Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 21-Nov-2025 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 500.38329999999974 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;9;10;11;12;13;14;15;16;3;4;5;6;7;8;1;2;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nS0S0O0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.276,-.371,1.562;-4.656,-2.293,-2.492;-1.348,2.717,-1.513;.986,.881,-3.277;2.28,2.601,-2.502;-4.133,2.24,.015;5.736,-3.122,1.866;-5.095,.987,2.69;.276,1.538,-.28;-2.449,.922,.983;4.61,-.011,-.3;5.685,-.932,.019;7.697,-.754,1.26;-5.375,-.05,1.789;-5.745,-1.996,-.167;-6.477,-3.885,-1.386;.091,1.379,1.149;-1.351,1.885,.919;-.876,2.193,-.531;1.355,1.084,-.968;2.21,.192,-.417;1.996,-.446,.954;3.447,-.349,-1.095;1.562,1.572,-2.397;-3.722,1.208,.521;4.843,1.232,.258;6.563,-.194,.784;5.765,-2.307,-.4;6.062,1.15,.946;-4.684,.061,.696;5.114,-3.259,.595;-4.858,-.953,-.349;-4.175,-.945,-1.547;-5.722,-2.765,-1.233;-5.889,.79,3.85;.714,2.063,1.738;-1.584,2.791,1.492;2.249,-1.51,.915;2.645,.026,1.698;-2.286,.001,1.382;3.608,.06,-2.097;3.347,-1.433,-1.202;4.179,2.076,.141;6.824,-2.554,-.524;5.305,-2.393,-1.388;6.569,1.926,1.502;4.048,-3.042,.709;5.229,-4.294,.258;8.355,-.223,1.821;7.946,-1.725,1.104;5.294,-3.746,2.467;-3.44,-.243,-1.914;-6.952,.82,3.594;-5.642,-.166,4.322;-5.675,1.595,4.557;-6.428,-4.451,-2.227;-7.119,-4.199,-.666; g16 /usr/local/g16/l1.exe "/home/sgervasoni/cefoselis_0/geom/Gau-1142835.inp" -scrdir="/home/sgervasoni/cefoselis_0/geom/" NProcShared=48 Mem=54Gb 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 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 26 27 28 28 28 29 30 31 31 32 33 35 35 35 17 22 33 34 19 24 24 25 31 51 14 35 17 19 20 18 25 40 12 23 26 27 28 27 49 50 30 32 34 34 56 57 18 36 19 37 21 24 22 23 38 39 41 42 30 29 43 29 31 44 45 46 32 47 48 33 52 53 54 55 1.8076 1.8258 1.7151 1.7159 1.209 1.2584 1.2591 1.2206 1.4217 0.9726 1.402 1.4195 1.4497 1.3488 1.3578 1.4619 1.3841 1.0169 1.4511 1.4487 1.3823 1.3787 1.4396 1.3513 1.0147 1.0145 1.2979 1.3812 1.3146 1.3594 1.0149 1.0145 1.5454 1.0968 1.5566 1.097 1.3529 1.5242 1.5272 1.5108 1.0944 1.0943 1.0942 1.0938 1.5072 1.4022 1.0802 1.4435 1.5232 1.0945 1.0932 1.0809 1.4665 1.0938 1.0945 1.379 1.0806 1.0938 1.0944 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 33 31 14 17 17 19 18 18 25 12 12 23 11 11 27 27 27 49 8 32 34 34 56 1 1 1 9 9 18 10 10 10 17 17 19 3 3 9 9 9 21 20 20 22 1 1 1 21 21 38 11 11 11 21 21 41 4 4 5 6 6 10 11 11 29 12 12 13 12 12 12 31 31 44 26 26 27 14 14 25 7 7 7 28 28 47 15 15 30 2 2 32 2 2 15 8 8 8 53 53 54 1 2 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 22 34 51 35 19 20 20 25 40 40 23 26 26 27 28 28 49 50 50 30 34 56 57 57 9 18 36 18 36 36 17 19 37 19 37 37 9 18 18 21 24 24 22 23 23 21 38 39 38 39 39 21 41 42 41 42 42 5 20 20 10 30 30 29 43 43 13 29 29 31 44 45 44 45 45 27 46 46 25 32 32 28 47 48 47 48 48 30 33 33 32 52 52 15 16 16 53 54 55 54 55 55 93.4455 89.2065 106.9653 108.1087 97.3373 124.347 138.3149 122.6882 119.5658 117.746 124.5601 110.9239 124.516 104.7156 125.6889 129.5955 121.4698 123.2603 115.2598 111.8159 108.8831 121.7317 121.7777 116.4906 108.5633 116.5191 115.0208 86.3569 112.8601 113.9382 118.5959 113.5984 111.2013 85.336 113.0076 112.8273 134.0345 136.323 89.4954 121.084 118.4199 120.4725 123.538 124.8042 111.5919 114.4418 105.6398 108.335 109.9848 110.3063 107.847 109.1156 107.2893 110.9943 113.4275 108.8995 107.1159 130.6496 114.6866 114.6638 128.5164 118.4649 113.0182 106.9796 123.7278 129.2884 120.5333 109.8555 129.6112 112.5238 107.5951 108.3476 110.2733 111.1835 106.6779 107.5254 128.1842 124.2897 120.178 118.5424 121.2788 109.6813 108.3063 108.6884 111.1376 110.1802 108.7887 120.2946 115.9068 123.7985 109.5847 120.9452 129.4701 116.4189 119.2823 124.2988 110.3984 110.3308 108.4819 110.1351 108.7597 108.6829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 17 17 17 34 34 33 33 51 51 51 35 14 14 14 19 19 19 20 20 20 17 17 20 20 17 17 19 19 25 25 25 40 40 40 18 18 40 40 23 23 26 26 12 12 12 26 26 26 12 12 23 23 11 11 28 28 11 11 11 27 27 27 49 49 50 50 8 8 34 34 32 32 56 56 57 57 1 1 1 9 9 9 36 36 36 10 10 17 17 37 37 9 9 24 24 9 9 21 21 20 20 20 23 23 23 20 20 20 22 22 22 6 6 10 10 11 11 43 43 12 12 13 13 12 12 12 44 44 44 45 45 45 14 14 25 25 15 15 30 30 1 1 1 1 1 1 2 2 2 2 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 32 32 32 32 17 17 17 22 22 22 33 33 34 34 31 31 31 14 35 35 35 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 25 25 25 25 12 12 12 12 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 27 30 30 32 32 34 34 34 34 34 34 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 9 18 36 21 38 39 32 52 15 16 28 47 48 30 53 54 55 1 18 36 1 18 36 3 18 3 18 21 24 21 24 17 19 37 17 19 37 6 30 6 30 27 28 27 28 21 41 42 21 41 42 29 43 29 43 13 29 13 29 31 44 45 31 44 45 12 29 12 29 25 32 30 33 2 16 2 15 2 15 10 19 37 10 19 37 10 19 37 3 9 3 9 3 9 22 23 22 23 4 5 4 5 1 38 39 1 38 39 11 41 42 11 41 42 14 32 14 32 27 46 27 46 26 46 26 46 7 47 48 7 47 48 7 47 48 15 33 15 33 2 52 2 52 60.6992 156.0162 -66.8174 -46.9724 -168.1095 76.5463 -0.0207 -179.9768 -0.0023 -179.946 -179.8443 58.707 -59.3298 179.9684 -60.9521 61.0162 179.9654 126.5145 9.734 -104.7466 -53.1964 -169.9769 75.5426 174.3779 -9.6441 -5.9811 169.997 14.5421 -167.2151 -165.0267 13.2162 -166.0033 -68.1242 60.4516 14.0978 111.9769 -119.4473 -0.131 -179.8888 179.7696 0.0118 -179.9275 0.0922 -0.0189 -179.9991 134.9175 -101.8127 14.9051 -44.9789 78.2908 -164.9914 -0.0054 179.3036 179.9034 -0.7877 179.9927 0.0352 -0.028 -179.9856 -90.0148 148.3147 33.3302 90.0099 -31.6605 -146.6451 179.7346 -0.3173 -1.4794 178.4688 0.0385 179.7189 -179.9699 -0.0416 0.0244 179.9649 -0.0468 -179.9857 179.9643 0.0254 -2.9397 -117.3321 129.8229 106.0098 -8.3825 -121.2276 -140.5596 105.0481 -7.797 65.5739 -110.239 -175.1904 8.9968 -62.1652 122.022 4.3559 -178.8453 -173.851 2.9478 -88.2372 91.688 90.0168 -90.058 19.4733 138.1841 -102.9805 -157.7001 -38.9893 79.8461 120.1857 0.6493 -118.5189 -62.6836 177.7799 58.6117 -90.1923 90.1363 89.5922 -90.0792 0.0267 179.7405 -179.2307 0.483 -0.0399 -179.7676 -179.9925 0.2798 -58.3071 61.4243 -177.9122 61.8282 -178.4403 -57.7768 179.9448 -60.3237 60.3397 0.3 -179.6224 179.9766 0.0543 0.0402 179.9915 179.9657 -0.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 62 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00135 0.00155 0.00281 0.00347 0.00424 0.00539 0.00588 0.00698 0.00756 0.00948 0.01107 0.01178 0.01214 0.01330 0.01351 0.01405 0.01449 0.01512 0.01593 0.01659 0.01723 0.01755 0.01899 0.01967 0.02005 0.02090 0.02157 0.02182 0.02306 0.02393 0.02621 0.02771 0.02868 0.03101 0.03457 0.03602 0.03944 0.04394 0.04753 0.04909 0.04939 0.05111 0.05383 0.05601 0.05826 0.05905 0.06218 0.06535 0.06850 0.07131 0.07519 0.07804 0.08323 0.09770 0.10160 0.10207 0.10658 0.10739 0.11340 0.11660 0.11892 0.12565 0.12666 0.13236 0.13619 0.13906 0.15618 0.15654 0.15838 0.15861 0.16003 0.16024 0.16054 0.16088 0.16152 0.16200 0.16296 0.18291 0.21242 0.21804 0.22092 0.22245 0.22657 0.23100 0.23270 0.23304 0.23658 0.23716 0.24112 0.24209 0.24499 0.24778 0.24860 0.24925 0.25072 0.25240 0.25384 0.25433 0.25703 0.25819 0.25977 0.26336 0.26814 0.27072 0.27931 0.28779 0.29667 0.30310 0.30795 0.31500 0.32362 0.32858 0.33547 0.33936 0.34053 0.34158 0.34251 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3.11095 -0.10691 3.00543 -3.08660 0.02575 -2.89536 0.64321 -0.04990 -2.79452 1.89912 -2.27277 -0.25427 -0.89443 1.21686 -3.04782 0.04204 -3.05158 2.88265 -0.21097 -3.03334 0.03872 -0.29973 2.77233 -2.06367 2.10082 0.08416 1.54317 -0.57552 -2.59219 -3.02113 0.20742 -0.53838 2.69017 -0.07398 3.13146 3.14132 0.00286 0.00159 3.08243 -0.47147 2.73432 -2.89885 0.30694 0.13714 -1.90891 2.38560 2.10647 0.06042 -1.92825 -2.18199 2.05515 0.06648 0.92194 -2.17228 3.03030 -0.06392 -1.27809 1.91087 0.03974 -3.05338 3.09203 -0.00109 -2.05337 1.12516 1.17472 -1.92993 0.42637 2.47618 -1.73820 -2.76289 -0.71308 1.35573 1.63281 -0.44709 -2.53801 -1.46438 2.73891 0.64798 -1.32176 1.75690 1.84825 -1.35628 -0.01804 3.12674 3.06865 -0.06976 -0.01340 3.12505 3.04976 -0.09497 -1.22724 0.90228 2.96519 0.86890 2.99841 -1.22185 2.92588 -1.22780 0.83512 0.08879 -3.05620 -2.99172 0.14648 -0.00593 -3.12756 3.13893 0.01730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000051 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.948529e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 26 27 28 28 28 29 30 31 31 32 33 35 35 35 17 22 33 34 19 24 24 25 31 51 14 35 17 19 20 18 25 40 12 23 26 27 28 27 49 50 30 32 34 34 56 57 18 36 19 37 21 24 22 23 38 39 41 42 30 29 43 29 31 44 45 46 32 47 48 33 52 53 54 55 1.8302 1.8503 1.7407 1.7796 1.2112 1.2504 1.2575 1.225 1.428 0.966 1.3939 1.4308 1.4657 1.385 1.3973 1.435 1.3647 1.0121 1.39 1.4903 1.3472 1.3655 1.4732 1.3515 1.0096 1.0198 1.2896 1.387 1.3036 1.3643 1.0102 1.0119 1.5619 1.092 1.5545 1.091 1.3534 1.5492 1.5152 1.5102 1.0946 1.0961 1.091 1.0895 1.5219 1.3804 1.0849 1.4066 1.5224 1.0949 1.0891 1.0781 1.4662 1.0954 1.098 1.3714 1.0804 1.0944 1.0944 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 33 31 14 17 17 19 18 18 25 12 12 23 11 11 27 27 27 49 8 32 34 34 56 1 1 1 9 9 18 10 10 10 17 17 19 3 3 9 9 9 21 20 20 22 1 1 1 21 21 38 11 11 11 21 21 41 4 4 5 6 6 10 11 11 29 12 12 13 12 12 12 31 31 44 26 26 27 14 14 25 7 7 7 28 28 47 15 15 30 2 2 32 2 2 15 8 8 8 53 53 54 1 2 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 22 34 51 35 19 20 20 25 40 40 23 26 26 27 28 28 49 50 50 30 34 56 57 57 9 18 36 18 36 36 17 19 37 19 37 37 9 18 18 21 24 24 22 23 23 21 38 39 38 39 39 21 41 42 41 42 42 5 20 20 10 30 30 29 43 43 13 29 29 31 44 45 44 45 45 27 46 46 25 32 32 28 47 48 47 48 48 30 33 33 32 52 52 15 16 16 53 54 55 54 55 55 93.5926 88.2955 109.1302 109.3092 95.3163 127.0122 133.6889 121.8896 118.8839 118.5864 124.1836 107.8855 125.4814 107.9089 122.7002 124.9131 116.1145 116.2114 116.2681 111.4805 110.733 118.0562 114.5698 114.2597 110.8944 118.6884 109.647 88.0404 112.7464 115.1554 119.7296 115.9828 107.8232 85.1178 113.1134 113.9098 133.1398 135.5153 91.2832 119.2902 115.7852 124.7428 124.9801 118.4041 116.5616 115.427 104.2222 108.0209 109.8553 111.8338 106.9018 112.9959 106.7808 107.3382 109.9201 111.5328 108.0348 129.7054 117.1047 113.1483 124.0667 121.4958 114.4159 109.9682 119.4799 130.4809 121.0416 108.2472 130.5628 113.9196 107.2378 108.3613 109.5493 110.2168 107.3108 105.9143 127.5601 126.5253 122.3676 119.5228 118.0124 108.1576 111.2708 110.7261 110.4868 107.8435 108.3052 120.0307 116.109 123.8601 110.1074 120.4822 129.4008 114.7541 120.7533 124.4004 110.968 110.9787 105.3623 109.6973 109.8683 109.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 17 17 17 34 34 33 33 51 51 51 35 14 14 14 19 19 19 20 20 20 17 17 20 20 17 17 19 19 25 25 25 40 40 40 18 18 40 40 23 23 26 26 12 12 12 26 26 26 12 12 23 23 11 11 28 28 11 11 11 27 27 27 49 49 50 50 8 8 34 34 32 32 56 56 57 57 1 1 1 9 9 9 36 36 36 10 10 17 17 37 37 9 9 24 24 9 9 21 21 20 20 20 23 23 23 20 20 20 22 22 22 6 6 10 10 11 11 43 43 12 12 13 13 12 12 12 44 44 44 45 45 45 14 14 25 25 15 15 30 1 1 1 1 1 1 2 2 2 2 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 32 32 32 17 17 17 22 22 22 33 33 34 34 31 31 31 14 35 35 35 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 25 25 25 25 12 12 12 12 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 27 30 30 32 32 34 34 34 34 34 34 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 9 18 36 21 38 39 32 52 15 16 28 47 48 30 53 54 55 1 18 36 1 18 36 3 18 3 18 21 24 21 24 17 19 37 17 19 37 6 30 6 30 27 28 27 28 21 41 42 21 41 42 29 43 29 43 13 29 13 29 31 44 45 31 44 45 12 29 12 29 25 32 30 33 2 16 2 15 2 15 10 19 37 10 19 37 10 19 37 3 9 3 9 3 9 22 23 22 23 4 5 4 5 1 38 39 1 38 39 11 41 42 11 41 42 14 32 14 32 27 46 27 46 26 46 26 46 7 47 48 7 47 48 7 47 48 15 33 15 33 2 52 2 54.5309 154.1547 -70.6207 -47.6979 -168.2593 78.2969 0.3073 179.2814 -0.2366 -176.8947 161.3999 39.8706 -80.6378 -179.768 -61.2747 60.9688 179.8612 116.1827 -3.8885 -120.4301 -43.6901 -163.7613 79.6971 -173.4881 3.9057 -15.8211 161.5726 8.6696 -166.6618 -143.0473 41.6212 138.7297 -121.5237 7.548 -50.5738 49.1728 178.2445 -6.1257 172.1986 -176.8489 1.4754 -165.8909 36.8548 -2.8592 -160.1135 108.8105 -130.2214 -14.5696 -51.2472 69.7209 -174.6273 2.4091 -174.8422 165.1629 -12.0884 -173.7975 2.2188 -17.1741 158.8422 -118.2403 120.3675 4.821 88.4172 -32.975 -148.5215 -173.0983 11.8841 -30.8461 154.1362 -4.2387 179.4195 179.9845 0.164 0.0912 176.6104 -27.0133 156.6652 -166.0921 17.5864 7.8574 -109.3727 136.6849 120.6917 3.4616 -110.4808 -125.0187 117.7512 3.8088 52.8234 -124.4625 173.6236 -3.6623 -73.2292 109.4849 2.2771 -174.9455 177.1602 -0.0624 -117.6488 64.4676 67.3069 -110.5766 24.4293 141.8749 -99.5914 -158.3019 -40.8564 77.6774 93.5531 -25.6161 -145.4174 -83.9029 156.9279 37.1267 -75.7314 100.6631 105.8967 -77.7089 -1.0335 179.1488 175.8203 -3.9974 -0.7679 179.0523 174.7383 -5.4415 -70.3157 51.6965 169.893 49.7842 171.7964 -70.0071 167.6403 -70.3475 47.849 5.0869 -175.1072 -171.4134 8.3925 -0.3399 -179.1958 179.8472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 500.38329999999974 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2.88370 2.88724 2.89819 2.90084 2.91325 2.92919 2.94558 2.95028 2.95546 2.97062 2.97328 2.98233 2.99399 3.00741 3.02715 3.03786 3.03929 3.05914 3.08687 3.10314 3.13427 3.14755 3.18261 3.19976 3.21280 3.24957 3.25846 3.26445 3.27839 3.27971 3.30638 3.31020 3.31095 3.34185 3.37501 3.40529 3.40683 3.42585 3.43988 3.44367 3.44756 3.45430 3.49632 3.50222 3.51333 3.51450 3.54969 3.71289 3.83845 3.86630 3.91541 3.94355 3.97326 4.00183 4.02096 4.03421 4.05028 4.08558 4.11296 4.11719 4.14944 4.16610 4.17949 4.21841 4.23066 4.23873 4.29167 4.33018 4.34605 4.36466 4.41310 4.42189 4.45012 4.48027 4.49491 4.51154 4.57692 4.60163 4.66074 4.68026 4.70024 4.72415 4.94842 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 S S O O O O O O N N N N N N N N 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 0.086022 0.234429 -0.507834 -0.612292 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Gaussian 16 GINC-ENVY SGERVASONI 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 0 500.38329999999974 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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 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 26 27 28 28 28 29 30 31 31 32 33 35 35 35 17 22 33 34 19 24 24 25 31 51 14 35 17 19 20 18 25 40 12 23 26 27 28 27 49 50 30 32 34 34 56 57 18 36 19 37 21 24 22 23 38 39 41 42 30 29 43 29 31 44 45 46 32 47 48 33 52 53 54 55 1.8302 1.8503 1.7407 1.7796 1.2112 1.2504 1.2575 1.225 1.428 0.966 1.3939 1.4308 1.4657 1.385 1.3973 1.435 1.3647 1.0121 1.39 1.4903 1.3472 1.3655 1.4732 1.3515 1.0096 1.0198 1.2896 1.387 1.3036 1.3643 1.0102 1.0119 1.5619 1.092 1.5545 1.091 1.3534 1.5492 1.5152 1.5102 1.0946 1.0961 1.091 1.0895 1.5219 1.3804 1.0849 1.4066 1.5224 1.0949 1.0891 1.0781 1.4662 1.0954 1.098 1.3714 1.0804 1.0944 1.0944 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 33 31 14 17 17 19 18 18 25 12 12 23 11 11 27 27 27 49 8 32 34 34 56 1 1 1 9 9 18 10 10 10 17 17 19 3 3 9 9 9 21 20 20 22 1 1 1 21 21 38 11 11 11 21 21 41 4 4 5 6 6 10 11 11 29 12 12 13 12 12 12 31 31 44 26 26 27 14 14 25 7 7 7 28 28 47 15 15 30 2 2 32 2 2 15 8 8 8 53 53 54 1 2 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 22 34 51 35 19 20 20 25 40 40 23 26 26 27 28 28 49 50 50 30 34 56 57 57 9 18 36 18 36 36 17 19 37 19 37 37 9 18 18 21 24 24 22 23 23 21 38 39 38 39 39 21 41 42 41 42 42 5 20 20 10 30 30 29 43 43 13 29 29 31 44 45 44 45 45 27 46 46 25 32 32 28 47 48 47 48 48 30 33 33 32 52 52 15 16 16 53 54 55 54 55 55 93.5926 88.2955 109.1302 109.3092 95.3163 127.0122 133.6889 121.8896 118.8839 118.5864 124.1836 107.8855 125.4814 107.9089 122.7002 124.9131 116.1145 116.2114 116.2681 111.4805 110.733 118.0562 114.5698 114.2597 110.8944 118.6884 109.647 88.0404 112.7464 115.1554 119.7296 115.9828 107.8232 85.1178 113.1134 113.9098 133.1398 135.5153 91.2832 119.2902 115.7852 124.7428 124.9801 118.4041 116.5616 115.427 104.2222 108.0209 109.8553 111.8338 106.9018 112.9959 106.7808 107.3382 109.9201 111.5328 108.0348 129.7054 117.1047 113.1483 124.0667 121.4958 114.4159 109.9682 119.4799 130.4809 121.0416 108.2472 130.5628 113.9196 107.2378 108.3613 109.5493 110.2168 107.3108 105.9143 127.5601 126.5253 122.3676 119.5228 118.0124 108.1576 111.2708 110.7261 110.4868 107.8435 108.3052 120.0307 116.109 123.8601 110.1074 120.4822 129.4008 114.7541 120.7533 124.4004 110.968 110.9787 105.3623 109.6973 109.8683 109.8874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 22 17 17 17 34 34 33 33 51 51 51 35 14 14 14 19 19 19 20 20 20 17 17 20 20 17 17 19 19 25 25 25 40 40 40 18 18 40 40 23 23 26 26 12 12 12 26 26 26 12 12 23 23 11 11 28 28 11 11 11 27 27 27 49 49 50 50 8 8 34 34 32 32 56 56 57 57 1 1 1 9 9 9 36 36 36 10 10 17 17 37 37 9 9 24 24 9 9 21 21 20 20 20 23 23 23 20 20 20 22 22 22 6 6 10 10 11 11 43 43 12 12 13 13 12 12 12 44 44 44 45 45 45 14 14 25 25 15 15 30 30 1 1 1 1 1 1 2 2 2 2 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 32 32 32 32 17 17 17 22 22 22 33 33 34 34 31 31 31 14 35 35 35 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 25 25 25 25 12 12 12 12 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 27 30 30 32 32 34 34 34 34 34 34 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 9 18 36 21 38 39 32 52 15 16 28 47 48 30 53 54 55 1 18 36 1 18 36 3 18 3 18 21 24 21 24 17 19 37 17 19 37 6 30 6 30 27 28 27 28 21 41 42 21 41 42 29 43 29 43 13 29 13 29 31 44 45 31 44 45 12 29 12 29 25 32 30 33 2 16 2 15 2 15 10 19 37 10 19 37 10 19 37 3 9 3 9 3 9 22 23 22 23 4 5 4 5 1 38 39 1 38 39 11 41 42 11 41 42 14 32 14 32 27 46 27 46 26 46 26 46 7 47 48 7 47 48 7 47 48 15 33 15 33 2 52 2 52 54.5309 154.1547 -70.6207 -47.6979 -168.2593 78.2969 0.3073 179.2814 -0.2366 -176.8947 161.3999 39.8706 -80.6378 -179.768 -61.2747 60.9688 179.8612 116.1827 -3.8885 -120.4301 -43.6901 -163.7613 79.6971 -173.4881 3.9057 -15.8211 161.5726 8.6696 -166.6618 -143.0473 41.6212 138.7297 -121.5237 7.548 -50.5738 49.1728 178.2445 -6.1257 172.1986 -176.8489 1.4754 -165.8909 36.8548 -2.8592 -160.1135 108.8105 -130.2214 -14.5696 -51.2472 69.7209 -174.6273 2.4091 -174.8422 165.1629 -12.0884 -173.7975 2.2188 -17.1741 158.8422 -118.2403 120.3675 4.821 88.4172 -32.975 -148.5215 -173.0983 11.8841 -30.8461 154.1362 -4.2387 179.4195 179.9845 0.164 0.0912 176.6104 -27.0133 156.6652 -166.0921 17.5864 7.8574 -109.3727 136.6849 120.6917 3.4616 -110.4808 -125.0187 117.7512 3.8088 52.8234 -124.4625 173.6236 -3.6623 -73.2292 109.4849 2.2771 -174.9455 177.1602 -0.0624 -117.6488 64.4676 67.3069 -110.5766 24.4293 141.8749 -99.5914 -158.3019 -40.8564 77.6774 93.5531 -25.6161 -145.4174 -83.9029 156.9279 37.1267 -75.7314 100.6631 105.8967 -77.7089 -1.0335 179.1488 175.8203 -3.9974 -0.7679 179.0523 174.7383 -5.4415 -70.3157 51.6965 169.893 49.7842 171.7964 -70.0071 167.6403 -70.3475 47.849 5.0869 -175.1072 -171.4134 8.3925 -0.3399 -179.1958 179.8472 0.9914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00144 0.00157 0.00193 0.00297 0.00313 0.00325 0.00358 0.00449 0.00512 0.00536 0.00599 0.00765 0.00831 0.00843 0.00910 0.00948 0.01033 0.01132 0.01208 0.01277 0.01382 0.01471 0.01540 0.01735 0.01976 0.02132 0.02180 0.02265 0.02270 0.02598 0.02813 0.03151 0.03266 0.03407 0.03578 0.03676 0.04260 0.04327 0.04338 0.04534 0.04850 0.04950 0.05046 0.05223 0.05495 0.05506 0.05597 0.06012 0.06241 0.06532 0.06746 0.07137 0.07179 0.08418 0.08535 0.08548 0.08590 0.09225 0.09392 0.09851 0.10053 0.10435 0.10805 0.11704 0.12057 0.12230 0.12339 0.12536 0.12715 0.13024 0.13083 0.13662 0.14148 0.15013 0.15224 0.15792 0.16008 0.16279 0.16856 0.17139 0.17383 0.17433 0.17685 0.17837 0.18314 0.18504 0.18526 0.18670 0.19137 0.19310 0.19400 0.19576 0.19731 0.20378 0.20689 0.21026 0.21474 0.22366 0.22948 0.23218 0.23471 0.24120 0.24565 0.24755 0.25844 0.26237 0.26530 0.27167 0.27562 0.28567 0.28740 0.29068 0.30243 0.31239 0.31937 0.32558 0.32721 0.33052 0.33109 0.33319 0.33603 0.34072 0.34094 0.34169 0.34209 0.34388 0.34501 0.34637 0.34759 0.35357 0.35684 0.35973 0.36022 0.37267 0.37321 0.37718 0.37968 0.38204 0.38460 0.38730 0.41224 0.42628 0.43060 0.43920 0.45254 0.45384 0.46556 0.46597 0.47119 0.47356 0.47533 0.47769 0.49350 0.50912 0.52817 0.55681 0.58878 0.59198 0.59963 0.62856 0.70265 0.76735 0.82133 0.85062 Angle between quadratic step and forces= 77.58 degrees. 1 2 0.00004729 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 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 3.45852 3.49657 3.28947 3.36287 2.28879 2.36298 2.37624 2.31487 2.69852 1.82550 2.63400 2.70378 2.76971 2.61726 2.64047 2.71181 2.57885 1.91252 2.62666 2.81627 2.54582 2.58038 2.78400 2.55392 1.90793 1.92712 2.43703 2.62106 2.46348 2.57821 1.90897 1.91220 2.95149 2.06366 2.93753 2.06171 2.55762 2.92759 2.86325 2.85387 2.06848 2.07140 2.06165 2.05881 2.87606 2.60859 2.05011 2.65809 2.87698 2.06915 2.05812 2.03724 2.77068 2.06991 2.07489 2.59156 2.04170 2.06807 2.06816 2.06163 1.63350 1.54105 1.90468 1.90781 1.66358 2.21678 2.33331 2.12738 2.07492 2.06972 2.16741 1.88296 2.19006 1.88337 2.14152 2.18015 2.02658 2.02827 2.02926 1.94570 1.93266 2.06047 1.99962 1.99421 1.93547 2.07150 1.91370 1.53659 1.96780 2.00984 2.08968 2.02428 1.88187 1.48559 1.97420 1.98810 2.32373 2.36519 1.59319 2.08201 2.02083 2.17717 2.18131 2.06654 2.03438 2.01458 1.81902 1.88532 1.91734 1.95187 1.86579 1.97215 1.86368 1.87341 1.91847 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-1.73819 -2.76288 -0.71307 1.35573 1.63281 -0.44709 -2.53801 -1.46438 2.73891 0.64798 -1.32174 1.75693 1.84827 -1.35625 -0.01804 3.12674 3.06865 -0.06976 -0.01340 3.12505 3.04976 -0.09497 -1.22723 0.90228 2.96520 0.86890 2.99842 -1.22185 2.92588 -1.22779 0.83513 0.08876 -3.05622 -2.99175 0.14645 -0.00593 -3.12756 3.13893 0.01730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000216 0.000047 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.708520e-11 6-31G(d,p) (6D, 7F) 57 57 57 1.00e+00 60 F 0.2003028 0.0411001 0.0377628 1 -2422.94393565 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= 6.90D-14 1.00D-09 XBig12= 4.00D+02 1.18D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 6.90D-14 1.00D-09 XBig12= 9.55D+01 1.64D+00. 171 vectors produced by pass 2 Test12= 6.90D-14 1.00D-09 XBig12= 1.28D+00 1.20D-01. 171 vectors produced by pass 3 Test12= 6.90D-14 1.00D-09 XBig12= 7.67D-03 1.08D-02. 171 vectors produced by pass 4 Test12= 6.90D-14 1.00D-09 XBig12= 1.82D-05 3.92D-04. 141 vectors produced by pass 5 Test12= 6.90D-14 1.00D-09 XBig12= 2.42D-08 1.17D-05. 47 vectors produced by pass 6 Test12= 6.90D-14 1.00D-09 XBig12= 2.52D-11 2.77D-07. 3 vectors produced by pass 7 Test12= 6.90D-14 1.00D-09 XBig12= 2.46D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1046 with 174 vectors. Isotropic polarizability for W= 0.000000 412.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.23201 2.24068 2.24543 2.25035 2.26474 2.26998 2.27818 2.27870 2.29081 2.30257 2.31522 2.32329 2.32842 2.33708 2.35397 2.35716 2.35850 2.37302 2.37379 2.38234 2.39539 2.40231 2.41207 2.42171 2.43155 2.43728 2.44027 2.44418 2.44873 2.46147 2.47206 2.47473 2.47921 2.49299 2.50497 2.51571 2.51617 2.52438 2.52701 2.53866 2.54095 2.54218 2.55106 2.56772 2.57665 2.57890 2.58328 2.59064 2.59741 2.60085 2.61059 2.61323 2.62168 2.62936 2.63651 2.64687 2.66001 2.66836 2.67017 2.67614 2.68972 2.69796 2.70249 2.72191 2.72486 2.72848 2.73645 2.73937 2.74939 2.75718 2.76527 2.76912 2.79358 2.80848 2.81614 2.81876 2.84209 2.84353 2.86169 2.86353 2.87658 2.88370 2.88724 2.89819 2.90084 2.91325 2.92919 2.94558 2.95028 2.95546 2.97062 2.97328 2.98233 2.99399 3.00741 3.02714 3.03786 3.03929 3.05914 3.08687 3.10314 3.13427 3.14755 3.18261 3.19976 3.21280 3.24957 3.25846 3.26445 3.27839 3.27971 3.30638 3.31020 3.31095 3.34185 3.37501 3.40529 3.40683 3.42585 3.43988 3.44367 3.44756 3.45430 3.49632 3.50222 3.51333 3.51450 3.54969 3.71289 3.83845 3.86630 3.91541 3.94355 3.97326 4.00183 4.02096 4.03421 4.05028 4.08558 4.11296 4.11719 4.14944 4.16610 4.17949 4.21841 4.23066 4.23873 4.29167 4.33018 4.34605 4.36466 4.41310 4.42189 4.45012 4.48027 4.49491 4.51154 4.57692 4.60163 4.66074 4.68026 4.70024 4.72416 4.94842 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 S S O O O O O O N N N N N N N N 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 0.086022 0.234429 -0.507834 -0.612292 -0.611393 -0.525988 -0.557068 -0.398095 -0.494197 -0.492459 -0.259531 -0.310166 -0.670740 -0.226673 -0.520392 -0.626221 -0.068608 -0.065364 0.605408 0.238381 0.037777 -0.402011 -0.136832 0.473896 0.550178 0.187457 0.580442 -0.112198 -0.231624 0.181404 0.062473 0.316287 -0.361861 0.292599 -0.062855 0.177265 0.181227 0.164761 0.172987 0.306538 0.176707 0.153477 0.174829 0.173952 0.176332 0.147203 0.134207 0.130351 0.312800 0.321508 0.350561 0.159475 0.123657 0.122945 0.133197 0.309151 0.304519 -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 34 35 S S O O O O O O N N N N N N N N C C C C C C C C C C C C C C C C C C C 0.086022 0.234429 -0.507834 -0.612292 -0.611393 -0.525988 -0.206507 -0.398095 -0.494197 -0.185921 -0.259531 -0.310166 -0.036433 -0.226673 -0.520392 -0.012551 0.108657 0.115863 0.605408 0.238381 0.037777 -0.064263 0.193352 0.473896 0.550178 0.362286 0.580442 0.238086 -0.084421 0.181404 0.327031 0.316287 -0.202386 0.292599 0.316944 0.00000 448.493 13.189 335.397 45.967 -23.838 452.558 479.423 17.227 423.786 49.587 -28.764 541.998 -4.2451 -0.0005 0.0005 0.0010 2.5441 3.0999 7.1459 15.7971 19.6193 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 6.7913 15.3954 19.5575 21.8554 32.9320 35.6852 39.7394 49.4521 52.1345 65.3775 68.0844 75.6769 80.8177 94.6220 100.5184 115.3894 121.6470 131.5933 142.6025 151.4552 161.6720 173.6273 181.6191 199.5127 204.3373 209.1142 240.3334 250.2108 262.5416 269.8381 279.5263 288.1349 299.5707 316.9292 321.1191 325.6623 331.8987 337.8400 357.1841 371.5595 393.5455 406.0016 419.0849 441.9311 466.9602 473.0583 483.7275 494.8811 504.7393 522.3032 551.9302 567.3812 571.5357 584.3378 594.8159 607.9980 616.0282 635.2578 642.2857 656.2481 677.4534 688.1372 704.3092 705.6237 720.0467 732.2945 748.2496 756.2719 759.9583 770.4700 777.8666 786.8068 794.4188 810.1299 816.6706 875.7565 878.5142 890.3172 900.2217 917.1369 957.8113 966.6663 969.6582 972.1561 996.5466 1009.7566 1028.6904 1053.4717 1068.5241 1079.4756 1080.1558 1093.2046 1094.9645 1124.2617 1142.1205 1152.1670 1175.2066 1175.3508 1179.7026 1206.2256 1208.9644 1215.9978 1225.7420 1231.2626 1239.1790 1259.8959 1269.1397 1274.5667 1275.3701 1288.8119 1305.4334 1315.7910 1318.4067 1335.2766 1346.7997 1363.3739 1370.2664 1377.4794 1396.6312 1398.6153 1406.1330 1458.5715 1464.9320 1467.5466 1469.6470 1476.3375 1482.1403 1489.2256 1508.2874 1510.2724 1518.9367 1536.7673 1551.8141 1587.1009 1591.8724 1609.9266 1647.3738 1654.3033 1669.8978 1674.4046 1718.7491 1754.3085 1835.7460 3035.5788 3042.8620 3048.6762 3078.4134 3093.6776 3100.6983 3106.1886 3106.6730 3117.6817 3140.5331 3160.6240 3162.0898 3170.7701 3212.3225 3272.5805 3300.2979 3454.6949 3578.1972 3613.3322 3674.8817 3694.0740 3833.1330 7.3789 7.0991 6.0805 6.8527 6.4764 6.8322 7.2126 8.0170 7.4473 6.0981 5.1554 4.1753 7.2686 4.5921 2.8910 7.2042 7.6786 5.1273 4.5000 8.3509 3.3769 1.8115 4.1295 1.8913 3.9296 2.6324 6.0110 5.5665 6.0220 5.6467 6.1695 5.3859 6.3622 2.0627 3.2842 3.4988 3.2689 3.0729 4.4632 4.7184 4.4490 4.7197 3.0203 8.6909 1.1279 1.3935 2.2248 3.5130 4.9404 1.7905 3.6075 4.5434 5.4226 5.3108 4.4085 1.7417 3.3363 5.9053 2.1452 5.4921 7.1468 5.8095 3.9825 4.1577 3.9853 2.4644 3.8461 4.8950 3.3948 4.8022 1.4286 8.2867 5.7338 7.9502 8.0975 4.6761 2.7375 4.6051 1.9096 4.0670 3.0620 5.7161 2.1991 1.3266 3.0731 3.1053 4.1119 3.2217 2.8820 2.8316 4.0892 2.4794 1.7477 1.8293 3.7509 2.0659 1.4067 1.5566 1.9168 1.5170 1.4140 1.6800 1.7043 3.0204 2.0647 1.5078 1.7006 1.6773 1.5102 1.1163 1.2694 2.2965 3.2917 1.2281 1.7834 1.5091 2.6914 3.2879 1.3397 5.9068 4.8894 1.9865 1.2012 1.3467 1.1490 2.2516 1.0479 1.3904 1.0544 1.2843 1.1207 7.0768 1.9439 2.7758 3.8378 2.2819 1.5892 11.7376 7.2434 1.7093 12.0619 10.1191 12.8892 1.0609 1.0307 1.0623 1.0767 1.0962 1.1014 1.0873 1.0619 1.1079 1.0848 1.1040 1.1059 1.0983 1.1037 1.0955 1.1000 1.0606 1.0476 1.0788 1.0900 1.1012 1.0670 0.0002 0.0010 0.0014 0.0019 0.0041 0.0051 0.0067 0.0116 0.0119 0.0154 0.0141 0.0141 0.0280 0.0242 0.0172 0.0565 0.0669 0.0523 0.0539 0.1129 0.0520 0.0322 0.0803 0.0444 0.0967 0.0678 0.2046 0.2053 0.2446 0.2422 0.2840 0.2635 0.3364 0.1221 0.1995 0.2186 0.2122 0.2066 0.3355 0.3838 0.4060 0.4584 0.3125 1.0001 0.1449 0.1837 0.3067 0.5069 0.7416 0.2878 0.6475 0.8617 1.0436 1.0684 0.9190 0.3793 0.7460 1.4041 0.5214 1.3936 1.9325 1.6208 1.1640 1.2197 1.2174 0.7786 1.2687 1.6495 1.1552 1.6796 0.5093 3.0225 2.1320 3.0743 3.1819 2.1130 1.2448 2.1507 0.9118 2.0156 1.6550 3.1471 1.2182 0.7387 1.7981 1.8655 2.5637 2.1066 1.9387 1.9440 2.8110 1.7458 1.2345 1.3623 2.8828 1.6158 1.1446 1.2669 1.5717 1.3004 1.2176 1.4636 1.5087 2.6978 1.8680 1.4101 1.6138 1.6054 1.4473 1.0925 1.2746 2.3425 3.3710 1.2901 1.9059 1.6528 2.9774 3.6757 1.5397 6.8076 5.6959 2.4899 1.5188 1.7088 1.4621 2.8914 1.3563 1.8168 1.4133 1.7259 1.5235 9.8470 2.7580 4.1196 5.7299 3.4847 2.5411 18.9260 11.9006 2.8235 20.9938 18.3487 25.5917 5.7600 5.6228 5.8172 6.0115 6.1815 6.2390 6.1810 6.0382 6.3446 6.3037 6.4976 6.5150 6.5059 6.7103 6.9129 7.0589 7.4582 7.9024 8.2985 8.6728 8.8541 9.2367 5.2309 5.9100 0.1326 0.7139 8.1791 1.0337 2.0399 3.6705 0.7828 1.6004 2.5822 2.8711 13.8618 4.4504 0.3166 7.3532 4.9046 32.0630 14.3153 0.8261 5.2942 2.2630 18.1141 82.2448 5.1418 76.7142 10.4778 8.4994 14.4424 5.1728 2.2720 9.8381 55.4623 18.4832 48.4365 23.6762 6.3769 2.6386 17.8368 22.0301 2.2773 4.2919 4.6901 6.5146 181.7540 458.3747 41.1502 10.5294 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