Gaussian 16 GINC-C314-033 MDIXON21 Title Card Required ES64L-G16RevC.01 15-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 258.1864 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;28;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;29;30;31;32;33/rA:33nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4323,.5043,-.9042;-.1822,-.0501,-.4375;.7904,-.2653,-1.3718;-.8038,-.2515,-3.0901;.5683,-.1707,-2.6722;-1.5959,.5734,-2.2512;-2.3088,.9708,-.21;2.0469,-.5497,-1.1294;.1335,-.1133,1.033;-.8606,.3375,-4.4753;-.215,-.2373,-5.1399;-1.8875,.2968,-4.8445;-.5249,1.3763,-4.4453;-1.2737,-1.692,-3.0301;-2.3373,-1.7197,-3.2986;-.7039,-2.2904,-3.7487;-1.1462,-2.1122,-2.0273;1.3883,1.0129,3.1876;1.3634,-1.4197,2.6074;.8819,-2.3836,2.7868;-.9839,-.4958,1.8322;-.74,-.3156,3.2733;-1.2287,-1.1198,3.8171;1.1689,-1.0641,1.2266;.8415,1.5551,1.5266;-1.8163,-.0041,1.5215;1.0561,1.76,3.908;.7696,-.3467,3.5049;.9869,-.6008,4.5429;2.4386,-1.52,2.7548;2.4759,.9576,3.2082;-1.1399,.633,3.6317;2.1405,-.716,-.1653; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-2601797.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 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 19 21 21 22 22 22 28 2 6 7 3 9 5 8 5 6 10 14 33 21 24 25 11 12 13 15 16 17 25 27 28 31 20 24 28 30 22 26 23 28 32 29 1.4449 1.3587 1.2115 1.3658 1.5053 1.3226 1.3109 1.4366 1.4183 1.5063 1.5163 0.9828 1.4261 1.419 1.8784 1.0904 1.0921 1.0921 1.0973 1.0951 1.0947 1.8308 1.0898 1.5271 1.0891 1.0923 1.4391 1.5197 1.0898 1.4726 1.0155 1.0869 1.5276 1.09 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 21 21 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 28 20 20 20 24 24 28 9 9 22 21 21 21 23 23 28 9 9 18 18 18 19 19 22 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 22 22 22 22 22 22 24 25 28 28 28 28 28 28 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 33 21 24 25 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 28 31 28 31 31 24 28 30 28 30 30 22 26 26 23 28 32 28 32 32 19 18 19 22 29 22 29 29 116.3548 126.0582 117.4723 117.1058 120.8706 120.8139 122.8 126.1808 110.9949 109.1859 106.3484 109.7502 107.1838 110.8554 113.3407 116.2562 119.3117 108.0189 113.2262 108.3293 107.366 108.3936 112.7225 106.516 109.3955 109.3759 109.5803 109.3299 109.6437 109.5014 108.3432 109.3844 111.3944 109.2655 109.1105 109.311 107.7988 109.3383 109.2953 110.458 109.0706 110.8193 108.4309 110.7183 109.3564 109.8363 106.6135 111.7496 112.6961 109.9361 112.0782 108.9381 108.0294 111.5627 110.6973 108.3279 109.2957 113.2751 95.0449 110.3407 110.5343 108.9318 108.1213 108.6493 110.2401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 2 24 24 25 25 2 21 25 2 21 24 27 28 31 25 25 25 27 27 27 31 31 31 20 28 30 20 20 20 24 24 24 30 30 30 9 9 9 26 26 26 21 21 21 23 23 23 32 32 32 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 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 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 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 24 24 24 28 28 28 28 28 28 28 28 28 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 3 9 3 9 4 4 5 8 5 8 21 24 25 21 24 25 4 4 33 33 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 26 22 26 22 26 19 19 19 18 18 18 9 9 9 19 22 29 19 22 29 19 22 29 9 9 9 18 22 29 18 22 29 18 22 29 23 28 32 23 28 32 18 19 29 18 19 29 18 19 29 9.5025 177.0348 -166.4847 1.0476 20.3431 -163.3127 -9.8822 168.1615 -177.422 0.6216 40.8869 161.1448 -84.1857 -152.0433 -31.7854 82.8841 -19.1859 162.5054 8.4665 -173.2948 45.7064 161.0511 -75.9914 -47.0184 -161.8252 74.0085 60.0412 179.7642 -60.1905 176.7333 -63.5437 56.5015 -60.6308 59.0922 179.1374 176.8545 -64.1229 56.8319 56.1614 175.184 -63.8612 -64.4173 54.6053 175.5601 -169.4094 -43.6002 70.3693 -163.8216 -47.2796 78.5295 -167.6267 -44.3988 77.1473 -169.5914 65.0336 -53.7165 -132.5105 -12.3974 109.0663 68.4435 -51.0998 -172.367 -173.0876 67.369 -53.8981 -52.0942 -171.6375 67.0953 101.056 -20.0511 -141.2974 -176.5512 -55.5575 64.0879 -56.8297 64.1639 -176.1906 61.28 -177.7264 -58.0809 -143.9977 -23.6907 96.4604 91.3582 -148.3348 -28.1837 81.2269 -39.6463 -158.2844 -159.5753 79.5515 -39.0866 -40.3375 -161.2108 80.1511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 33 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00223 0.00320 0.00551 0.00635 0.00816 0.00912 0.00994 0.01322 0.01407 0.01639 0.02720 0.03148 0.03243 0.04036 0.04088 0.04237 0.04281 0.04338 0.04410 0.04484 0.04515 0.04598 0.04674 0.04814 0.05025 0.05485 0.06501 0.07374 0.07718 0.07852 0.08105 0.08655 0.08810 0.09227 0.09880 0.10096 0.10307 0.10532 0.10922 0.11796 0.12516 0.12551 0.12907 0.13290 0.14181 0.14654 0.15131 0.16238 0.16778 0.18693 0.19228 0.19855 0.20476 0.21289 0.21412 0.22059 0.22419 0.24594 0.25855 0.26295 0.26669 0.27639 0.28248 0.28668 0.29114 0.30567 0.31575 0.32061 0.33459 0.33726 0.33795 0.33859 0.33934 0.34125 0.34302 0.34378 0.34521 0.34691 0.34800 0.35004 0.35359 0.35677 0.36543 0.37179 0.39896 0.42410 0.44119 0.47676 0.49183 0.60929 0.72543 0.84752 -1.88399435e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.73127 2.56807 2.28842 2.58278 2.84331 2.49893 2.47464 2.71801 2.68029 2.84648 2.86509 1.86058 2.70252 2.67902 3.55537 2.05673 2.05640 2.05673 2.05704 2.05686 2.05808 3.45894 2.05742 2.88528 2.05879 2.06306 2.72032 2.87324 2.05813 2.78503 1.91337 2.06000 2.89062 2.06832 2.06030 2.03246 2.19787 2.05092 2.04428 2.09945 2.12019 2.14238 2.20521 1.93514 1.90585 1.85577 1.91452 1.87127 1.93449 1.97907 2.03136 2.07884 1.88301 1.96983 1.89486 1.87612 1.88964 1.97040 1.85862 1.91135 1.90702 1.91475 1.90591 1.91310 1.91165 1.89838 1.90865 1.94368 1.90474 1.90143 1.90658 1.88271 1.90878 1.90817 1.92884 1.90065 1.93387 1.89253 1.93339 1.90846 1.91585 1.86082 1.95056 1.96385 1.90757 1.94989 1.89644 1.88685 1.94757 1.92821 1.89078 1.91421 1.97942 1.65898 1.92612 1.93234 1.90160 1.88573 1.89566 1.92209 0.15225 3.08729 -2.92047 0.01457 0.37106 -2.83340 -0.17053 2.93565 -3.10295 0.00323 0.77767 2.87266 -1.40645 -2.57961 -0.48462 1.51945 -0.32747 2.84465 0.12471 -3.04876 0.79347 2.80718 -1.32969 -0.82713 -2.83086 1.28391 1.06558 -3.13075 -1.03482 3.10257 -1.09377 1.00217 -1.03962 1.04723 -3.14002 -3.13377 -1.05511 1.05373 1.04351 3.12217 -1.05217 -1.06212 1.01654 3.12538 -2.95584 -0.77897 1.22937 -2.87695 -0.82384 1.35304 -2.92476 -0.78055 1.34296 -2.96612 1.13328 -0.93806 -2.31283 -0.21426 1.90600 1.19395 -0.89303 -3.00934 -3.01914 1.17707 -0.93924 -0.91071 -2.99768 1.16920 1.76832 -0.34595 -2.46168 -3.08527 -0.97032 1.11441 -0.99578 1.11917 -3.07929 1.06506 -3.10318 -1.01845 -2.50478 -0.41163 1.69477 1.62495 -2.56508 -0.45868 1.41722 -0.69386 -2.76180 -2.79289 1.37921 -0.68873 -0.70986 -2.82093 1.39431 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 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0.00740 0.00771 0.00772 0.00740 0.00764 0.00765 0.00733 0.00015 -0.00195 0.00014 -0.00197 0.00024 -0.00187 0.00061 -0.00021 -0.00011 -0.00051 0.00010 0.00028 -0.00049 -0.00025 -0.00024 0.00028 0.00027 0.00024 0.00050 0.00049 0.00045 0.00013 0.00012 0.00008 0.00003 -0.00005 0.00009 -0.00019 0.00015 -0.00020 -0.00015 0.00018 -0.00017 -0.00032 0.00001 -0.00034 0.00073 -0.00004 0.00103 0.00318 0.00241 0.00348 -0.00001 -0.00007 0.00019 -0.00086 -0.00092 -0.00066 -0.00063 -0.00069 -0.00043 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00005 -0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00008 0.00012 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00006 -0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00008 0.00002 -0.00006 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00005 0.00008 -0.00005 0.00004 -0.00004 -0.00004 0.00001 0.00004 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00004 -0.00002 -0.00000 -0.00001 0.00005 0.00003 -0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00011 0.00026 -0.00018 0.00019 -0.00008 -0.00001 0.00030 0.00030 -0.00005 -0.00004 0.00036 0.00039 0.00041 0.00074 0.00076 0.00078 -0.00029 -0.00030 -0.00023 -0.00023 0.00009 0.00007 0.00002 0.00009 0.00008 0.00012 -0.00015 -0.00015 -0.00019 -0.00015 -0.00015 -0.00019 -0.00013 -0.00013 -0.00017 -0.00042 -0.00050 -0.00053 -0.00046 -0.00054 -0.00057 -0.00043 -0.00051 -0.00054 0.00010 0.00018 0.00007 0.00014 0.00014 0.00021 0.00030 0.00029 0.00021 0.00014 0.00017 0.00021 -0.00031 -0.00032 -0.00033 0.00022 0.00026 0.00022 0.00019 0.00023 0.00019 0.00019 0.00023 0.00019 -0.00035 -0.00036 -0.00032 0.00019 0.00016 0.00019 0.00021 0.00018 0.00021 0.00015 0.00012 0.00015 -0.00024 -0.00024 -0.00025 -0.00032 -0.00033 -0.00033 0.00009 0.00015 0.00012 0.00007 0.00013 0.00010 0.00009 0.00015 0.00012 2.73128 2.56806 2.28841 2.58276 2.84330 2.49895 2.47466 2.71798 2.68030 2.84648 2.86512 1.86055 2.70255 2.67901 3.55542 2.05673 2.05641 2.05674 2.05707 2.05688 2.05809 3.45894 2.05742 2.88529 2.05880 2.06306 2.72031 2.87324 2.05813 2.78502 1.91337 2.06001 2.89063 2.06833 2.06029 2.03247 2.19783 2.05095 2.04430 2.09937 2.12031 2.14237 2.20525 1.93511 1.90586 1.85579 1.91452 1.87124 1.93455 1.97902 2.03135 2.07885 1.88302 1.96979 1.89489 1.87620 1.88966 1.97034 1.85859 1.91136 1.90699 1.91476 1.90591 1.91312 1.91163 1.89840 1.90859 1.94376 1.90469 1.90147 1.90654 1.88267 1.90879 1.90821 1.92885 1.90066 1.93384 1.89256 1.93340 1.90849 1.91581 1.86080 1.95056 1.96384 1.90762 1.94993 1.89644 1.88681 1.94758 1.92822 1.89079 1.91422 1.97941 1.65894 1.92606 1.93235 1.90162 1.88573 1.89568 1.92210 0.15214 3.08755 -2.92065 0.01476 0.37099 -2.83341 -0.17023 2.93595 -3.10300 0.00318 0.77804 2.87305 -1.40605 -2.57888 -0.48386 1.52023 -0.32776 2.84436 0.12448 -3.04899 0.79356 2.80725 -1.32967 -0.82704 -2.83078 1.28403 1.06543 -3.13091 -1.03501 3.10242 -1.09392 1.00198 -1.03975 1.04710 -3.14019 -3.13419 -1.05561 1.05320 1.04305 3.12163 -1.05275 -1.06255 1.01603 3.12484 -2.95574 -0.77879 1.22944 -2.87680 -0.82370 1.35324 -2.92446 -0.78026 1.34317 -2.96597 1.13346 -0.93786 -2.31314 -0.21457 1.90568 1.19417 -0.89276 -3.00911 -3.01895 1.17730 -0.93905 -0.91052 -2.99745 1.16939 1.76797 -0.34631 -2.46200 -3.08509 -0.97017 1.11459 -0.99558 1.11934 -3.07908 1.06521 -3.10306 -1.01830 -2.50502 -0.41187 1.69452 1.62464 -2.56540 -0.45901 1.41730 -0.69371 -2.76168 -2.79283 1.37935 -0.68863 -0.70977 -2.82078 1.39443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001261 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.044812e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 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 19 21 21 22 22 22 28 2 6 7 3 9 5 8 5 6 10 14 33 21 24 25 11 12 13 15 16 17 25 27 28 31 20 24 28 30 22 26 23 28 32 29 1.4453 1.359 1.211 1.3667 1.5046 1.3224 1.3095 1.4383 1.4183 1.5063 1.5161 0.9846 1.4301 1.4177 1.8814 1.0884 1.0882 1.0884 1.0885 1.0884 1.0891 1.8304 1.0887 1.5268 1.0895 1.0917 1.4395 1.5205 1.0891 1.4738 1.0125 1.0901 1.5296 1.0945 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 21 21 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 28 20 20 20 24 24 28 9 9 22 21 21 21 23 23 28 9 9 18 18 18 19 19 22 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 22 22 22 22 22 22 24 25 28 28 28 28 28 28 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 33 21 24 25 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 28 31 28 31 31 24 28 30 28 30 30 22 26 26 23 28 32 28 32 32 19 18 19 22 29 22 29 29 116.4513 125.9285 117.5091 117.1285 120.2894 121.478 122.7495 126.3492 110.8752 109.1973 106.3279 109.694 107.2159 110.8381 113.3923 116.3886 119.1087 107.8886 112.8631 108.5673 107.4937 108.2685 112.8954 106.4912 109.5123 109.2642 109.7072 109.2004 109.6123 109.5292 108.7691 109.3574 111.3649 109.1336 108.9441 109.2392 107.8711 109.3652 109.3299 110.5144 108.8991 110.8028 108.4339 110.7753 109.3468 109.7703 106.6171 111.7591 112.5205 109.2958 111.7207 108.658 108.1086 111.5874 110.4783 108.3338 109.676 113.4123 95.0527 110.3583 110.7152 108.9537 108.0446 108.6134 110.1274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 24 24 25 25 2 21 25 2 21 24 27 28 31 25 25 25 27 27 27 31 31 31 20 28 30 20 20 20 24 24 24 30 30 30 9 9 9 26 26 26 21 21 21 23 23 23 32 32 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 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 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 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 24 24 24 28 28 28 28 28 28 28 28 28 22 22 22 22 22 22 28 28 28 28 28 28 28 28 3 9 3 9 4 4 5 8 5 8 21 24 25 21 24 25 4 4 33 33 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 26 22 26 22 26 19 19 19 18 18 18 9 9 9 19 22 29 19 22 29 19 22 29 9 9 9 18 22 29 18 22 29 18 22 29 23 28 32 23 28 32 18 19 29 18 19 29 18 19 8.7234 176.8886 -167.3305 0.8347 21.2604 -162.3417 -9.7706 168.2003 -177.7859 0.185 44.5574 164.5914 -80.5838 -147.8008 -27.7669 87.058 -18.7624 162.9866 7.1453 -174.6811 45.4625 160.8395 -76.1857 -47.3909 -162.1963 73.5626 61.0533 -179.379 -59.2907 177.7639 -62.6683 57.42 -59.566 60.0018 -179.9099 -179.5518 -60.4535 60.3744 59.7888 178.8871 -60.285 -60.8549 58.2434 179.0713 -169.3571 -44.6314 70.4375 -164.8369 -47.2024 77.5232 -167.5766 -44.7224 76.9461 -169.9459 64.9323 -53.7469 -132.5155 -12.2759 109.206 68.4081 -51.1667 -172.4222 -172.9839 67.4413 -53.8142 -52.1796 -171.7544 66.9901 101.3175 -19.8213 -141.0437 -176.7731 -55.5954 63.8507 -57.0542 64.1235 -176.4304 61.0233 -177.799 -58.3529 -143.5134 -23.5845 97.1033 93.1031 -146.9681 -26.2803 81.2006 -39.7552 -158.2396 -160.0211 79.0231 -39.4613 -40.6718 -161.6276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.1864 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0.2543197 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 4.19D-14 1.00D-09 XBig12= 1.59D-01 1.05D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.19D-14 1.00D-09 XBig12= 4.76D-02 4.12D-02. 96 vectors produced by pass 2 Test12= 4.19D-14 1.00D-09 XBig12= 1.56D-03 4.53D-03. 96 vectors produced by pass 3 Test12= 4.19D-14 1.00D-09 XBig12= 2.01D-05 4.92D-04. 96 vectors produced by pass 4 Test12= 4.19D-14 1.00D-09 XBig12= 1.97D-07 3.76D-05. 96 vectors produced by pass 5 Test12= 4.19D-14 1.00D-09 XBig12= 1.39D-09 2.33D-06. 86 vectors produced by pass 6 Test12= 4.19D-14 1.00D-09 XBig12= 7.05D-12 1.88D-07. 25 vectors produced by pass 7 Test12= 4.19D-14 1.00D-09 XBig12= 3.03D-14 1.04D-08. 2 vectors produced by pass 8 Test12= 4.19D-14 1.00D-09 XBig12= 6.47D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 689 with 102 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 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 6 1 1 1 1 1 -0.000535066 0.000233273 0.000184321 0.000032223 0.000156166 0.000967198 0.000998577 -0.000496605 -0.000431899 -0.000431994 -0.000250263 -0.000261297 0.001188828 -0.000086140 0.000417745 -0.000340505 0.000382165 0.000440516 0.000523379 -0.000135592 -0.000510533 -0.001017565 0.000002025 -0.001559446 -0.000188085 0.000134683 -0.000904777 -0.000588378 0.001619412 -0.001322004 -0.001003331 0.000834974 0.000668151 0.002424184 -0.000005205 0.000850570 -0.000749923 -0.002301346 -0.000265044 -0.002802881 -0.002985965 -0.000869403 0.005508964 -0.000628221 0.001250167 -0.002315492 0.002226836 0.003046897 -0.000843295 0.001348193 -0.003475107 -0.000466964 0.000417226 0.000271027 0.000555373 -0.000735688 0.000096404 0.000238822 0.000257240 -0.000052117 -0.003742708 -0.000885564 0.000068104 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2.72431 2.72864 2.73616 2.74467 2.75623 2.76613 2.77101 2.77984 2.79802 2.80275 2.80758 2.82249 2.82881 2.84304 2.85584 2.85697 2.86922 2.88007 2.89701 2.89874 2.92662 2.92875 2.94351 2.96101 2.96359 2.97917 2.99257 2.99845 3.01499 3.02832 3.03933 3.04467 3.05659 3.07412 3.08298 3.08547 3.09921 3.11687 3.12339 3.13219 3.13737 3.14523 3.16554 3.16799 3.17755 3.18231 3.20208 3.20300 3.20983 3.22265 3.22676 3.24163 3.24796 3.25836 3.26150 3.27835 3.27970 3.28961 3.29848 3.30223 3.30866 3.32103 3.32898 3.33601 3.34407 3.35178 3.35343 3.35972 3.36893 3.37048 3.37309 3.38688 3.39375 3.40066 3.40741 3.40870 3.42473 3.44148 3.44728 3.45690 3.46067 3.46817 3.47939 3.48864 3.49783 3.50729 3.51366 3.52800 3.53977 3.54633 3.56096 3.57294 3.58735 3.59719 3.60883 3.62342 3.63700 3.64245 3.64849 3.66219 3.67109 3.68961 3.70642 3.71050 3.72680 3.74500 3.75853 3.77250 3.78525 3.80935 3.81815 3.82835 3.84789 3.86083 3.87003 3.88966 3.90929 3.95432 3.97435 3.98822 4.00245 4.02414 4.02633 4.04425 4.05445 4.06766 4.07545 4.09770 4.10139 4.11885 4.12710 4.14723 4.15308 4.18023 4.18929 4.20108 4.24677 4.25603 4.26768 4.30194 4.31552 4.32711 4.34924 4.36085 4.36891 4.38221 4.38871 4.40175 4.40805 4.44835 4.45563 4.48302 4.52781 4.55315 4.57221 4.61007 4.62717 4.65402 4.66156 4.67458 4.72609 4.74107 4.76517 4.79239 4.80821 4.80987 4.83554 4.84469 4.86721 4.87162 4.88687 4.93090 4.97340 5.02992 5.07644 5.13581 5.16002 5.20149 5.21849 5.22464 5.24585 5.26417 5.28674 5.33141 5.35754 5.36397 5.39077 5.41914 5.43272 5.45335 5.47664 5.51601 5.56038 5.57192 5.62233 5.67736 5.71234 5.77310 5.78427 5.79430 5.84487 5.86834 5.87943 5.88888 5.92221 5.96272 5.99144 6.02484 6.06880 6.13459 6.14791 6.17097 6.22686 6.23090 6.32376 6.37387 6.38645 6.40741 6.43083 6.56827 6.63599 6.64588 6.70723 6.72708 6.74582 6.79277 6.79776 6.81675 6.85222 6.87493 6.87864 6.93631 6.95090 6.99340 7.02407 7.06972 7.14056 7.24145 7.26822 7.29828 7.31934 7.35684 7.40064 7.46978 9.08052 9.51850 9.62645 19.66662 22.48134 22.48918 22.55301 22.59314 22.64116 22.76037 22.80208 22.86482 22.95961 23.35739 23.65105 32.62570 44.10449 44.13321 44.51191 44.55135 44.57700 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 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 C H H H H H 0.390013 -0.287072 0.416632 0.208677 -0.245265 -0.252863 -0.413936 -0.395052 0.265134 -0.399668 0.165399 0.166316 0.163907 -0.435411 0.177358 0.174690 0.177613 -0.303113 -0.145397 0.159796 -0.393865 -0.237763 0.161819 -0.389575 -0.123509 0.261329 0.182462 -0.117887 0.173200 0.163671 0.173407 0.169827 0.389127 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 207.910 -7.374 183.568 -5.214 3.597 213.053 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5584 -4.1905 2.2469 5.3995 -119.0389 -116.7057 -77.2060 4.1865 11.8669 1.0054 -14.7220 -12.3888 27.1109 4.1865 11.8669 1.0054 26.6081 -8.0033 -0.4163 8.4977 -17.8370 16.8782 -6.8682 -14.3693 -7.0740 -13.5284 -1151.8663 -753.8509 -3572.1828 47.3507 -372.0033 24.0772 -95.7491 -260.5302 -71.7657 -326.5155 -834.1491 -771.6211 -24.5282 -122.9538 23.3523 0 -1257.2834734 4.967E-9 1.046E-5 -10.9454632,-9.2108017,20.1562649,3.1125387,8.8227704,0.7474555 C01 [X(C11H15N1O5S1)] 1.0065687 -1.6486621 0.8840005 -0.000017191 0.000008126 0.000011032 0.000011764 0.000018075 -0.000002081 -0.000030877 0.000005022 -0.000002500 0.000003059 0.000004902 0.000004874 0.000003187 0.000006429 -0.000001603 -0.000000960 0.000003851 -0.000006349 0.000019597 -0.000012070 0.000000411 0.000009193 -0.000023089 0.000033608 0.000005169 -0.000024353 -0.000002407 0.000007462 -0.000008146 0.000002421 -0.000000408 -0.000004060 -0.000001047 -0.000010621 -0.000003127 0.000002085 -0.000005737 0.000005621 0.000000639 0.000010485 0.000003871 0.000018540 -0.000027123 -0.000006539 -0.000011747 0.000008547 -0.000010984 -0.000014106 0.000010358 -0.000019567 0.000005960 0.000006939 0.000001323 -0.000005168 -0.000001011 0.000001908 -0.000006650 0.000001258 0.000003542 0.000002257 -0.000006282 0.000017706 0.000007460 0.000007003 -0.000004060 -0.000000064 0.000001111 -0.000000958 0.000002238 0.000019538 0.000015007 -0.000013431 -0.000017969 0.000010238 0.000009508 -0.000015233 -0.000007473 -0.000008969 -0.000003782 0.000003340 -0.000001017 0.000002123 -0.000000421 0.000000519 0.000002240 0.000002477 0.000000132 0.000004883 0.000006256 0.000000128 0.000001110 -0.000002355 0.000001238 -0.000001559 0.000002888 0.000000702 0.000003728 0.000006618 -0.000026612 258.1864 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;28;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;29;30;31;32;33/rA:33nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3909,.5392,-.9052;-.1548,-.0501,-.4429;.8028,-.3078,-1.3834;-.8071,-.2479,-3.0901;.5719,-.2189,-2.6824;-1.5595,.6139,-2.2516;-2.2502,1.0282,-.2059;2.0508,-.6305,-1.1523;.1525,-.1123,1.0287;-.8503,.3324,-4.4794;-.2493,-.2808,-5.1483;-1.8797,.3433,-4.8321;-.4597,1.3482,-4.4652;-1.3325,-1.6681,-3.0143;-2.3733,-1.6739,-3.333;-.7518,-2.3036,-3.6803;-1.2712,-2.0602,-2.0001;1.3439,1.0414,3.2072;1.4075,-1.3873,2.6109;.9593,-2.3683,2.78;-.9649,-.5404,1.812;-.7423,-.3615,3.2578;-1.2046,-1.1946,3.7875;1.2139,-1.0303,1.2298;.8025,1.5767,1.5427;-1.7978,-.0576,1.4985;.98,1.7719,3.9279;.7666,-.3398,3.5075;.9787,-.5941,4.5463;2.4833,-1.45,2.7685;2.4326,1.022,3.2435;-1.1896,.5687,3.6221;2.1528,-.7686,-.1828; Gaussian 16 GINC-C314-033 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 0 258.1864 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;28;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;29;30;31;32;33/rA:33nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3909,.5392,-.9052;-.1548,-.0501,-.4429;.8028,-.3078,-1.3834;-.8071,-.2479,-3.0901;.5719,-.2189,-2.6824;-1.5595,.6139,-2.2516;-2.2502,1.0282,-.2059;2.0508,-.6305,-1.1523;.1525,-.1123,1.0287;-.8503,.3324,-4.4794;-.2493,-.2808,-5.1483;-1.8797,.3433,-4.8321;-.4597,1.3482,-4.4652;-1.3325,-1.6681,-3.0143;-2.3733,-1.6739,-3.333;-.7518,-2.3036,-3.6803;-1.2712,-2.0602,-2.0001;1.3439,1.0414,3.2072;1.4075,-1.3873,2.6109;.9593,-2.3683,2.78;-.9649,-.5404,1.812;-.7423,-.3615,3.2578;-1.2046,-1.1946,3.7875;1.2139,-1.0303,1.2298;.8025,1.5767,1.5427;-1.7978,-.0576,1.4985;.98,1.7719,3.9279;.7666,-.3398,3.5075;.9787,-.5941,4.5463;2.4833,-1.45,2.7685;2.4326,1.022,3.2435;-1.1896,.5687,3.6221;2.1528,-.7686,-.1828; 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 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 19 21 21 22 22 22 28 2 6 7 3 9 5 8 5 6 10 14 33 21 24 25 11 12 13 15 16 17 25 27 28 31 20 24 28 30 22 26 23 28 32 29 1.4453 1.359 1.211 1.3667 1.5046 1.3224 1.3095 1.4383 1.4183 1.5063 1.5161 0.9846 1.4301 1.4177 1.8814 1.0884 1.0882 1.0884 1.0885 1.0884 1.0891 1.8304 1.0887 1.5268 1.0895 1.0917 1.4395 1.5205 1.0891 1.4738 1.0125 1.0901 1.5296 1.0945 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 21 21 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 28 20 20 20 24 24 28 9 9 22 21 21 21 23 23 28 9 9 18 18 18 19 19 22 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 22 22 22 22 22 22 24 25 28 28 28 28 28 28 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 33 21 24 25 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 28 31 28 31 31 24 28 30 28 30 30 22 26 26 23 28 32 28 32 32 19 18 19 22 29 22 29 29 116.4513 125.9285 117.5091 117.1285 120.2894 121.478 122.7495 126.3492 110.8752 109.1973 106.3279 109.694 107.2159 110.8381 113.3923 116.3886 119.1087 107.8886 112.8631 108.5673 107.4937 108.2685 112.8954 106.4912 109.5123 109.2642 109.7072 109.2004 109.6123 109.5292 108.7691 109.3574 111.3649 109.1336 108.9441 109.2392 107.8711 109.3652 109.3299 110.5144 108.8991 110.8028 108.4339 110.7753 109.3468 109.7703 106.6171 111.7591 112.5205 109.2958 111.7207 108.658 108.1086 111.5874 110.4783 108.3338 109.676 113.4123 95.0527 110.3583 110.7152 108.9537 108.0446 108.6134 110.1274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 2 24 24 25 25 2 21 25 2 21 24 27 28 31 25 25 25 27 27 27 31 31 31 20 28 30 20 20 20 24 24 24 30 30 30 9 9 9 26 26 26 21 21 21 23 23 23 32 32 32 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 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 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 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 24 24 24 28 28 28 28 28 28 28 28 28 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 3 9 3 9 4 4 5 8 5 8 21 24 25 21 24 25 4 4 33 33 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 26 22 26 22 26 19 19 19 18 18 18 9 9 9 19 22 29 19 22 29 19 22 29 9 9 9 18 22 29 18 22 29 18 22 29 23 28 32 23 28 32 18 19 29 18 19 29 18 19 29 8.7234 176.8886 -167.3305 0.8347 21.2604 -162.3417 -9.7706 168.2003 -177.7859 0.185 44.5574 164.5914 -80.5838 -147.8008 -27.7669 87.058 -18.7624 162.9866 7.1453 -174.6811 45.4625 160.8395 -76.1857 -47.3909 -162.1963 73.5626 61.0533 -179.379 -59.2907 177.7639 -62.6683 57.42 -59.566 60.0018 -179.9099 -179.5518 -60.4535 60.3744 59.7888 178.8871 -60.285 -60.8549 58.2434 179.0713 -169.3571 -44.6314 70.4375 -164.8369 -47.2024 77.5232 -167.5766 -44.7224 76.9461 -169.9459 64.9323 -53.7469 -132.5155 -12.2759 109.206 68.4081 -51.1667 -172.4222 -172.9839 67.4413 -53.8142 -52.1796 -171.7544 66.9901 101.3175 -19.8213 -141.0437 -176.7731 -55.5954 63.8507 -57.0542 64.1235 -176.4304 61.0233 -177.799 -58.3529 -143.5134 -23.5845 97.1033 93.1031 -146.9681 -26.2803 81.2006 -39.7552 -158.2396 -160.0211 79.0231 -39.4613 -40.6718 -161.6276 79.8879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00219 0.00327 0.00500 0.00618 0.00810 0.00900 0.01002 0.01316 0.01441 0.01614 0.02822 0.03167 0.03232 0.04008 0.04091 0.04261 0.04290 0.04355 0.04393 0.04494 0.04530 0.04574 0.04665 0.04807 0.04983 0.05478 0.06507 0.07355 0.07691 0.07830 0.08113 0.08671 0.08803 0.09240 0.09861 0.10116 0.10296 0.10545 0.10850 0.11830 0.12487 0.12511 0.12905 0.13188 0.14191 0.14681 0.15216 0.16158 0.16767 0.18703 0.19224 0.19802 0.20434 0.21298 0.21404 0.22050 0.22337 0.24491 0.25755 0.26212 0.26551 0.27638 0.28096 0.28584 0.29149 0.30576 0.31445 0.31927 0.33096 0.33745 0.33925 0.34149 0.34363 0.34699 0.34791 0.34908 0.34984 0.35110 0.35189 0.35465 0.35487 0.35530 0.36443 0.37099 0.39760 0.42114 0.44532 0.47435 0.48119 0.61417 0.73362 0.85108 Angle between quadratic step and forces= 69.78 degrees. 1 2 0.00089343 0.00000049 0.00000036 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.73127 2.56807 2.28842 2.58278 2.84331 2.49893 2.47464 2.71801 2.68029 2.84648 2.86509 1.86058 2.70252 2.67902 3.55537 2.05673 2.05640 2.05673 2.05704 2.05686 2.05808 3.45894 2.05742 2.88528 2.05879 2.06306 2.72032 2.87324 2.05813 2.78503 1.91337 2.06000 2.89062 2.06832 2.06030 2.03246 2.19787 2.05092 2.04428 2.09945 2.12019 2.14238 2.20521 1.93514 1.90585 1.85577 1.91452 1.87127 1.93449 1.97907 2.03136 2.07884 1.88301 1.96983 1.89486 1.87612 1.88964 1.97040 1.85862 1.91135 1.90702 1.91475 1.90591 1.91310 1.91165 1.89838 1.90865 1.94368 1.90474 1.90143 1.90658 1.88271 1.90878 1.90817 1.92884 1.90065 1.93387 1.89253 1.93339 1.90846 1.91585 1.86082 1.95056 1.96385 1.90757 1.94989 1.89644 1.88685 1.94757 1.92821 1.89078 1.91421 1.97942 1.65898 1.92612 1.93234 1.90160 1.88573 1.89566 1.92209 0.15225 3.08729 -2.92047 0.01457 0.37106 -2.83340 -0.17053 2.93565 -3.10295 0.00323 0.77767 2.87266 -1.40645 -2.57961 -0.48462 1.51945 -0.32747 2.84465 0.12471 -3.04876 0.79347 2.80718 -1.32969 -0.82713 -2.83086 1.28391 1.06558 -3.13075 -1.03482 3.10257 -1.09377 1.00217 -1.03962 1.04723 -3.14002 -3.13377 -1.05511 1.05373 1.04351 3.12217 -1.05217 -1.06212 1.01654 3.12538 -2.95584 -0.77897 1.22937 -2.87695 -0.82384 1.35304 -2.92476 -0.78055 1.34296 -2.96612 1.13328 -0.93806 -2.31283 -0.21426 1.90600 1.19395 -0.89303 -3.00934 -3.01914 1.17707 -0.93924 -0.91071 -2.99768 1.16920 1.76832 -0.34595 -2.46168 -3.08527 -0.97032 1.11441 -0.99578 1.11917 -3.07929 1.06506 -3.10318 -1.01845 -2.50478 -0.41163 1.69477 1.62495 -2.56508 -0.45868 1.41722 -0.69386 -2.76180 -2.79289 1.37921 -0.68873 -0.70986 -2.82093 1.39431 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00005 -0.00002 0.00006 0.00004 -0.00005 0.00004 -0.00000 0.00006 -0.00006 0.00008 -0.00004 0.00005 0.00000 0.00003 0.00002 0.00009 0.00006 0.00003 -0.00000 0.00000 0.00003 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00000 0.00004 -0.00012 0.00008 0.00005 -0.00024 0.00034 -0.00004 0.00010 -0.00006 0.00001 0.00004 -0.00002 -0.00006 0.00010 -0.00007 -0.00003 -0.00001 0.00002 -0.00011 0.00009 0.00020 0.00005 -0.00017 -0.00004 0.00002 -0.00005 0.00000 0.00002 0.00005 -0.00004 0.00004 -0.00010 0.00014 -0.00008 0.00008 -0.00008 -0.00009 0.00002 0.00009 0.00002 0.00003 -0.00007 0.00009 0.00002 0.00005 -0.00012 -0.00005 0.00000 -0.00004 0.00007 0.00003 0.00000 -0.00010 0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00012 -0.00013 -0.00000 0.00004 -0.00002 0.00005 0.00005 -0.00026 0.00059 -0.00041 0.00044 -0.00008 0.00005 0.00062 0.00065 -0.00017 -0.00014 0.00115 0.00120 0.00130 0.00200 0.00205 0.00215 -0.00060 -0.00062 -0.00060 -0.00058 0.00023 0.00018 0.00011 0.00012 0.00010 0.00016 -0.00029 -0.00029 -0.00036 -0.00029 -0.00029 -0.00036 -0.00026 -0.00025 -0.00033 -0.00094 -0.00107 -0.00115 -0.00101 -0.00114 -0.00121 -0.00095 -0.00108 -0.00115 0.00025 0.00032 0.00018 0.00024 0.00030 0.00036 0.00078 0.00073 0.00053 0.00037 0.00048 0.00054 -0.00080 -0.00082 -0.00084 0.00057 0.00067 0.00058 0.00048 0.00058 0.00049 0.00048 0.00059 0.00050 -0.00090 -0.00091 -0.00082 0.00050 0.00041 0.00049 0.00055 0.00046 0.00055 0.00041 0.00032 0.00041 -0.00061 -0.00061 -0.00065 -0.00070 -0.00070 -0.00073 0.00021 0.00038 0.00029 0.00017 0.00034 0.00026 0.00023 0.00040 0.00031 0.00001 -0.00002 -0.00003 -0.00005 -0.00002 0.00006 0.00004 -0.00005 0.00004 -0.00000 0.00006 -0.00006 0.00008 -0.00004 0.00005 0.00000 0.00003 0.00002 0.00009 0.00006 0.00003 -0.00000 0.00000 0.00003 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00000 0.00004 -0.00012 0.00008 0.00005 -0.00024 0.00034 -0.00004 0.00010 -0.00006 0.00001 0.00004 -0.00002 -0.00006 0.00010 -0.00007 -0.00003 -0.00001 0.00002 -0.00011 0.00009 0.00020 0.00005 -0.00017 -0.00004 0.00002 -0.00005 0.00000 0.00002 0.00005 -0.00004 0.00004 -0.00010 0.00014 -0.00008 0.00008 -0.00008 -0.00009 0.00002 0.00009 0.00002 0.00003 -0.00007 0.00009 0.00002 0.00005 -0.00012 -0.00005 0.00000 -0.00004 0.00007 0.00003 0.00000 -0.00010 0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00012 -0.00013 -0.00000 0.00004 -0.00002 0.00005 0.00005 -0.00026 0.00059 -0.00041 0.00044 -0.00008 0.00005 0.00062 0.00065 -0.00017 -0.00014 0.00115 0.00120 0.00130 0.00200 0.00205 0.00215 -0.00060 -0.00062 -0.00060 -0.00058 0.00023 0.00018 0.00011 0.00012 0.00010 0.00016 -0.00029 -0.00029 -0.00036 -0.00029 -0.00029 -0.00036 -0.00026 -0.00025 -0.00033 -0.00094 -0.00107 -0.00115 -0.00101 -0.00114 -0.00121 -0.00095 -0.00108 -0.00115 0.00025 0.00032 0.00018 0.00024 0.00030 0.00036 0.00078 0.00073 0.00053 0.00037 0.00048 0.00054 -0.00080 -0.00082 -0.00084 0.00057 0.00067 0.00058 0.00048 0.00058 0.00049 0.00048 0.00059 0.00050 -0.00090 -0.00091 -0.00082 0.00050 0.00041 0.00049 0.00055 0.00046 0.00055 0.00041 0.00032 0.00041 -0.00061 -0.00061 -0.00065 -0.00070 -0.00070 -0.00073 0.00021 0.00038 0.00029 0.00017 0.00034 0.00026 0.00023 0.00040 0.00031 2.73128 2.56805 2.28839 2.58272 2.84329 2.49898 2.47468 2.71795 2.68032 2.84648 2.86515 1.86052 2.70260 2.67898 3.55543 2.05674 2.05642 2.05675 2.05713 2.05692 2.05812 3.45894 2.05742 2.88531 2.05880 2.06305 2.72029 2.87324 2.05813 2.78501 1.91338 2.06000 2.89064 2.06834 2.06029 2.03250 2.19775 2.05101 2.04433 2.09921 2.12053 2.14234 2.20531 1.93508 1.90586 1.85581 1.91450 1.87121 1.93459 1.97900 2.03134 2.07883 1.88303 1.96972 1.89494 1.87631 1.88969 1.97023 1.85858 1.91137 1.90697 1.91476 1.90592 1.91314 1.91161 1.89842 1.90855 1.94382 1.90466 1.90151 1.90651 1.88261 1.90880 1.90826 1.92886 1.90068 1.93381 1.89262 1.93342 1.90852 1.91574 1.86077 1.95056 1.96382 1.90764 1.94992 1.89644 1.88675 1.94760 1.92826 1.89080 1.91422 1.97939 1.65886 1.92599 1.93234 1.90164 1.88572 1.89572 1.92214 0.15199 3.08788 -2.92088 0.01501 0.37098 -2.83335 -0.16991 2.93629 -3.10312 0.00309 0.77882 2.87386 -1.40516 -2.57761 -0.48257 1.52159 -0.32806 2.84403 0.12411 -3.04934 0.79370 2.80736 -1.32958 -0.82701 -2.83076 1.28407 1.06529 -3.13104 -1.03518 3.10227 -1.09406 1.00180 -1.03988 1.04697 -3.14035 -3.13471 -1.05618 1.05258 1.04250 3.12103 -1.05338 -1.06307 1.01546 3.12423 -2.95559 -0.77865 1.22954 -2.87670 -0.82354 1.35340 -2.92398 -0.77982 1.34350 -2.96574 1.13377 -0.93752 -2.31363 -0.21508 1.90517 1.19452 -0.89235 -3.00875 -3.01866 1.17766 -0.93874 -0.91022 -2.99709 1.16970 1.76742 -0.34686 -2.46249 -3.08478 -0.96992 1.11490 -0.99523 1.11963 -3.07874 1.06547 -3.10286 -1.01804 -2.50539 -0.41224 1.69413 1.62426 -2.56578 -0.45941 1.41743 -0.69348 -2.76151 -2.79272 1.37956 -0.68847 -0.70963 -2.82054 1.39462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.003332 0.000893 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.145290e-07 def2TZVP (5D, 7F) 33 33 33 1.00e+00 60 F 0.000000 1.445326 0.000000 2.399683 1.366747 0.000000 2.394537 2.733523 2.346935 0.000000 2.754231 2.360533 1.322376 1.438307 0.000000 1.358965 2.384441 2.680273 1.418346 2.328527 0.000000 1.210981 2.368431 3.534422 3.468277 3.956316 2.198524 0.000000 3.643363 2.388407 1.309524 3.473997 2.167405 3.973766 4.705818 0.000000 2.558611 1.504614 2.505889 4.231232 3.736284 3.770766 2.932190 2.937478 0.000000 3.620756 4.113829 3.567629 1.506293 2.357076 2.354842 4.550432 4.518072 5.616291 0.000000 4.469826 4.712021 3.909247 2.132754 2.599776 3.302695 5.490344 4.623931 6.192360 1.088376 0.000000 3.962001 4.732348 4.417389 2.129479 3.308720 2.614281 4.691202 5.471535 6.219814 1.088199 1.774191 0.000000 3.767627 4.269330 3.719401 2.135216 2.588116 2.578500 4.631363 4.603591 5.717605 1.088377 1.778857 1.777803 0.000000 3.053419 3.258359 3.011581 1.516138 2.416022 2.416672 3.999793 3.998768 4.579411 2.526064 2.766253 2.765790 3.458997 0.000000 3.428903 3.988968 3.969284 2.132047 3.348869 2.658149 4.134640 5.041529 5.276651 2.767485 3.122097 2.561257 3.751876 1.088539 0.000000 4.023775 3.989421 3.416961 2.139475 2.663469 3.347389 5.041499 4.128502 5.271983 2.756227 2.549430 3.099216 3.746591 1.088443 1.773787 0.000000 2.823090 2.777008 2.784343 2.165152 2.693158 2.701300 3.703419 3.714588 3.872260 3.471133 3.757934 3.763984 4.283965 1.089090 1.772225 1.775399 0.000000 4.964236 4.093996 4.815311 6.778276 6.072267 6.197710 4.956545 4.722324 2.738007 8.025079 8.608230 8.689619 7.887565 7.294622 7.997887 7.938447 6.601115 0.000000 4.889293 3.681614 4.181521 6.221195 5.484739 6.037505 5.210312 3.892043 2.388273 7.637221 8.010890 8.318551 7.812827 6.263285 7.050327 6.714226 5.374849 2.501641 0.000000 5.249548 4.123378 4.647979 6.486418 5.882840 6.368260 5.545506 4.435530 2.967721 7.954067 8.287113 8.564836 8.265507 6.270252 6.996992 6.683329 5.283836 3.457837 1.091722 0.000000 2.954685 2.445637 3.659150 4.913287 4.760762 4.265993 2.860823 4.229560 1.430112 6.352680 7.001793 6.764710 6.574572 4.969841 5.453430 5.772265 4.115253 3.127206 2.642664 2.825056 0.000000 4.308476 3.759998 4.891982 6.349234 6.085582 5.654486 4.025238 5.227133 2.414904 7.769055 8.420976 8.199819 7.915074 6.433847 6.915360 7.204781 5.550730 2.514610 2.468290 2.674166 1.473774 0.000000 5.006277 4.506501 5.617349 6.953805 6.779995 6.314107 4.688488 5.942838 3.259454 8.414253 9.033098 8.781723 8.667664 6.819431 7.231751 7.563236 5.852329 3.439705 2.871330 2.659919 2.094823 1.090106 0.000000 3.715733 2.373200 2.742235 4.832998 4.046742 4.745041 4.277685 2.556287 1.417677 6.221989 6.586593 6.942896 6.394650 4.990303 5.839704 5.440053 4.203382 2.866917 1.439531 2.063492 2.307838 2.896038 3.523917 0.000000 3.446724 2.739617 3.480468 5.232838 4.596640 4.571993 3.560576 3.700376 1.881421 6.367584 7.023264 7.025196 6.143333 5.987736 6.665263 6.689725 5.484411 1.830392 3.208164 4.137481 2.771020 3.014174 4.092482 2.657790 0.000000 2.509919 2.543378 3.889928 4.698166 4.808544 3.817217 2.070889 4.708153 2.006831 6.065112 6.828476 6.343799 6.271577 4.814073 5.127165 5.740957 4.065461 3.741394 3.644122 3.818856 1.012510 2.074046 2.623829 3.176326 3.071618 0.000000 5.522677 4.869414 5.706717 7.518320 6.915647 6.780614 5.298687 5.720676 3.555357 8.723836 9.386281 9.325024 8.526243 8.085470 8.708625 8.803027 7.409035 1.088737 3.449292 4.296449 3.688717 2.822623 3.686848 3.897026 2.399746 4.118921 0.000000 4.989960 4.066758 4.891142 6.783276 6.194166 6.283936 4.976159 4.842220 2.563860 8.176624 8.715427 8.776009 8.241203 6.978828 7.644106 7.604351 6.119292 1.526824 1.520455 2.163608 2.431714 1.529650 2.166773 2.421718 2.744977 3.269897 2.163707 0.000000 6.051294 5.145137 5.939177 7.849994 7.249840 7.356152 5.970009 5.798625 3.645274 9.255626 9.777064 9.848994 9.329966 7.978521 8.630525 8.578637 7.075736 2.145047 2.135102 2.503594 3.355131 2.162464 2.388154 3.353275 3.710114 4.157644 2.445469 1.090262 0.000000 5.697607 4.385479 4.622443 6.826026 5.906072 6.767982 6.115122 4.028819 3.201442 8.174489 8.456373 8.945440 8.295667 6.931700 7.801667 7.265071 6.099819 2.774546 1.089117 1.779281 3.692227 3.439351 3.834610 2.038415 3.672733 4.677619 3.739642 2.173867 2.481297 0.000000 5.662485 4.629583 5.082573 7.226462 6.333883 6.804357 5.816077 4.711598 3.375042 8.419968 8.905710 9.179916 8.239883 7.782780 8.579943 8.314942 7.121277 1.089467 2.693622 3.725519 4.004144 3.463324 4.294028 3.122827 2.420213 4.701795 1.772196 2.167872 2.534313 2.517770 0.000000 4.531866 4.239993 5.458264 6.772421 6.593162 5.885503 3.998712 5.893400 2.998385 8.112033 8.861446 8.485260 8.157481 7.004581 7.402983 7.859110 6.206929 2.610377 3.404830 3.735324 2.134690 1.094506 1.771123 3.749175 3.050985 2.296005 2.499716 2.159904 2.628242 4.277122 3.670003 0.000000 3.845825 2.430863 1.864488 4.181446 3.008248 4.469087 4.755596 0.984574 2.429014 5.356480 5.537548 6.254086 5.444755 4.579723 5.588358 4.798479 4.085895 3.927236 2.956861 3.572326 3.708322 4.515080 5.217037 1.716280 3.209600 4.352064 4.972706 3.965341 4.875779 3.046932 3.876093 5.238064 0.000000 0.8794219 0.2739826 0.2543197 1 -1257.28347345 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.19D-14 1.00D-09 XBig12= 8.93D+01 3.25D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.19D-14 1.00D-09 XBig12= 1.03D+01 2.79D-01. 99 vectors produced by pass 2 Test12= 4.19D-14 1.00D-09 XBig12= 2.21D-01 5.30D-02. 99 vectors produced by pass 3 Test12= 4.19D-14 1.00D-09 XBig12= 2.83D-03 5.69D-03. 99 vectors produced by pass 4 Test12= 4.19D-14 1.00D-09 XBig12= 2.79D-05 6.72D-04. 99 vectors produced by pass 5 Test12= 4.19D-14 1.00D-09 XBig12= 2.67D-07 5.15D-05. 86 vectors produced by pass 6 Test12= 4.19D-14 1.00D-09 XBig12= 1.35D-09 2.90D-06. 25 vectors produced by pass 7 Test12= 4.19D-14 1.00D-09 XBig12= 5.14D-12 1.61D-07. 3 vectors produced by pass 8 Test12= 4.19D-14 1.00D-09 XBig12= 2.12D-14 9.23D-09. 2 vectors produced by pass 9 Test12= 4.19D-14 1.00D-09 XBig12= 2.56D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 710 with 102 vectors. Isotropic polarizability for W= 0.000000 217.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT42328.500S 2026-01-15T22:07:04.000 -19.62276 -14.74746 -10.70675 -10.69058 -10.68497 -10.67642 -10.59831 -10.56945 -10.56749 -10.56079 -10.55941 -10.54099 -10.54052 -8.25068 -6.17012 -6.16836 -6.16507 -1.29287 -1.24696 -1.21165 -1.19402 -1.15305 -1.03308 -0.94582 -0.92699 -0.89999 -0.85513 -0.81373 -0.78071 -0.77930 -0.74863 -0.73789 -0.73329 -0.67386 -0.65640 -0.64671 -0.61176 -0.60668 -0.58226 -0.57671 -0.56781 -0.55639 -0.55046 -0.54605 -0.52508 -0.51948 -0.50658 -0.50063 -0.48962 -0.48562 -0.47935 -0.47513 -0.47145 -0.46799 -0.45247 -0.44831 -0.44126 -0.43571 -0.42035 -0.39905 -0.39092 -0.38766 -0.37259 -0.35680 -0.31667 -0.29660 -0.28225 -0.00147 0.04510 0.05763 0.06703 0.08408 0.09474 0.09787 0.10150 0.11431 0.11851 0.11974 0.12481 0.12540 0.13432 0.13640 0.14316 0.14924 0.15131 0.16599 0.16830 0.17528 0.18160 0.18667 0.18995 0.19419 0.19671 0.19860 0.20558 0.21294 0.21830 0.22737 0.22824 0.23666 0.23960 0.25027 0.25686 0.26225 0.26597 0.27440 0.27631 0.28815 0.29946 0.30739 0.31379 0.31708 0.32232 0.33662 0.33791 0.34600 0.34966 0.35119 0.36263 0.36745 0.36848 0.37285 0.38688 0.38920 0.39305 0.39560 0.40332 0.41345 0.41844 0.41935 0.42147 0.43171 0.43593 0.44106 0.44517 0.44936 0.45879 0.46333 0.46798 0.47579 0.48054 0.48467 0.48817 0.49208 0.49712 0.49984 0.50082 0.50349 0.50885 0.51750 0.52034 0.53234 0.53525 0.54270 0.55306 0.56275 0.56456 0.57363 0.57941 0.58538 0.58942 0.59962 0.60864 0.61314 0.62645 0.63841 0.64405 0.65656 0.66717 0.66981 0.68627 0.69301 0.69628 0.69714 0.72238 0.72779 0.73657 0.75005 0.75544 0.75949 0.76364 0.77075 0.77802 0.78618 0.79380 0.80508 0.82169 0.82467 0.83610 0.84398 0.85519 0.85885 0.87292 0.88040 0.88589 0.88860 0.90031 0.91670 0.92559 0.92899 0.93774 0.93969 0.94520 0.95287 0.96375 0.97536 0.97748 0.98882 1.01031 1.01320 1.02710 1.03244 1.04015 1.04164 1.05875 1.06240 1.07030 1.07936 1.10381 1.11045 1.12084 1.12501 1.13186 1.15699 1.15921 1.16911 1.17793 1.19084 1.20403 1.22772 1.23515 1.24243 1.25520 1.27030 1.27233 1.27422 1.28801 1.30082 1.30843 1.32461 1.33285 1.34182 1.35361 1.36820 1.37746 1.38409 1.39919 1.43724 1.44768 1.46663 1.47654 1.49119 1.49557 1.50121 1.51335 1.52572 1.53540 1.55565 1.56685 1.56978 1.57202 1.57885 1.59463 1.59961 1.60549 1.61288 1.61882 1.62959 1.63324 1.64426 1.65308 1.65832 1.66059 1.66500 1.66894 1.67626 1.68481 1.68782 1.69781 1.70367 1.70723 1.72602 1.73215 1.73505 1.75761 1.76890 1.78652 1.79527 1.80774 1.82269 1.83720 1.84312 1.84992 1.86523 1.87058 1.87803 1.88641 1.88924 1.90501 1.91097 1.92222 1.92840 1.93107 1.94194 1.95176 1.96260 1.96974 1.97833 1.98818 1.99298 2.01524 2.02524 2.03359 2.04208 2.05068 2.06383 2.06654 2.07217 2.08314 2.09040 2.11340 2.11809 2.12628 2.13551 2.14153 2.15233 2.15775 2.16643 2.17564 2.19407 2.20427 2.20596 2.21837 2.22156 2.23107 2.23534 2.24914 2.25198 2.27287 2.27946 2.28777 2.29800 2.32252 2.32482 2.33076 2.34364 2.34668 2.35991 2.37660 2.38036 2.38513 2.39542 2.40891 2.41899 2.42416 2.43427 2.44380 2.45162 2.46266 2.47537 2.48337 2.48674 2.50330 2.50941 2.52675 2.53880 2.54626 2.56069 2.56626 2.57376 2.58577 2.59347 2.59792 2.60923 2.61110 2.61807 2.63517 2.64810 2.65465 2.66671 2.67635 2.68225 2.69537 2.71092 2.72431 2.72864 2.73616 2.74467 2.75623 2.76613 2.77101 2.77984 2.79802 2.80275 2.80758 2.82249 2.82881 2.84304 2.85584 2.85697 2.86922 2.88007 2.89701 2.89874 2.92662 2.92875 2.94351 2.96101 2.96359 2.97917 2.99257 2.99845 3.01499 3.02832 3.03933 3.04467 3.05659 3.07412 3.08298 3.08547 3.09921 3.11687 3.12339 3.13219 3.13737 3.14523 3.16554 3.16799 3.17755 3.18231 3.20208 3.20300 3.20983 3.22265 3.22676 3.24163 3.24796 3.25836 3.26150 3.27835 3.27970 3.28961 3.29848 3.30223 3.30866 3.32103 3.32898 3.33601 3.34407 3.35178 3.35343 3.35972 3.36893 3.37048 3.37309 3.38688 3.39375 3.40066 3.40741 3.40870 3.42473 3.44148 3.44728 3.45690 3.46067 3.46817 3.47939 3.48864 3.49783 3.50729 3.51366 3.52800 3.53977 3.54633 3.56096 3.57294 3.58735 3.59719 3.60883 3.62342 3.63700 3.64245 3.64849 3.66219 3.67109 3.68961 3.70642 3.71050 3.72680 3.74500 3.75853 3.77250 3.78525 3.80935 3.81816 3.82835 3.84789 3.86083 3.87003 3.88966 3.90929 3.95432 3.97435 3.98822 4.00245 4.02414 4.02633 4.04425 4.05445 4.06766 4.07545 4.09770 4.10139 4.11885 4.12710 4.14723 4.15308 4.18023 4.18929 4.20108 4.24677 4.25603 4.26768 4.30194 4.31552 4.32711 4.34924 4.36085 4.36891 4.38221 4.38871 4.40175 4.40805 4.44835 4.45563 4.48302 4.52781 4.55315 4.57221 4.61007 4.62717 4.65402 4.66156 4.67458 4.72609 4.74107 4.76517 4.79239 4.80821 4.80987 4.83554 4.84469 4.86721 4.87162 4.88687 4.93090 4.97340 5.02992 5.07644 5.13581 5.16002 5.20149 5.21849 5.22464 5.24585 5.26417 5.28674 5.33141 5.35754 5.36397 5.39077 5.41914 5.43272 5.45335 5.47664 5.51601 5.56038 5.57192 5.62233 5.67736 5.71234 5.77310 5.78427 5.79430 5.84487 5.86834 5.87943 5.88888 5.92221 5.96272 5.99144 6.02484 6.06880 6.13459 6.14791 6.17097 6.22686 6.23090 6.32376 6.37387 6.38645 6.40741 6.43083 6.56827 6.63599 6.64588 6.70723 6.72708 6.74582 6.79277 6.79776 6.81675 6.85222 6.87493 6.87864 6.93631 6.95090 6.99340 7.02407 7.06972 7.14056 7.24145 7.26822 7.29828 7.31934 7.35684 7.40064 7.46978 9.08052 9.51850 9.62645 19.66662 22.48134 22.48918 22.55301 22.59314 22.64116 22.76037 22.80208 22.86482 22.95961 23.35739 23.65105 32.62570 44.10449 44.13321 44.51191 44.55135 44.57700 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 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 C H H H H H 0.390014 -0.287072 0.416632 0.208677 -0.245265 -0.252863 -0.413936 -0.395053 0.265135 -0.399668 0.165399 0.166316 0.163907 -0.435411 0.177358 0.174689 0.177613 -0.303113 -0.145397 0.159796 -0.393865 -0.237763 0.161819 -0.389575 -0.123509 0.261329 0.182462 -0.117887 0.173200 0.163671 0.173407 0.169827 0.389127 -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 28 C C C C O O O O C C C C C N C O S C 0.390014 -0.287072 0.416632 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