00D-09 XBig12= 3.27D-15 3.07D-09. 2 vectors produced by pass 16 Test12= 7.28D-14 1.00D-09 XBig12= 6.78D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 6.03D-15 Solved reduced A of dimension 976 with 138 vectors. Isotropic polarizability for W= 0.000000 322.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.41405 4.41512 4.44625 4.45738 4.46553 4.47257 4.49182 4.50822 4.51261 4.52958 4.54002 4.56353 4.56809 4.59347 4.61357 4.62014 4.63948 4.65039 4.67364 4.68833 4.69128 4.72543 4.75821 4.78940 4.81458 4.82249 4.82418 4.83869 4.84699 4.86609 4.87464 4.88316 4.89969 4.94872 4.96208 4.99846 5.02706 5.04023 5.06995 5.12079 5.14075 5.17271 5.18478 5.19634 5.21559 5.22112 5.23393 5.27864 5.28513 5.29109 5.29788 5.33069 5.33696 5.35411 5.35956 5.39118 5.40294 5.45935 5.46626 5.49232 5.52171 5.57319 5.59955 5.61059 5.62647 5.63469 5.73643 5.75227 5.83136 5.86861 5.87777 5.90752 5.92497 5.97147 5.98083 5.99768 6.05538 6.10157 6.20033 6.23787 6.26229 6.28363 6.33383 6.36650 6.38299 6.41388 6.42127 6.46230 6.57675 6.59143 6.65825 6.70711 6.75150 6.76761 6.78882 6.80263 6.84966 6.87737 6.88050 6.90545 6.95281 7.00720 7.01266 7.08238 7.09264 7.14155 7.19041 7.23319 7.29550 7.32522 7.38016 7.43117 7.48048 9.06411 9.42320 9.61550 19.94882 22.32394 22.43666 22.50297 22.56402 22.57671 22.64495 22.67037 22.74202 22.79774 22.85968 22.88761 22.94592 22.96774 23.05743 23.34480 23.39113 23.74457 32.34821 44.18956 44.27270 44.57022 44.63244 44.63746 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 43 44 45 C C C C O O O O C C H H H C H H H C C H N C H O S H H H H H H C H H C C C C H C H C H H H 0.262981 -0.295759 0.331407 0.210465 -0.252346 -0.253294 -0.390626 -0.432480 0.270985 -0.402448 0.162048 0.162229 0.156010 -0.445631 0.170451 0.169758 0.174656 -0.328480 -0.206299 0.186462 -0.522417 -0.293038 0.214323 -0.199579 0.026248 0.290219 0.193882 0.173425 0.187900 0.294963 0.191211 -0.228990 0.172131 0.167869 0.149279 -0.205425 -0.219362 -0.195423 0.193535 -0.155422 0.180359 -0.167082 0.170798 0.164579 0.165926 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 22 24 25 32 35 36 37 38 40 42 C C C C O O O O C C C C C N C O S C C C C C C C 0.262981 -0.295759 0.331407 0.210465 -0.252346 -0.253294 -0.390626 -0.432480 0.270985 0.077840 0.069233 0.056613 0.153588 0.062765 0.109185 -0.199579 0.026248 0.111010 0.149279 -0.011889 -0.039004 -0.024625 0.009158 -0.001156 0.00000 291.992 -2.258 336.636 -36.415 34.444 339.101 278.511 16.769 308.832 -31.853 16.298 307.799 -309.8332 -8.2008 -4.3740 -0.0011 0.0001 0.0019 5.9331 16.3591 39.2187 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -309.8298 16.1801 39.1245 49.8811 53.3073 70.6276 75.1523 97.7666 109.4448 126.4520 145.5377 154.2070 185.4021 195.6290 215.6714 232.4265 250.2544 258.1999 298.9572 301.1878 317.2313 325.6375 348.7886 369.1570 388.0502 396.3934 409.9670 422.2392 434.3678 476.2942 496.9777 518.6473 527.4390 539.2188 564.4175 591.0508 625.0187 632.5309 638.6979 661.3723 666.8154 701.8931 727.6179 758.4852 767.4328 816.7547 821.0365 856.8872 865.7728 887.3496 895.0812 919.8815 936.8692 950.2567 957.8211 965.3634 976.3962 1017.8485 1020.1249 1021.7417 1024.4212 1030.7477 1038.1063 1053.3786 1059.3342 1066.2309 1071.5777 1076.9162 1101.0868 1120.0668 1171.9887 1183.6392 1185.8040 1202.9973 1209.0875 1216.4144 1237.9798 1244.4821 1250.2514 1277.6963 1293.0494 1310.8910 1314.7472 1328.7485 1344.1880 1352.9888 1360.6650 1393.8317 1398.5952 1409.3430 1417.1646 1420.9968 1444.6056 1466.6237 1470.9150 1473.7954 1479.1642 1487.2728 1495.1502 1496.1605 1500.8484 1515.1598 1543.2621 1635.4397 1655.6507 1676.9163 1707.4607 1771.8513 3061.8954 3072.5120 3080.8779 3084.6729 3085.4744 3090.2331 3104.9403 3135.0823 3150.4653 3164.7716 3165.4225 3168.9384 3169.4282 3173.4750 3189.7897 3196.0532 3208.4721 3216.2598 3227.9904 3478.2224 3586.1341 4.9664 4.7296 5.2425 4.5948 6.2196 3.6525 4.6420 6.4062 5.4527 3.4703 4.9797 6.2455 5.0014 4.3152 1.0284 2.9509 5.3385 1.2557 2.7131 2.4533 2.9225 5.5912 2.8434 2.6661 3.7483 3.1258 4.5935 2.9494 5.6374 3.2493 3.7623 8.2469 6.6976 4.6432 2.0227 2.8071 3.0488 6.0585 4.7617 4.9160 5.1837 4.9271 1.9219 11.1154 1.8119 3.2485 9.4248 3.1723 1.5251 1.2760 2.8544 2.9948 1.3582 1.4905 2.6601 1.4242 2.5884 2.3015 1.6363 1.3936 2.2187 2.4337 1.3286 2.7745 2.4081 3.8519 2.1267 1.6881 2.5619 1.5208 1.1458 2.6882 1.5797 1.1186 1.4003 2.4213 2.1419 2.1885 3.2212 1.4437 2.7586 1.2426 1.7137 2.6843 2.3541 5.4516 1.3075 1.6277 4.1080 1.4297 1.4742 1.4145 1.5889 1.0888 1.0422 1.0647 1.1348 1.0825 1.5568 1.0903 1.3343 1.1236 2.3697 1.1250 5.8455 5.9876 9.2691 12.7467 1.0610 1.0692 1.0345 1.0351 1.0606 1.0612 1.1037 1.1033 1.1054 1.1038 1.1038 1.0987 1.1042 1.1036 1.0887 1.0886 1.0896 1.0941 1.0983 1.0564 1.0909 0.2809 0.0007 0.0047 0.0067 0.0104 0.0107 0.0154 0.0361 0.0385 0.0327 0.0621 0.0875 0.1013 0.0973 0.0282 0.0939 0.1970 0.0493 0.1429 0.1311 0.1733 0.3493 0.2038 0.2141 0.3326 0.2894 0.4549 0.3098 0.6267 0.4343 0.5475 1.3070 1.0978 0.7954 0.3796 0.5778 0.7017 1.4282 1.1445 1.2669 1.3580 1.4302 0.5995 3.7676 0.6287 1.2768 3.7432 1.3724 0.6735 0.5920 1.3474 1.4931 0.7024 0.7930 1.4379 0.7820 1.4539 1.4049 1.0033 0.8571 1.3718 1.5234 0.8436 1.8138 1.5922 2.5801 1.4388 1.1535 1.8300 1.1241 0.9273 2.2189 1.3088 0.9538 1.2061 2.1109 1.9341 1.9970 2.9666 1.3886 2.7175 1.2581 1.7453 2.7924 2.5060 5.8798 1.4263 1.8631 4.7344 1.6731 1.7444 1.6828 1.9536 1.3799 1.3285 1.3625 1.4629 1.4108 2.0505 1.4379 1.7708 1.5197 3.3252 1.7728 9.4408 9.9203 15.9217 23.5777 5.8604 5.9468 5.7855 5.8028 5.9491 5.9707 6.2691 6.3893 6.4643 6.5138 6.5163 6.5008 6.5353 6.5483 6.5267 6.5514 6.6087 6.6680 6.7425 7.5300 8.2655 362.1321 0.3287 0.5192 7.6890 7.8029 0.4165 0.3872 5.1188 0.2610 1.2889 6.2219 11.9969 0.1619 3.5068 0.1457 26.8191 22.9215 4.6339 0.6679 1.2457 1.0218 17.9460 5.3166 24.3430 1.0058 4.8997 1.0432 0.8050 21.1801 5.9863 11.1514 19.9100 8.3620 56.2627 10.4892 7.5902 41.0564 3.6802 81.9291 5.1757 11.3364 2.3653 76.6919 44.3328 63.8160 3.3119 124.9731 101.4156 27.4891 8.1939 102.6980 0.7468 43.4848 1.0775 61.5401 107.9503 36.3105 66.2486 4.8562 1.3337 57.4979 123.1415 7.5969 36.0361 15.8654 34.6013 1.4609 21.5031 63.5781 3.8049 0.0532 310.4332 111.0762 0.5414 10.7133 11.6222 85.4289 1.8007 352.8489 10.4667 222.5897 132.1310 195.0907 15.5550 162.9308 128.4372 1.2725 42.6604 1325.0442 46.9245 69.1003 307.5463 145.6076 13.0618 0.0637 9.0134 17.7704 4.8057 3.3060 0.5947 35.4625 32.8340 13.6176 237.3589 0.2857 9.5571 1500.1841 267.2923 26.5398 28.3149 7.9176 7.8661 18.5538 15.9518 7.3395 13.2895 7.0526 8.5044 11.1567 18.1632 15.3341 16.3961 7.9010 1.5019 1.8270 21.2720 14.0957 52.3071 68.9114 0.02 0.00 -0.02 -0.03 0.05 -0.01 -0.04 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.15 0.25 -0.27 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 -0.06 -0.08 0.11 -0.19 0.33 0.04 -0.03 0.04 -0.10 -0.03 -0.07 -0.02 0.03 -0.05 -0.00 0.01 -0.01 0.24 -0.54 0.42 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.28 0.03 -0.08 0.10 -0.09 0.13 0.04 -0.04 -0.04 -0.01 -0.00 0.00 -0.02 0.02 0.02 0.00 -0.02 0.01 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 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