Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 57 57 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 436.24339999999967 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;10;11;1;2;3;4;5;6;7;8;9;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nO0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7964,2.9068,.1075;-.5373,-.6487,-2.458;-1.769,1.911,2.4443;.8074,-2.2896,-.173;1.7465,-1.6152,-3.0115;-.6962,-2.8863,1.6831;3.6281,1.4118,.1388;-2.5265,-3.687,3.2853;5.4172,-.2609,-1.3939;2.0224,2.4952,-2.5762;4.3798,-1.9679,-2.4719;.3705,1.2178,-1.1994;-1.5338,.5337,.3854;-.38,1.53,.1103;.48,-.2945,-1.5176;1.7333,1.9558,-1.2231;-2.4621,1.0114,1.5618;-.883,-.8144,.582;.1871,-1.1982,-.2927;1.8422,-.7282,-2.119;-2.9498,-.1127,2.4898;2.8803,1.021,-.765;-1.3099,-1.7204,1.5439;3.017,-.2034,-1.5321;-3.6762,1.7309,.933;-2.4232,-1.4279,2.4524;-3.913,.2209,3.4437;1.1571,3.6326,-2.896;3.4184,2.918,-2.7294;-2.9642,-2.4022,3.3393;4.3557,-.7816,-1.7767;-4.4106,-.7368,4.3247;-3.9532,-2.0457,4.2614;-.8895,3.2148,1.012;-1.3271,-.9236,-1.9866;-1.9537,1.6713,3.3553;.9223,-2.4918,.7584;-2.4117,-4.0237,4.177;1.8441,1.7423,-3.2253;3.5141,-2.4213,-2.7272;5.2631,-2.3858,-2.7272;-.2383,1.6076,-2.0152;-2.2111,.4365,-.4631;.2949,1.4736,.9643;1.6775,2.8189,-.5597;-4.3215,2.1134,1.7239;-3.3281,2.5591,.3158;-4.2355,1.0279,.3158;-4.2822,1.2448,3.5016;.8065,4.0934,-1.9725;1.7187,4.3643,-3.4768;.3021,3.2866,-3.4768;3.867,3.0538,-1.7453;3.9708,2.1554,-3.2783;3.455,3.859,-3.2783;-5.1605,-.4609,5.066;-4.3706,-2.7934,4.9358; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33 14 34 15 35 17 36 19 37 20 23 22 30 38 31 16 28 29 39 31 40 41 14 15 16 42 14 17 18 43 44 19 20 22 45 21 25 19 23 24 26 27 24 26 31 46 47 48 30 32 49 50 51 52 53 54 55 33 33 56 57 1.4384 0.96 1.4299 0.96 1.4382 0.96 1.261 0.96 1.2619 1.3249 1.2364 1.3584 0.96 1.2427 1.485 1.4645 1.4667 1.01 1.3753 1.01 1.01 1.5414 1.5494 1.55 1.09 1.549 1.5728 1.5098 1.09 1.09 1.5501 1.5509 1.549 1.09 1.5371 1.5451 1.4345 1.3886 1.4142 1.4171 1.3961 1.4513 1.4664 1.4785 1.09 1.09 1.09 1.4242 1.3931 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.3985 1.388 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 14 15 17 19 30 16 16 16 28 28 29 31 31 40 14 14 14 15 15 16 14 14 14 17 17 18 1 1 1 12 12 13 2 2 2 12 12 19 10 10 10 12 12 22 3 3 3 13 13 21 13 13 19 4 4 15 5 5 15 17 17 26 7 7 16 6 6 18 20 20 22 17 17 17 46 46 47 21 21 23 21 21 32 10 10 10 50 50 51 10 10 10 53 53 54 8 8 26 9 9 11 27 27 33 30 30 32 1 2 3 4 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 35 36 37 38 28 29 39 29 39 39 40 41 41 15 16 42 16 42 42 17 18 43 18 43 43 12 13 44 13 44 44 12 19 20 19 20 20 12 22 45 22 45 45 13 21 25 21 25 25 19 23 23 15 18 18 15 24 24 26 27 27 16 24 24 18 26 26 22 31 31 46 47 48 47 48 48 23 30 30 32 49 49 50 51 52 51 52 52 53 54 55 54 55 55 26 33 33 11 24 24 33 56 56 32 57 57 109.471 109.4712 109.471 109.4711 109.4712 111.4747 112.6542 106.2867 108.4056 109.5302 108.4064 120.0004 119.9997 120.0 113.9946 110.1655 106.955 113.5405 103.5789 108.0174 112.1564 106.043 112.4512 115.3516 104.041 106.8297 109.4592 113.601 103.3096 112.5421 110.7198 106.7833 109.0582 103.9356 107.4973 113.1634 114.5025 108.0198 110.9825 110.1539 106.0727 111.0528 108.8238 109.6172 111.3771 103.8847 109.7006 114.6261 107.5051 109.6902 118.7545 122.7008 118.501 119.1198 122.725 117.8317 113.8392 128.1212 117.7079 123.0191 117.1719 119.7429 118.2458 126.5908 114.9956 120.2993 117.5235 122.1677 117.0126 122.574 120.1702 109.4715 109.4711 109.4716 109.471 109.471 109.4711 118.9158 118.5118 122.5262 120.9488 119.6347 119.4164 109.4714 109.4712 109.4706 109.4714 109.4713 109.4713 109.4717 109.4706 109.4713 109.4715 109.4714 109.4709 119.9944 119.6828 120.3211 120.1445 123.9571 115.8984 120.1149 120.1258 119.7593 120.2322 120.2578 119.51 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 34 34 34 35 35 35 36 36 36 37 37 38 38 28 28 28 29 29 29 39 39 39 16 16 16 29 29 29 39 39 39 16 16 16 28 28 28 39 39 39 40 40 41 41 15 15 15 16 16 16 42 42 42 14 14 14 16 16 16 42 42 42 14 14 14 15 15 15 42 42 42 17 17 17 18 18 18 43 43 43 14 14 14 18 18 18 43 43 43 14 14 17 17 43 43 2 2 12 12 20 20 2 2 12 12 19 19 10 10 12 12 45 45 3 3 13 13 25 25 3 3 3 13 13 13 21 21 21 13 13 23 23 13 13 19 19 5 5 15 15 17 17 27 27 17 17 26 26 7 7 16 16 6 6 18 18 20 20 22 22 21 21 23 23 21 21 49 49 8 8 26 26 27 27 56 56 1 1 1 2 2 2 3 3 3 4 4 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32 32 14 14 14 15 15 15 17 17 17 19 19 30 30 16 16 16 16 16 16 16 16 16 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 31 31 31 31 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33 33 12 13 44 12 19 20 13 21 25 15 18 26 33 12 22 45 12 22 45 12 22 45 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 9 24 9 24 1 13 44 1 13 44 1 13 44 2 19 20 2 19 20 2 19 20 10 22 45 10 22 45 10 22 45 1 12 44 1 12 44 1 12 44 3 21 25 3 21 25 3 21 25 19 23 19 23 19 23 4 18 4 18 4 18 5 24 5 24 5 24 7 24 7 24 7 24 26 27 26 27 26 27 46 47 48 46 47 48 46 47 48 4 15 4 15 6 26 6 26 22 31 22 31 23 30 23 30 32 49 32 49 20 31 20 31 21 30 21 30 9 11 9 11 8 33 8 33 33 56 33 56 32 57 32 57 30 57 30 57 -154.3977 78.8706 -36.4172 -90.7489 30.2156 144.5722 -135.484 -11.5865 105.6178 148.8149 -37.8632 137.9449 -42.5291 71.3741 -165.2184 -46.6685 -166.4949 -43.0874 75.4625 -47.9139 75.4935 -165.9565 23.7557 143.7561 -96.2442 -100.7944 19.206 139.2057 141.098 -98.9016 21.0981 -18.3972 101.6031 -138.3977 105.4493 -134.5504 -14.5512 -135.7306 -15.7304 104.2689 175.8395 -4.0946 -4.1607 175.9052 -161.9333 -34.6038 84.82 69.0762 -163.5942 -44.1704 -48.0814 79.2481 -161.3281 98.6393 -16.5078 -140.8943 -134.0951 110.7578 -13.6287 -17.2031 -132.3501 103.2634 -140.0521 97.0579 -23.692 90.7115 -32.1785 -152.9284 -23.5562 -146.4462 92.8038 -43.9434 -169.0408 69.2711 -170.6801 64.2225 -57.4656 72.9099 -52.1875 -173.8756 -23.6968 -141.2719 96.5049 97.8452 -19.7298 -141.953 -145.4919 96.9331 -25.2901 -42.1299 140.3137 -166.9137 15.5299 78.0115 -99.5448 95.4746 -78.1737 -146.3552 39.9965 -18.509 167.8426 -20.9568 165.1155 -142.2848 43.7875 90.6411 -83.2866 109.0857 -66.5173 -127.5478 56.8492 -7.2672 177.1298 -110.6346 66.3955 11.1248 -171.8451 132.1539 -50.816 -56.361 63.6388 -176.3611 -177.6194 -57.6196 62.3805 57.1455 177.1454 -62.8545 177.9992 -8.5976 -4.3406 169.0625 -179.4004 -0.5478 3.0373 -178.1101 165.7439 -8.5927 -21.321 164.3424 3.5983 -178.812 -173.3585 4.2311 179.9782 -0.0211 -2.8898 177.1109 155.7673 -29.7526 -29.0579 145.4222 169.2207 -8.2672 -9.6622 172.8499 171.9703 -8.0983 -2.1929 177.7384 176.8763 -2.6467 -5.6261 174.8509 -0.1676 179.8319 179.8317 -0.1688 -179.8774 0.1227 -0.3529 179.6472 1.7955 -178.2046 -178.2039 1.7959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 57 1.00e+00 60 F Berny optimization. local minimum Step number 65 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00172 0.00227 0.00319 0.00356 0.00420 0.00492 0.00539 0.00746 0.00846 0.00955 0.00993 0.01131 0.01153 0.01360 0.01477 0.01477 0.01655 0.01717 0.01873 0.02031 0.02077 0.02130 0.02178 0.02189 0.02207 0.02233 0.02298 0.02372 0.02675 0.02948 0.03205 0.03544 0.03763 0.03869 0.04312 0.04413 0.04590 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-0.00000 2.68472 1.83434 2.73089 1.83551 2.73508 1.82849 2.49440 1.95564 2.36469 2.38984 2.33740 2.55999 1.83121 2.34098 2.91014 2.83644 2.83748 1.95789 2.58841 1.92209 1.90984 2.91535 2.89191 2.89120 2.07064 2.91907 2.94171 2.85970 2.07632 2.07046 2.87994 2.97814 2.92098 2.05686 2.90758 2.91955 2.61011 2.73689 2.70547 2.68129 2.64041 2.72395 2.79338 2.83012 2.06488 2.06128 2.06729 2.69468 2.63326 2.04876 2.05910 2.05845 2.05478 2.05802 2.05521 2.05820 2.64493 2.62033 2.05108 2.05359 1.82653 1.85795 1.89179 1.81049 1.89406 1.95063 1.97816 1.84031 1.92115 1.86605 1.90188 2.03310 2.00766 2.08239 1.90554 1.93558 1.88024 1.92884 1.88772 1.92461 1.96130 1.90037 1.86484 2.01878 1.83821 1.87103 1.89345 1.98171 1.90875 1.89965 1.89805 1.88080 1.86620 1.89561 1.84673 1.93051 1.98799 1.93164 1.93213 1.92698 1.84979 1.94769 1.93659 1.86723 1.84757 1.90555 1.91633 1.99768 1.88966 1.90560 2.11175 2.11600 2.05020 1.98109 2.13936 2.16274 1.99158 2.18916 2.10008 2.15360 2.03936 2.09022 2.01971 2.22076 2.04227 2.09662 2.10531 2.07890 2.11661 2.10833 2.05728 1.94786 1.91707 1.92681 1.89493 1.88416 1.89169 2.09982 2.06604 2.11449 2.11177 2.10259 2.06872 1.89631 1.89121 1.91564 1.92406 1.92510 1.91115 1.89809 1.90666 1.88442 1.92162 1.93074 1.92163 2.09407 2.08738 2.10174 2.10203 2.14796 2.03319 2.09724 2.09509 2.09073 2.09805 2.08148 2.10365 -2.88923 1.27968 -0.82147 3.10822 -1.09125 0.98311 3.13182 -0.99279 1.09580 3.12042 -0.02334 -3.12817 0.01397 1.30296 -2.81456 -0.79840 -2.79709 -0.63144 1.38473 -0.71823 1.44743 -2.81959 1.14361 -3.04897 -0.96273 -1.07078 1.01982 3.10606 -3.13415 -1.04354 1.04270 -0.99995 1.09783 -3.09568 1.19895 -2.98646 -0.89678 -3.04308 -0.94530 1.14437 -2.80408 0.34218 -0.24264 2.90362 2.92661 -1.19246 0.85210 0.79722 2.96133 -1.27729 -1.31046 0.85365 2.89821 2.88472 0.82369 -1.36496 -1.26501 2.95714 0.76849 0.84334 -1.21769 2.87685 -3.02357 1.10585 -0.97476 1.14388 -1.00988 -3.09050 -0.94235 -3.09611 1.10645 -0.91794 -3.02875 1.19893 3.10533 0.99452 -1.06099 1.08985 -1.02095 -3.07647 -0.48889 -2.58839 1.56505 1.70818 -0.39132 -2.52106 -2.51278 1.67090 -0.45884 -0.51968 2.73454 -2.74746 0.50676 1.49180 -1.53717 0.73827 -2.40113 2.78125 -0.35814 -1.28184 1.86195 -1.31276 1.75887 2.92562 -0.28594 0.73757 -2.47399 1.72520 -1.38649 -2.40131 0.77019 -0.28000 2.89150 -1.97362 1.16810 0.09334 -3.04813 2.21437 -0.92711 -0.94347 1.15908 -3.03901 -2.95287 -0.85032 1.23477 1.14508 -3.03555 -0.95046 -2.92786 0.21134 0.10522 -3.03877 2.92604 -0.28879 -0.10676 2.96159 3.08741 -0.00582 0.02421 -3.06902 0.13289 -3.08849 -3.00883 0.05298 3.11807 -0.00789 -0.02340 3.13381 2.90640 -0.28218 -0.26904 2.82556 3.02603 -0.03354 -0.04195 -3.10151 2.83460 -0.31180 -0.26024 2.87655 3.09827 -0.04387 -0.12380 3.01724 -0.01717 -3.14143 3.10910 -0.01517 -3.13777 0.00814 0.00437 -3.13291 0.02662 -3.11935 -3.13226 0.00496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000034 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.054593e-11 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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33 14 34 15 35 17 36 19 37 20 23 22 30 38 31 16 28 29 39 31 40 41 14 15 16 42 14 17 18 43 44 19 20 22 45 21 25 19 23 24 26 27 24 26 31 46 47 48 30 32 49 50 51 52 53 54 55 33 33 56 57 1.4207 0.9707 1.4451 0.9713 1.4473 0.9676 1.32 1.0349 1.2513 1.2646 1.2369 1.3547 0.969 1.2388 1.54 1.501 1.5015 1.0361 1.3697 1.0171 1.0106 1.5427 1.5303 1.53 1.0957 1.5447 1.5567 1.5133 1.0987 1.0956 1.524 1.576 1.5457 1.0884 1.5386 1.545 1.3812 1.4483 1.4317 1.4189 1.3972 1.4415 1.4782 1.4976 1.0927 1.0908 1.094 1.426 1.3935 1.0842 1.0896 1.0893 1.0873 1.0891 1.0876 1.0892 1.3996 1.3866 1.0854 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 14 15 17 19 30 16 16 16 28 28 29 31 31 40 14 14 14 15 15 16 14 14 14 17 17 18 1 1 1 12 12 13 2 2 2 12 12 19 10 10 10 12 12 22 3 3 3 13 13 21 13 13 19 4 4 15 5 5 15 17 17 26 7 7 16 6 6 18 20 20 22 17 17 17 46 46 47 21 21 23 21 21 32 10 10 10 50 50 51 10 10 10 53 53 54 8 8 26 9 9 11 27 27 33 30 30 32 1 2 3 4 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 35 36 37 38 28 29 39 29 39 39 40 41 41 15 16 42 16 42 42 17 18 43 18 43 43 12 13 44 13 44 44 12 19 20 19 20 20 12 22 45 22 45 45 13 21 25 21 25 25 19 23 23 15 18 18 15 24 24 26 27 27 16 24 24 18 26 26 22 31 31 46 47 48 47 48 48 23 30 30 32 49 49 50 51 52 51 52 52 53 54 55 54 55 55 26 33 33 11 24 24 33 56 56 32 57 57 104.6526 106.4527 108.3913 103.7335 108.5215 111.7626 113.3404 105.4417 110.074 106.9168 108.9697 116.4882 115.0307 119.3122 109.1795 110.9006 107.7296 110.5142 108.1583 110.2719 112.3743 108.8833 106.8475 115.6675 105.3217 107.2024 108.4866 113.5433 109.3633 108.8419 108.7503 107.7619 106.9256 108.6105 105.8099 110.6102 113.9036 110.675 110.7031 110.4079 105.9853 111.5941 110.9582 106.9842 105.8581 109.18 109.7975 114.4584 108.2695 109.1828 120.9942 121.2376 117.4679 113.5078 122.5762 123.9158 114.1092 125.4296 120.3256 123.3923 116.8467 119.761 115.721 127.2399 117.0132 120.1275 120.6252 119.1123 121.273 120.7982 117.8732 111.6043 109.8398 110.3981 108.5713 107.9542 108.3859 120.3109 118.3756 121.1516 120.9956 120.4694 118.5291 108.6503 108.3581 109.7584 110.2402 110.3001 109.5009 108.7527 109.2435 107.9691 110.1006 110.6233 110.1014 119.9812 119.5981 120.4207 120.4374 123.069 116.493 120.163 120.0397 119.7899 120.2094 119.2601 120.5301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 34 34 34 35 35 35 36 36 36 37 37 38 38 28 28 28 29 29 29 39 39 39 16 16 16 29 29 29 39 39 39 16 16 16 28 28 28 39 39 39 40 40 41 41 15 15 15 16 16 16 42 42 42 14 14 14 16 16 16 42 42 42 14 14 14 15 15 15 42 42 42 17 17 17 18 18 18 43 43 43 14 14 14 18 18 18 43 43 43 14 14 17 17 43 43 2 2 12 12 20 20 2 2 12 12 19 19 10 10 12 12 45 45 3 3 13 13 25 25 3 3 3 13 13 13 21 21 21 13 13 23 23 13 13 19 19 5 5 15 15 17 17 27 27 17 17 26 26 7 7 16 16 6 6 18 18 20 20 22 22 21 21 23 23 21 21 49 49 8 8 26 26 27 27 56 1 1 1 2 2 2 3 3 3 4 4 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32 14 14 14 15 15 15 17 17 17 19 19 30 30 16 16 16 16 16 16 16 16 16 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 31 31 31 31 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33 12 13 44 12 19 20 13 21 25 15 18 26 33 12 22 45 12 22 45 12 22 45 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 9 24 9 24 1 13 44 1 13 44 1 13 44 2 19 20 2 19 20 2 19 20 10 22 45 10 22 45 10 22 45 1 12 44 1 12 44 1 12 44 3 21 25 3 21 25 3 21 25 19 23 19 23 19 23 4 18 4 18 4 18 5 24 5 24 5 24 7 24 7 24 7 24 26 27 26 27 26 27 46 47 48 46 47 48 46 47 48 4 15 4 15 6 26 6 26 22 31 22 31 23 30 23 30 32 49 32 49 20 31 20 31 21 30 21 30 9 11 9 11 8 33 8 33 33 56 33 56 32 57 32 57 30 57 30 -165.5402 73.3203 -47.0667 178.0879 -62.5241 56.3277 179.4409 -56.8814 62.7859 178.7867 -1.3375 -179.2312 0.8001 74.6547 -161.2623 -45.7447 -160.2614 -36.1784 79.3392 -41.151 82.932 -161.5504 65.5246 -174.6927 -55.1598 -61.3508 58.432 177.9649 -179.5729 -59.7901 59.7428 -57.2935 62.9007 -177.3698 68.6941 -171.1116 -51.3821 -174.3563 -54.162 65.5675 -160.6623 19.605 -13.9023 166.365 167.6826 -68.323 48.8218 45.6773 169.6718 -73.1834 -75.084 48.9105 166.0552 165.2825 47.1938 -78.2061 -72.4796 169.4317 44.0318 48.3204 -69.7683 164.8318 -173.2379 63.3608 -55.8498 65.5395 -57.8618 -177.0723 -53.9929 -177.3942 63.3953 -52.5942 -173.5343 68.6935 177.9221 56.982 -60.7902 62.4438 -58.4962 -176.2684 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 436.24339999999967 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1.25595 1.26286 1.27193 1.28709 1.29674 1.30621 1.30822 1.31274 1.33296 1.33619 1.34413 1.35227 1.36286 1.36867 1.38497 1.39136 1.39904 1.40771 1.41387 1.42392 1.43313 1.44285 1.44560 1.44952 1.46416 1.48844 1.48936 1.50365 1.52676 1.53883 1.54055 1.55667 1.56556 1.56947 1.58069 1.58455 1.58523 1.59384 1.59895 1.60310 1.62397 1.63089 1.63692 1.64683 1.66056 1.66591 1.67639 1.68914 1.69371 1.69922 1.70468 1.70789 1.71845 1.72914 1.73444 1.74251 1.74832 1.75649 1.76325 1.76917 1.77249 1.78199 1.79054 1.80093 1.80335 1.81495 1.81747 1.82498 1.82784 1.83381 1.83677 1.84418 1.84849 1.85172 1.86237 1.86636 1.86948 1.88271 1.88797 1.89269 1.89565 1.90321 1.90625 1.91338 1.92469 1.92591 1.93548 1.93914 1.94314 1.95358 1.96277 1.96811 1.97343 1.98069 1.98583 1.99074 1.99370 2.00622 2.00826 2.01595 2.01961 2.02493 2.02728 2.03432 2.05192 2.05258 2.05821 2.05928 2.06639 2.07266 2.07788 2.08340 2.08912 2.09427 2.10041 2.11828 2.12279 2.13838 2.14369 2.14906 2.15026 2.15956 2.17112 2.18030 2.18425 2.18769 2.20398 2.20907 2.22712 2.23538 2.25164 2.27147 2.29043 2.29271 2.29991 2.30920 2.32123 2.33017 2.33290 2.34494 2.35525 2.35795 2.36536 2.37093 2.37193 2.38116 2.38767 2.39195 2.39621 2.40037 2.40639 2.41313 2.41647 2.42456 2.43749 2.44345 2.44898 2.45801 2.47525 2.48266 2.49071 2.49490 2.50557 2.51470 2.52234 2.53026 2.53477 2.54405 2.54765 2.55244 2.56142 2.56370 2.57290 2.57627 2.57876 2.58452 2.59957 2.61445 2.61694 2.62384 2.63730 2.64187 2.64416 2.65177 2.65650 2.66866 2.67227 2.67489 2.68086 2.68880 2.69310 2.70188 2.71291 2.72166 2.72364 2.73173 2.73218 2.74432 2.74635 2.75026 2.75798 2.76609 2.77374 2.79494 2.81037 2.81492 2.81714 2.83085 2.83646 2.85243 2.85656 2.86432 2.86799 2.87134 2.89105 2.89329 2.89677 2.91547 2.92171 2.93873 2.95320 2.95593 2.96802 2.98091 2.98790 2.99029 3.00210 3.01298 3.03372 3.04060 3.05242 3.06043 3.07780 3.08552 3.08793 3.09724 3.13206 3.15577 3.16903 3.20128 3.20602 3.21240 3.22566 3.24575 3.25682 3.27099 3.28434 3.32347 3.35041 3.39255 3.39752 3.40115 3.40890 3.42466 3.43214 3.44253 3.44524 3.45689 3.47140 3.48683 3.50143 3.50517 3.52973 3.54553 3.55259 3.57941 3.59631 3.79677 3.98134 4.02670 4.06479 4.07695 4.09121 4.10222 4.13827 4.15372 4.18323 4.20353 4.25018 4.26964 4.29278 4.30654 4.34834 4.39506 4.45465 4.47283 4.49135 4.49811 4.50873 4.52896 4.55455 4.63507 4.67132 4.68472 4.72178 4.80328 4.83583 4.85353 4.93449 4.99951 5.07104 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 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.588357 -0.574479 -0.576745 -0.568440 -0.602476 -0.607263 -0.565028 -0.539947 -0.594545 -0.453285 -0.632951 -0.156321 -0.152505 0.213098 0.146191 -0.005294 0.177642 0.000966 0.338551 0.386696 0.101692 0.343843 0.352907 -0.105685 -0.330239 0.030515 -0.164150 -0.201674 -0.191228 0.290710 0.517951 -0.093253 -0.138064 0.332671 0.348023 0.329733 0.381651 0.345502 0.358766 0.287697 0.262581 0.134715 0.132686 0.114122 0.158010 0.112996 0.122187 0.122059 0.108627 0.180028 0.175240 0.173009 0.176946 0.175166 0.167278 0.122369 0.119102 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.8462 4.4416 -2.7999 14.8083 -220.4754 -181.6979 -114.5981 -9.1257 -37.5453 -32.7972 -48.2183 -9.4407 57.6590 -9.1257 -37.5453 -32.7972 -341.8782 -63.5748 -97.0367 -67.8099 -189.0698 65.1747 -41.3996 69.2591 -36.4748 19.7280 -9092.1652 -3947.5505 -4359.4605 -1450.2430 1900.7709 -962.9551 479.1786 1463.5083 450.5288 -1839.4694 -1710.4001 -1093.9270 -45.9137 381.8264 -4.2004 0 -1639.3553751 3.254E-9 1.436E-6 -35.8491087,-7.0189602,42.868069,-6.7847338,-27.913988,-24.3838939 C01 [X(C22H24N2O9)] -5.4475254 1.7474701 -1.1015691 0.000000655 -0.000000954 0.000000473 -0.000002492 0.000001595 -0.000000832 0.000002073 -0.000001590 0.000000743 -0.000001584 0.000000596 -0.000000182 -0.000000630 0.000000917 -0.000002258 -0.000000082 -0.000000371 -0.000000429 -0.000000045 0.000000726 -0.000001128 0.000000883 -0.000001195 0.000000293 0.000000061 -0.000000347 -0.000003317 -0.000001595 0.000000441 -0.000001573 -0.000000763 0.000000223 -0.000003988 -0.000000561 0.000000809 -0.000000613 0.000000604 0.000000209 0.000000853 0.000000411 0.000001003 0.000000827 -0.000000383 0.000000362 -0.000000060 -0.000000799 0.000000111 0.000001952 0.000000729 -0.000000542 0.000001000 -0.000000680 -0.000000574 0.000000323 -0.000000970 -0.000000199 -0.000000886 -0.000001070 -0.000000827 -0.000002072 0.000001747 -0.000001019 0.000001386 -0.000000990 -0.000001018 -0.000002038 0.000000719 0.000000767 0.000000130 -0.000000586 0.000001154 -0.000001606 0.000001605 -0.000000743 0.000002580 0.000000905 -0.000000729 0.000000999 0.000002407 -0.000001351 0.000001518 -0.000002313 0.000002156 0.000000719 -0.000001774 0.000001203 -0.000001280 0.000001372 0.000000128 0.000001197 -0.000000412 -0.000000763 -0.000002547 0.000002615 -0.000001406 0.000001808 0.000002330 -0.000001413 0.000001111 0.000001075 -0.000000761 0.000001040 -0.000002027 0.000000738 -0.000001089 0.000002309 -0.000001196 0.000000827 -0.000000208 0.000001034 -0.000000914 0.000001162 -0.000000548 0.000000614 -0.000001846 0.000001866 -0.000000401 -0.000000244 -0.000000109 -0.000003440 -0.000000295 -0.000000552 -0.000004301 -0.000000931 0.000000783 0.000000672 0.000000092 0.000000096 0.000001441 0.000000595 -0.000000396 -0.000000314 -0.000000769 0.000000505 0.000000193 0.000001970 -0.000000952 0.000002547 0.000001227 -0.000000563 0.000002315 0.000001091 -0.000000456 0.000002857 0.000002745 -0.000001479 0.000001940 -0.000001861 0.000001238 0.000001053 -0.000002869 0.000001815 0.000000511 -0.000001934 0.000001234 0.000000974 -0.000001646 0.000001012 -0.000000474 -0.000001913 0.000001032 -0.000001602 -0.000002859 0.000001633 -0.000000892 0.000003291 -0.000001940 0.000001993 0.000002459 -0.000001393 0.000001346 436.24339999999967 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;10;11;1;2;3;4;5;6;7;8;9;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nO0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0929,2.7991,.6249;.5207,-.3111,-2.9729;-.6392,1.1249,2.8384;-.4541,-2.3047,-1.4654;2.2733,-1.8095,-1.1659;-2.0978,-2.9563,.2017;3.3873,2.7753,-.4901;-3.7632,-3.7399,2.011;5.4028,.8588,-.6449;1.5807,2.2085,-3.154;4.6906,-1.2473,-.2126;.246,1.2889,-1.2171;-1.3733,.6736,.6008;-.0564,1.4189,.2901;.5924,-.167,-1.5367;1.3933,2.215,-1.6255;-1.8422,.8864,2.0698;-1.2367,-.7672,.1585;-.4215,-1.1114,-.902;2.0607,-.5767,-1.1368;-2.6007,-.3073,2.6756;2.7134,1.8309,-.919;-2.0563,-1.8115,.7375;3.043,.4287,-.8648;-2.7474,2.1377,2.1128;-2.7645,-1.5486,2.0081;-3.1447,-.1282,3.9501;.5045,2.9898,-3.8499;2.9333,2.6934,-3.5897;-3.5438,-2.561,2.6414;4.4637,.0541,-.5745;-3.8725,-1.1427,4.5688;-4.0853,-2.3463,3.914;-.0496,2.8178,1.5944;.7715,-1.2285,-3.1702;-.8905,1.2715,3.7612;-1.1637,-2.8176,-.9136;-4.317,-4.295,2.5804;1.4688,1.2193,-3.4414;3.968,-1.9194,-.459;5.6597,-1.5336,-.2315;-.6664,1.5509,-1.7643;-2.1534,1.1323,-.0224;.7456,.9295,.8537;1.1762,3.2466,-1.3545;-2.954,2.4497,3.1394;-2.2629,2.9632,1.5897;-3.7041,1.9332,1.6234;-3.0203,.813,4.4736;.601,4.0391,-3.5725;.6346,2.8706,-4.9248;-.472,2.6107,-3.5582;3.0873,3.6984,-3.1994;3.6964,2.0215,-3.2036;2.9541,2.6973,-4.6786;-4.2883,-.9867,5.5592;-4.6694,-3.1339,4.3825; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.24339999999967 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;10;11;1;2;3;4;5;6;7;8;9;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nO0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0929,2.7991,.6249;.5207,-.3111,-2.9729;-.6392,1.1249,2.8384;-.4541,-2.3047,-1.4654;2.2733,-1.8095,-1.1659;-2.0978,-2.9563,.2017;3.3873,2.7753,-.4901;-3.7632,-3.7399,2.011;5.4028,.8588,-.6449;1.5807,2.2085,-3.154;4.6906,-1.2473,-.2126;.246,1.2889,-1.2171;-1.3733,.6736,.6008;-.0564,1.4189,.2901;.5924,-.167,-1.5367;1.3933,2.215,-1.6255;-1.8422,.8864,2.0698;-1.2367,-.7672,.1585;-.4215,-1.1114,-.902;2.0607,-.5767,-1.1368;-2.6007,-.3073,2.6756;2.7134,1.8309,-.919;-2.0563,-1.8115,.7375;3.043,.4287,-.8648;-2.7474,2.1377,2.1128;-2.7645,-1.5486,2.0081;-3.1447,-.1282,3.9501;.5045,2.9898,-3.8499;2.9333,2.6934,-3.5897;-3.5438,-2.561,2.6414;4.4637,.0541,-.5745;-3.8725,-1.1427,4.5688;-4.0853,-2.3463,3.914;-.0496,2.8178,1.5944;.7715,-1.2285,-3.1702;-.8905,1.2715,3.7612;-1.1637,-2.8176,-.9136;-4.317,-4.295,2.5804;1.4688,1.2193,-3.4413;3.968,-1.9194,-.459;5.6597,-1.5336,-.2315;-.6664,1.5509,-1.7643;-2.1534,1.1323,-.0224;.7456,.9295,.8537;1.1762,3.2466,-1.3545;-2.954,2.4497,3.1394;-2.2629,2.9632,1.5897;-3.7041,1.9332,1.6234;-3.0203,.813,4.4736;.601,4.0391,-3.5725;.6346,2.8706,-4.9248;-.472,2.6107,-3.5582;3.0873,3.6984,-3.1994;3.6964,2.0215,-3.2036;2.9541,2.6973,-4.6786;-4.2883,-.9867,5.5592;-4.6694,-3.1339,4.3825; NEW-compound opt 6-31G** 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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33 14 34 15 35 17 36 19 37 20 23 22 30 38 31 16 28 29 39 31 40 41 14 15 16 42 14 17 18 43 44 19 20 22 45 21 25 19 23 24 26 27 24 26 31 46 47 48 30 32 49 50 51 52 53 54 55 33 33 56 57 1.4207 0.9707 1.4451 0.9713 1.4473 0.9676 1.32 1.0349 1.2513 1.2646 1.2369 1.3547 0.969 1.2388 1.54 1.501 1.5015 1.0361 1.3697 1.0171 1.0106 1.5427 1.5303 1.53 1.0957 1.5447 1.5567 1.5133 1.0987 1.0956 1.524 1.576 1.5457 1.0884 1.5386 1.545 1.3812 1.4483 1.4317 1.4189 1.3972 1.4415 1.4782 1.4976 1.0927 1.0908 1.094 1.426 1.3935 1.0842 1.0896 1.0893 1.0873 1.0891 1.0876 1.0892 1.3996 1.3866 1.0854 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 14 15 17 19 30 16 16 16 28 28 29 31 31 40 14 14 14 15 15 16 14 14 14 17 17 18 1 1 1 12 12 13 2 2 2 12 12 19 10 10 10 12 12 22 3 3 3 13 13 21 13 13 19 4 4 15 5 5 15 17 17 26 7 7 16 6 6 18 20 20 22 17 17 17 46 46 47 21 21 23 21 21 32 10 10 10 50 50 51 10 10 10 53 53 54 8 8 26 9 9 11 27 27 33 30 30 32 1 2 3 4 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 35 36 37 38 28 29 39 29 39 39 40 41 41 15 16 42 16 42 42 17 18 43 18 43 43 12 13 44 13 44 44 12 19 20 19 20 20 12 22 45 22 45 45 13 21 25 21 25 25 19 23 23 15 18 18 15 24 24 26 27 27 16 24 24 18 26 26 22 31 31 46 47 48 47 48 48 23 30 30 32 49 49 50 51 52 51 52 52 53 54 55 54 55 55 26 33 33 11 24 24 33 56 56 32 57 57 104.6526 106.4527 108.3913 103.7335 108.5215 111.7626 113.3404 105.4417 110.074 106.9168 108.9697 116.4882 115.0307 119.3122 109.1795 110.9006 107.7296 110.5142 108.1583 110.2719 112.3743 108.8833 106.8475 115.6675 105.3217 107.2024 108.4866 113.5433 109.3633 108.8419 108.7503 107.7619 106.9256 108.6105 105.8099 110.6102 113.9036 110.675 110.7031 110.4079 105.9853 111.5941 110.9582 106.9842 105.8581 109.18 109.7975 114.4584 108.2695 109.1828 120.9942 121.2376 117.4679 113.5078 122.5762 123.9158 114.1092 125.4296 120.3256 123.3923 116.8467 119.761 115.721 127.2399 117.0132 120.1275 120.6252 119.1123 121.273 120.7982 117.8732 111.6043 109.8398 110.3981 108.5713 107.9542 108.3859 120.3109 118.3756 121.1516 120.9956 120.4694 118.5291 108.6503 108.3581 109.7584 110.2402 110.3001 109.5009 108.7527 109.2435 107.9691 110.1006 110.6233 110.1014 119.9812 119.5981 120.4207 120.4374 123.069 116.493 120.163 120.0397 119.7899 120.2094 119.2601 120.5301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 34 34 34 35 35 35 36 36 36 37 37 38 38 28 28 28 29 29 29 39 39 39 16 16 16 29 29 29 39 39 39 16 16 16 28 28 28 39 39 39 40 40 41 41 15 15 15 16 16 16 42 42 42 14 14 14 16 16 16 42 42 42 14 14 14 15 15 15 42 42 42 17 17 17 18 18 18 43 43 43 14 14 14 18 18 18 43 43 43 14 14 17 17 43 43 2 2 12 12 20 20 2 2 12 12 19 19 10 10 12 12 45 45 3 3 13 13 25 25 3 3 3 13 13 13 21 21 21 13 13 23 23 13 13 19 19 5 5 15 15 17 17 27 27 17 17 26 26 7 7 16 16 6 6 18 18 20 20 22 22 21 21 23 23 21 21 49 49 8 8 26 26 27 27 56 56 1 1 1 2 2 2 3 3 3 4 4 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32 32 14 14 14 15 15 15 17 17 17 19 19 30 30 16 16 16 16 16 16 16 16 16 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 31 31 31 31 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33 33 12 13 44 12 19 20 13 21 25 15 18 26 33 12 22 45 12 22 45 12 22 45 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 9 24 9 24 1 13 44 1 13 44 1 13 44 2 19 20 2 19 20 2 19 20 10 22 45 10 22 45 10 22 45 1 12 44 1 12 44 1 12 44 3 21 25 3 21 25 3 21 25 19 23 19 23 19 23 4 18 4 18 4 18 5 24 5 24 5 24 7 24 7 24 7 24 26 27 26 27 26 27 46 47 48 46 47 48 46 47 48 4 15 4 15 6 26 6 26 22 31 22 31 23 30 23 30 32 49 32 49 20 31 20 31 21 30 21 30 9 11 9 11 8 33 8 33 33 56 33 56 32 57 32 57 30 57 30 57 -165.5402 73.3203 -47.0667 178.0879 -62.5241 56.3277 179.4409 -56.8814 62.7859 178.7867 -1.3375 -179.2312 0.8001 74.6547 -161.2623 -45.7447 -160.2614 -36.1784 79.3392 -41.151 82.932 -161.5504 65.5246 -174.6927 -55.1598 -61.3508 58.432 177.9649 -179.5729 -59.7901 59.7428 -57.2935 62.9007 -177.3698 68.6941 -171.1116 -51.3821 -174.3563 -54.162 65.5675 -160.6623 19.605 -13.9023 166.365 167.6826 -68.323 48.8218 45.6773 169.6718 -73.1834 -75.084 48.9105 166.0552 165.2825 47.1938 -78.2061 -72.4796 169.4317 44.0318 48.3204 -69.7683 164.8318 -173.2379 63.3608 -55.8498 65.5395 -57.8618 -177.0723 -53.9929 -177.3942 63.3953 -52.5942 -173.5343 68.6935 177.9221 56.982 -60.7902 62.4438 -58.4962 -176.2684 -28.0114 -148.3037 89.6708 97.8715 -22.4208 -144.4463 -143.9719 95.7358 -26.2897 -29.7754 156.6778 -157.4178 29.0354 85.4736 -88.0732 42.2991 -137.5747 159.3538 -20.5201 -73.4444 106.6817 -75.2159 100.7751 167.625 -16.384 42.2594 -141.7495 98.8466 -79.4397 -137.5848 44.1289 -16.0429 165.6708 -113.08 66.9268 5.348 -174.6452 126.8736 -53.1195 -54.0577 66.4098 -174.1233 -169.1878 -48.7203 70.7466 65.6079 -173.9246 -54.4577 -167.7539 12.1089 6.0284 -174.1088 167.6497 -16.5468 -6.1166 169.687 176.8962 -0.3334 1.388 -175.8416 7.6137 -176.9573 -172.3933 3.0357 178.6524 -0.4523 -1.341 179.5543 166.5239 -16.168 -15.4155 161.8926 173.3789 -1.9214 -2.4032 -177.7035 162.4104 -17.8646 -14.911 164.814 177.5179 -2.5136 -7.0933 172.8752 -0.9836 -179.9909 178.138 -0.8692 -179.7812 0.4662 0.2502 -179.5024 1.5251 -178.7254 -179.4651 0.2843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00172 0.00191 0.00265 0.00315 0.00393 0.00440 0.00458 0.00547 0.00570 0.00663 0.00864 0.00912 0.01025 0.01086 0.01228 0.01368 0.01397 0.01567 0.01647 0.01706 0.01961 0.02009 0.02150 0.02169 0.02358 0.02519 0.02713 0.02868 0.03000 0.03215 0.03456 0.03686 0.03752 0.03916 0.04071 0.04195 0.04422 0.04523 0.04556 0.04670 0.04703 0.04743 0.04797 0.04803 0.04832 0.04881 0.04906 0.05067 0.05193 0.05525 0.05603 0.05688 0.06162 0.06432 0.06839 0.07094 0.07184 0.08613 0.09533 0.10027 0.10695 0.10912 0.11070 0.11378 0.12278 0.12395 0.12449 0.12643 0.12728 0.13483 0.13527 0.13644 0.13750 0.14779 0.15372 0.15507 0.16108 0.16230 0.16608 0.16790 0.17026 0.17293 0.17490 0.17692 0.17973 0.18091 0.18460 0.18768 0.18867 0.19047 0.19409 0.19431 0.19596 0.20062 0.20378 0.20531 0.20621 0.20885 0.20979 0.21753 0.22145 0.23104 0.23410 0.23973 0.24859 0.26133 0.26596 0.26817 0.27153 0.27464 0.28616 0.29203 0.30267 0.30323 0.30809 0.31111 0.31612 0.31773 0.32171 0.32362 0.32799 0.32843 0.33460 0.34093 0.34533 0.34902 0.35090 0.35243 0.35354 0.35414 0.35503 0.35585 0.35911 0.36047 0.36131 0.36275 0.36717 0.36753 0.36979 0.38165 0.38360 0.38785 0.39219 0.41391 0.41843 0.44800 0.45547 0.45961 0.46832 0.47399 0.48284 0.50953 0.51124 0.51196 0.51431 0.52034 0.54038 0.64147 0.68500 0.69633 0.75459 0.77606 0.82563 1.06964 Angle between quadratic step and forces= 76.42 degrees. 1 2 0.00001535 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.68472 1.83434 2.73089 1.83551 2.73508 1.82849 2.49440 1.95564 2.36469 2.38984 2.33740 2.55999 1.83121 2.34097 2.91014 2.83644 2.83748 1.95789 2.58841 1.92209 1.90984 2.91535 2.89191 2.89120 2.07064 2.91907 2.94171 2.85970 2.07632 2.07046 2.87994 2.97814 2.92098 2.05686 2.90758 2.91955 2.61011 2.73689 2.70547 2.68129 2.64041 2.72396 2.79338 2.83012 2.06488 2.06128 2.06729 2.69468 2.63326 2.04876 2.05910 2.05845 2.05478 2.05802 2.05521 2.05820 2.64493 2.62033 2.05108 2.05359 1.82653 1.85795 1.89179 1.81049 1.89406 1.95063 1.97816 1.84031 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-1.53717 0.73827 -2.40112 2.78125 -0.35814 -1.28184 1.86196 -1.31276 1.75886 2.92561 -0.28595 0.73757 -2.47399 1.72519 -1.38650 -2.40132 0.77018 -0.28001 2.89149 -1.97361 1.16810 0.09335 -3.04813 2.21437 -0.92710 -0.94348 1.15908 -3.03902 -2.95288 -0.85032 1.23477 1.14508 -3.03555 -0.95046 -2.92787 0.21133 0.10521 -3.03878 2.92605 -0.28878 -0.10675 2.96160 3.08741 -0.00582 0.02422 -3.06902 0.13289 -3.08848 -3.00883 0.05299 3.11807 -0.00790 -0.02341 3.13381 2.90640 -0.28218 -0.26904 2.82557 3.02602 -0.03355 -0.04196 -3.10152 2.83459 -0.31180 -0.26024 2.87655 3.09827 -0.04388 -0.12381 3.01724 -0.01717 -3.14144 3.10909 -0.01517 -3.13777 0.00814 0.00437 -3.13291 0.02662 -3.11935 -3.13226 0.00496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000073 0.000015 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.327311e-11 6-31G(d,p) (6D, 7F) 57 57 57 1.00e+00 60 F 0.2418493 0.0859104 0.0805534 1 -1639.35537505 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 3.43D+02 8.31D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 7.01D+01 1.19D+00. 171 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 5.95D-01 7.95D-02. 171 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 2.07D-03 3.69D-03. 171 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 4.30D-06 1.56D-04. 138 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 5.13D-09 4.70D-06. 25 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 4.70D-12 1.20D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 4.38D-15 5.12D-09. 1 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 7.81D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1022 with 174 vectors. Isotropic polarizability for W= 0.000000 374.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT103311.200S Fri Oct 1 17:36:14 2021 -19.14355 -19.12060 -19.11583 -19.09202 -14.46234 -14.32362 -10.28360 -10.27732 -10.27395 -10.27287 -10.27271 -10.26776 -10.26604 -10.26415 -10.25237 -10.25104 -10.24689 -10.24333 -10.22060 -10.21888 -10.21295 -10.20847 -10.20777 -10.19970 -10.19715 -10.19616 -10.17972 -10.17613 -1.08587 -1.07477 -1.05515 -1.04168 -1.02801 -1.02648 -1.02271 -1.01697 -1.00668 -1.00097 -0.87431 -0.87382 -0.85872 -0.82218 -0.78398 -0.77385 -0.76143 -0.75065 -0.74664 -0.73718 -0.72141 -0.68801 -0.66294 -0.65735 -0.64848 -0.62331 -0.61565 -0.59892 -0.59524 -0.57662 -0.56461 -0.55835 -0.55176 -0.54045 -0.53581 -0.52173 -0.51416 -0.51132 -0.50481 -0.49321 -0.49182 -0.48443 -0.47554 -0.46859 -0.46133 -0.45363 -0.44844 -0.44177 -0.43992 -0.43785 -0.43611 -0.43161 -0.42719 -0.42563 -0.41914 -0.41515 -0.41315 -0.40736 -0.40572 -0.40329 -0.39948 -0.39609 -0.39235 -0.38924 -0.38768 -0.38307 -0.37746 -0.37684 -0.36597 -0.35877 -0.35618 -0.35462 -0.34805 -0.34517 -0.33971 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1.63692 1.64683 1.66056 1.66591 1.67639 1.68914 1.69371 1.69922 1.70468 1.70789 1.71845 1.72914 1.73444 1.74251 1.74832 1.75649 1.76325 1.76917 1.77249 1.78199 1.79054 1.80093 1.80335 1.81495 1.81747 1.82498 1.82784 1.83381 1.83677 1.84418 1.84849 1.85172 1.86237 1.86636 1.86948 1.88271 1.88797 1.89269 1.89565 1.90321 1.90625 1.91338 1.92469 1.92591 1.93548 1.93914 1.94314 1.95358 1.96277 1.96811 1.97343 1.98069 1.98583 1.99074 1.99370 2.00622 2.00826 2.01595 2.01961 2.02493 2.02728 2.03432 2.05192 2.05258 2.05821 2.05928 2.06639 2.07266 2.07788 2.08340 2.08912 2.09427 2.10041 2.11828 2.12279 2.13838 2.14369 2.14906 2.15026 2.15956 2.17112 2.18030 2.18425 2.18769 2.20398 2.20907 2.22712 2.23538 2.25164 2.27147 2.29043 2.29271 2.29991 2.30920 2.32123 2.33017 2.33290 2.34494 2.35525 2.35795 2.36536 2.37093 2.37193 2.38116 2.38767 2.39195 2.39621 2.40037 2.40639 2.41313 2.41647 2.42456 2.43749 2.44345 2.44898 2.45801 2.47525 2.48266 2.49071 2.49490 2.50557 2.51470 2.52234 2.53026 2.53477 2.54405 2.54765 2.55244 2.56142 2.56370 2.57290 2.57627 2.57876 2.58452 2.59957 2.61445 2.61694 2.62384 2.63730 2.64187 2.64416 2.65177 2.65650 2.66866 2.67227 2.67489 2.68086 2.68880 2.69310 2.70188 2.71291 2.72166 2.72364 2.73173 2.73218 2.74432 2.74635 2.75026 2.75798 2.76609 2.77374 2.79494 2.81037 2.81492 2.81714 2.83085 2.83646 2.85243 2.85656 2.86432 2.86799 2.87134 2.89105 2.89329 2.89677 2.91547 2.92171 2.93873 2.95320 2.95593 2.96802 2.98091 2.98790 2.99029 3.00210 3.01298 3.03372 3.04060 3.05242 3.06043 3.07780 3.08552 3.08793 3.09724 3.13206 3.15577 3.16903 3.20128 3.20602 3.21240 3.22566 3.24575 3.25682 3.27099 3.28434 3.32347 3.35041 3.39255 3.39752 3.40115 3.40890 3.42466 3.43214 3.44252 3.44524 3.45689 3.47140 3.48683 3.50143 3.50517 3.52973 3.54553 3.55259 3.57941 3.59631 3.79677 3.98134 4.02670 4.06479 4.07695 4.09121 4.10222 4.13827 4.15372 4.18323 4.20353 4.25018 4.26964 4.29278 4.30654 4.34834 4.39506 4.45465 4.47283 4.49135 4.49811 4.50873 4.52896 4.55455 4.63507 4.67132 4.68472 4.72178 4.80328 4.83583 4.85353 4.93449 4.99951 5.07104 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 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.588357 -0.574479 -0.576745 -0.568441 -0.602476 -0.607264 -0.565029 -0.539947 -0.594545 -0.453285 -0.632950 -0.156320 -0.152505 0.213098 0.146191 -0.005294 0.177642 0.000966 0.338552 0.386697 0.101691 0.343845 0.352908 -0.105686 -0.330239 0.030515 -0.164150 -0.201674 -0.191228 0.290710 0.517951 -0.093253 -0.138063 0.332670 0.348023 0.329733 0.381652 0.345502 0.358766 0.287697 0.262581 0.134715 0.132686 0.114122 0.158010 0.112996 0.122187 0.122059 0.108627 0.180028 0.175240 0.173009 0.176946 0.175166 0.167278 0.122369 0.119102 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.255686 -0.226456 -0.247012 -0.186789 -0.602476 -0.607264 -0.565029 -0.194445 -0.594545 -0.094519 -0.082672 -0.021605 -0.019819 0.327220 0.146191 0.152716 0.177642 0.000966 0.338552 0.386697 0.101691 0.343845 0.352908 -0.105686 0.027002 0.030515 -0.055523 0.326603 0.328162 0.290710 0.517951 0.029116 -0.018961 0.00000 359.675 53.891 397.172 -88.728 -2.934 366.087 387.477 68.383 503.644 -75.010 31.652 417.768 -3.1763 0.0006 0.0006 0.0009 4.6790 8.7033 20.6282 30.7271 40.0355 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4872 30.6807 39.9915 49.4822 54.6370 68.9135 79.1615 91.7648 101.4403 114.5992 137.8940 149.4178 181.0032 192.6606 194.3171 207.0684 214.1660 219.5637 238.2525 254.3128 272.3082 275.5742 286.0138 291.7201 298.4624 304.6048 316.7680 319.2085 328.7023 342.3350 349.1468 357.4539 368.5279 370.8768 394.9438 413.4446 420.6078 430.5077 440.1782 445.9586 449.2086 455.0453 464.0679 490.3978 494.2008 505.3494 508.6425 514.2571 544.6102 546.8439 564.5140 567.5547 592.6910 597.6221 637.8105 649.7798 659.5722 668.8948 695.5717 706.8037 722.8986 741.8529 756.3585 769.4067 779.0976 791.9319 806.4240 812.2746 836.9927 857.4574 871.9748 883.1813 891.5385 921.7089 958.5949 965.7182 975.6157 986.9674 1004.5837 1010.7037 1012.8366 1017.8235 1044.0788 1066.0881 1067.8319 1076.6135 1098.1719 1104.2940 1112.4822 1125.1334 1139.0425 1142.2100 1145.6926 1166.0361 1178.4287 1201.6111 1202.7721 1211.7983 1225.8406 1250.0539 1255.3535 1267.2553 1285.9455 1287.8432 1304.3423 1311.6730 1322.7177 1331.4282 1340.7597 1343.7523 1349.7998 1359.9227 1364.4476 1373.6650 1383.2854 1386.0735 1396.6638 1415.4996 1423.4105 1444.6761 1452.0056 1457.5213 1464.7697 1474.4891 1484.3999 1492.9513 1495.1155 1500.8068 1504.6713 1508.1422 1512.9847 1519.1934 1523.4481 1566.3296 1617.1809 1632.0088 1639.3042 1649.2241 1655.7471 1676.9364 1731.9749 2556.3023 3014.9958 3056.3015 3061.8432 3069.1569 3100.4861 3102.4078 3133.5521 3158.4718 3158.9535 3184.2530 3194.4629 3198.9210 3201.4782 3207.9956 3210.7837 3215.4809 3249.5298 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