Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 62 62 136 136 674 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 490.34039999999965 -1 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;9;10;11;12;13;2;3;4;5;6;7;8;1;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/rA:62nS0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4365,-.4241,-1.213;-3.9227,2.3296,2.1918;-7.7231,.5873,.974;-7.1242,2.2062,-.5147;-.0858,1.001,-1.2188;2.809,-.6899,2.3564;3.7074,.7396,-1.5127;6.2015,.5452,-2.2873;-4.5112,1.5817,.032;-1.4387,.9922,.6641;1.9311,-.1236,.307;4.2728,-.0111,.6545;6.9155,.7194,-.0726;-3.4256,1.3843,-.9333;-5.2761,-.4957,-.9301;-5.5147,.5475,.1827;-2.4631,1.9122,.1394;-3.7117,2.0542,1.0324;-5.6533,-1.9035,-.465;-5.9711,-.1777,-2.2609;-6.8499,1.2202,.1529;-.3246,.6144,-.0762;.5559,-.3816,.6674;.1558,-1.8096,.3789;2.9843,-.3003,1.1981;-.7921,-2.4441,1.1818;.7339,-2.4936,-.6907;5.4186,-.3283,1.5043;6.5119,.7006,1.3194;4.5336,.4358,-.6583;-1.1619,-3.7624,.9155;.364,-3.8119,-.957;5.9789,.5656,-1.0819;8.3119,.9894,-.3717;-.5839,-4.4462,-.1539;8.5839,2.4772,-.4546;-1.5044,.5951,1.5905;2.1696,.1984,-.6201;-3.355,1.9548,-1.8594;-5.445,.0508,1.1505;-1.7437,2.7039,-.0698;-5.662,-1.9361,.6245;-6.643,-2.1584,-.844;-4.9237,-2.6191,-.844;-6.2342,-1.1078,-2.7647;-6.8752,.4003,-2.0696;-5.2975,.4003,-2.8936;.4826,-.2468,1.7465;-1.2439,-1.9097,2.0175;1.4746,-1.998,-1.3183;5.0639,-.2405,2.5312;5.807,-1.2799,1.1413;7.3817,.3615,1.8821;6.0796,1.6804,1.5224;-1.9025,-4.2582,1.543;.8157,-4.3464,-1.7927;8.8733,.6082,.4813;8.4838,.5765,-1.3657;-.873,-5.4764,-.362;8.6593,2.8894,.5516;9.5196,2.6464,-.9876;7.7686,2.9665,-.9876; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=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=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 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=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here 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 R61 R62 R63 R64 R65 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 22 23 23 24 24 26 26 27 27 28 28 28 29 29 30 31 31 32 32 34 34 34 35 36 36 36 14 15 18 21 21 22 25 30 33 14 16 18 17 22 37 23 25 38 25 28 30 29 33 34 17 39 16 19 20 21 40 18 41 42 43 44 45 46 47 23 24 48 26 27 31 49 32 50 29 51 52 53 54 33 35 55 35 56 36 57 58 59 60 61 62 1.8299 1.8626 1.2102 1.3555 1.2219 1.2296 1.2346 1.2267 1.226 1.466 1.4489 1.365 1.4735 1.39 1.01 1.4449 1.3909 1.01 1.4281 1.4614 1.4111 1.4495 1.3855 1.4534 1.5349 1.09 1.5439 1.5299 1.5347 1.4954 1.09 1.5416 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5232 1.5108 1.09 1.3949 1.395 1.3948 1.09 1.3949 1.09 1.5127 1.09 1.09 1.09 1.09 1.5117 1.3947 1.09 1.3949 1.09 1.5147 1.09 1.09 1.09 1.09 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|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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 14 14 14 16 17 17 22 23 23 25 25 25 28 29 29 33 1 1 1 9 9 17 1 1 1 16 16 19 9 9 9 15 15 21 10 10 10 14 14 18 2 2 9 15 15 15 42 42 43 15 15 15 45 45 46 3 3 4 5 5 10 11 11 11 22 22 24 23 23 26 6 6 11 24 24 31 24 24 32 12 12 12 29 29 51 13 13 13 28 28 53 7 7 12 26 26 35 27 27 35 8 8 13 13 13 13 36 36 57 31 31 32 34 34 34 60 60 61 1 9 9 9 10 10 10 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 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 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 36 36 36 15 16 18 18 22 37 37 25 38 38 28 30 30 33 34 34 9 17 39 17 39 39 16 19 20 19 20 20 15 21 40 21 40 40 14 18 41 18 41 41 9 17 17 42 43 44 43 44 44 45 46 47 46 47 47 4 16 16 10 23 23 22 24 48 24 48 48 26 27 27 11 12 12 31 49 49 32 50 50 29 51 52 51 52 52 28 53 54 53 54 54 12 33 33 35 55 55 35 56 56 13 30 30 36 57 58 57 58 58 32 59 59 60 61 62 61 62 62 91.1836 119.0281 95.4775 125.2055 122.5 121.7925 115.7074 122.5628 120.7089 116.7284 116.2391 125.8055 117.6993 120.6594 117.8776 121.3465 103.2554 116.7728 112.8137 87.5855 122.4736 111.9126 103.6588 108.9692 107.9148 111.3804 114.5216 110.0384 107.4757 107.1718 111.9198 115.3151 108.7964 106.2443 118.041 114.4767 93.6095 85.9068 121.9791 125.3675 132.7483 135.817 91.0293 109.471 109.4713 109.4714 109.4709 109.4714 109.4712 109.4711 109.4715 109.4711 109.471 109.4716 109.471 124.2721 110.6762 125.0516 124.4097 123.157 112.3986 108.1588 111.9135 106.7906 111.8227 111.3179 106.7486 119.9994 120.0074 119.9933 122.2536 123.3094 114.4322 120.0119 119.9963 119.9918 119.9923 120.0095 119.9982 110.3631 105.9758 105.9754 107.1917 107.192 120.0002 109.1151 106.1172 106.1173 107.579 107.5787 120.0003 127.0075 115.3081 117.6842 119.9923 120.0077 120.0 120.0031 119.9966 120.0003 126.5392 116.5957 116.8543 111.4855 105.5921 105.5922 107.0893 107.0891 120.0003 120.0072 119.9894 120.0034 109.4712 109.4713 109.4711 109.4712 109.4717 109.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D177 D178 15 15 15 14 14 14 16 16 16 18 18 18 14 14 14 18 18 18 14 14 16 16 22 22 22 37 37 37 17 17 37 37 25 25 25 38 38 38 23 23 38 38 28 28 30 30 25 25 25 30 30 30 25 25 28 28 33 33 33 34 34 34 29 29 34 34 29 29 29 33 33 33 1 1 1 9 9 9 39 39 39 1 1 1 19 19 19 20 20 20 1 1 1 16 16 16 20 20 20 1 1 1 16 16 16 19 19 19 9 9 15 15 40 40 10 10 14 14 41 41 5 5 5 10 10 10 11 11 22 22 48 48 23 23 27 27 23 23 26 26 24 24 49 49 24 24 50 50 12 12 12 51 51 51 52 52 52 7 7 12 12 26 26 55 55 27 27 56 56 13 13 13 57 57 57 58 58 58 1 1 1 1 1 1 9 9 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 34 34 34 34 34 14 14 14 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 28 28 28 28 28 28 30 30 30 30 29 29 29 29 29 29 33 33 33 33 34 34 34 34 34 34 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 32 29 29 29 29 29 29 29 29 29 33 33 33 33 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 9 17 39 16 19 20 1 17 39 1 17 39 15 21 40 15 21 40 2 17 2 17 14 18 41 14 18 41 5 23 5 23 22 24 48 22 24 48 6 12 6 12 6 11 6 11 29 51 52 29 51 52 7 33 7 33 28 53 54 28 53 54 8 30 8 30 36 57 58 36 57 58 10 18 41 10 18 41 10 18 41 9 21 40 9 21 40 9 21 40 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 3 4 3 4 3 4 2 9 2 9 2 9 11 24 48 11 24 48 26 27 26 27 26 27 31 49 31 49 32 50 32 50 35 55 35 55 35 56 35 56 13 53 54 13 53 54 13 53 54 8 13 8 13 32 59 32 59 31 59 31 59 60 61 62 60 61 62 60 61 62 31.368 125.4036 -102.8597 -36.4081 -155.1093 85.4246 -18.9673 -135.9205 109.5024 116.723 -0.2301 -114.8073 -8.0847 -132.5904 111.3092 -129.7637 105.7306 -10.3699 -173.1391 0.2289 -41.5147 131.8534 73.1585 171.9948 -56.2496 -106.8416 -8.0053 123.7503 0.0075 -177.9045 -179.9924 2.0955 146.2425 -90.1414 26.3349 -33.7574 89.8588 -153.6649 -0.0009 179.2244 179.9989 -0.7757 5.9684 -173.2476 179.9932 0.7771 -144.263 -28.5287 100.0027 41.2087 156.943 -74.5257 5.6003 -174.5331 179.5467 -0.5867 37.8206 153.4703 -77.829 -146.051 -30.4012 98.2995 -178.8824 2.3594 5.1249 -173.6333 -86.099 29.8592 157.9431 90.0015 -154.0404 -25.9565 12.193 -103.4341 126.8158 115.8305 0.2033 -129.5467 -119.9563 124.4166 -5.3335 30.5515 149.9793 -90.8194 147.5768 -92.9953 26.206 -86.7579 32.6699 151.8712 93.3768 -146.6236 -26.6234 -20.3718 99.6278 -140.372 -148.4854 -28.4858 91.5144 96.3022 -143.6979 -23.6981 -148.8475 -28.8476 91.1522 -22.4842 97.5157 -142.4845 -145.6766 34.2026 94.7281 -85.3927 -25.8744 154.0048 53.7623 -119.2482 172.7923 -0.2182 -60.3142 126.6753 36.0422 -87.6287 153.0647 -146.0154 90.3137 -28.9929 148.4889 -31.5334 -89.9817 89.9959 31.9872 -148.0351 179.986 -0.014 0.0083 -179.9916 -179.9825 0.0173 -0.0049 179.9949 -0.0092 179.991 179.9908 -0.0091 0.0023 -179.9978 -179.9975 0.0024 -58.9493 -173.6574 55.7588 -173.9194 71.3725 -59.2113 56.0204 -58.6877 170.7285 -21.9483 156.9359 158.1695 -22.9463 0.0065 -179.9937 -179.9936 0.0062 -0.0031 179.9972 179.9969 -0.0028 78.4676 -161.5323 -41.5328 -36.5701 83.43 -156.5705 -166.4946 -46.4946 73.5049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.47504 3.58223 2.29305 2.38176 2.36536 2.32340 2.32130 2.31800 2.32061 2.77767 2.77120 2.60844 2.70842 2.56733 1.91217 2.74328 2.54407 1.92350 2.72282 2.79002 2.60021 2.76711 2.55793 2.77530 2.95296 2.06227 2.97344 2.89210 2.90522 2.96644 2.07042 2.94063 2.06189 2.06706 2.06660 2.06793 2.06530 2.06716 2.06560 2.91324 2.89089 2.06844 2.64252 2.64833 2.64041 2.05376 2.63496 2.05257 2.86203 2.05527 2.07009 2.06434 2.07355 2.94149 2.63735 2.05198 2.64200 2.05214 2.89238 2.06852 2.06082 2.05192 2.06767 2.06777 2.06692 1.56706 2.07349 1.63781 2.19629 2.14206 2.05757 2.08204 2.10568 2.08168 2.09582 2.01870 2.18648 2.07379 2.09958 2.08376 2.08988 1.81665 2.05619 1.94558 1.54439 2.01629 2.03793 1.83766 1.90676 1.89064 1.93523 1.96231 1.92800 1.86223 2.01359 1.86409 1.95208 1.89503 1.87236 2.08589 2.05033 1.88537 1.46248 1.97087 1.98445 2.30499 2.36934 1.60673 1.94477 1.88075 1.94604 1.89322 1.89709 1.90083 1.92693 1.90588 1.95404 1.89502 1.89588 1.88475 2.25125 1.98031 2.05148 2.16061 2.11945 2.00273 1.86101 1.98215 1.90159 1.91487 1.90974 1.89358 2.10232 2.09801 2.08274 2.17003 2.08141 2.03171 2.10092 2.09004 2.09218 2.09963 2.08845 2.09511 1.92361 1.87321 1.91371 1.93117 1.93016 1.89083 1.92045 1.88915 1.93870 1.89967 1.93228 1.88226 2.17917 2.04565 2.05837 2.09565 2.08985 2.09766 2.09702 2.09009 2.09607 2.18020 2.05329 2.04949 1.97339 1.87539 1.86450 1.93059 1.92907 1.88741 2.09041 2.09671 2.09606 1.94848 1.91476 1.93290 1.88294 1.89289 1.89023 0.59773 2.27029 -1.58703 -0.60092 -2.68018 1.50190 -0.47553 -2.54079 1.66340 1.87989 -0.18537 -2.26436 0.02627 -2.15372 2.05049 -2.05817 2.04503 -0.03395 -2.89207 0.18621 -0.62140 2.45687 2.25512 -2.30231 -0.02966 -0.82689 0.89887 -3.11166 0.05283 -3.05916 3.13403 0.02205 2.82618 -1.34594 0.76672 -0.31612 1.79494 -2.37559 -0.01005 3.13948 3.13226 -0.00139 0.02352 -3.12559 3.06501 -0.08410 -2.55083 -0.44658 1.60369 0.68402 2.78827 -1.44465 0.06760 -3.07323 3.10619 -0.03463 0.69509 2.76898 -1.45089 -2.59814 -0.52425 1.53906 3.07574 -0.04320 0.08632 -3.03262 -1.32406 0.81128 2.83329 1.66675 -2.48111 -0.45909 0.39166 -1.67037 2.63812 2.22687 0.16483 -1.80987 -1.99685 2.22430 0.24961 0.42388 2.64093 -1.57954 2.48406 -1.58208 0.48065 -1.63111 0.58594 2.64866 0.95946 3.03447 -1.16366 -1.05822 1.01679 3.10184 3.03753 -1.17065 0.91441 1.01925 3.10151 -1.09536 3.04260 -1.15832 0.92799 -1.06857 1.01369 3.10000 -2.91232 0.24570 1.23828 -1.88688 -0.83791 2.32011 0.80188 -2.27234 2.89854 -0.17568 -1.42391 1.78506 0.37796 -1.77555 2.43206 -2.79247 1.33720 -0.73837 2.20852 -0.94976 -1.99413 1.13078 0.09137 -3.06691 3.12348 -0.02924 -0.00157 3.12889 -3.12631 0.01619 -0.00122 3.14128 0.00244 3.13645 -3.12801 0.00600 0.00315 -3.14096 -3.13936 -0.00029 -0.99763 -3.06506 1.15212 -3.06671 1.14904 -0.91696 1.12128 -0.94615 -3.01215 -0.29809 2.82253 2.84279 -0.31977 -0.00051 3.13822 -3.13448 0.00424 -0.00227 -3.14100 -3.14134 0.00312 1.05111 3.13750 -1.06006 -1.05309 1.03331 3.11893 3.14025 -1.05654 1.02909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000102 0.000034 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.402778e-12 Optimization completed on the basis of negligible forces. -- 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 R61 R62 R63 R64 R65 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 22 23 23 24 24 26 26 27 27 28 28 28 29 29 30 31 31 32 32 34 34 34 35 36 36 36 14 15 18 21 21 22 25 30 33 14 16 18 17 22 37 23 25 38 25 28 30 29 33 34 17 39 16 19 20 21 40 18 41 42 43 44 45 46 47 23 24 48 26 27 31 49 32 50 29 51 52 53 54 33 35 55 35 56 36 57 58 59 60 61 62 1.8389 1.8956 1.2134 1.2604 1.2517 1.2295 1.2284 1.2266 1.228 1.4699 1.4665 1.3803 1.4332 1.3586 1.0119 1.4517 1.3463 1.0179 1.4409 1.4764 1.376 1.4643 1.3536 1.4686 1.5626 1.0913 1.5735 1.5304 1.5374 1.5698 1.0956 1.5561 1.0911 1.0938 1.0936 1.0943 1.0929 1.0939 1.0931 1.5416 1.5298 1.0946 1.3984 1.4014 1.3972 1.0868 1.3944 1.0862 1.5145 1.0876 1.0954 1.0924 1.0973 1.5566 1.3956 1.0859 1.3981 1.0859 1.5306 1.0946 1.0905 1.0858 1.0942 1.0942 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 14 14 14 16 17 17 22 23 23 25 25 25 28 29 29 33 1 1 1 9 9 17 1 1 1 16 16 19 9 9 9 15 15 21 10 10 10 14 14 18 2 2 9 15 15 15 42 42 43 15 15 15 45 45 46 3 3 4 5 5 10 11 11 11 22 22 24 23 23 26 6 6 11 24 24 31 24 24 32 12 12 12 29 29 51 13 13 13 28 28 53 7 7 12 26 26 35 27 27 35 8 8 13 13 13 13 36 36 57 31 31 32 34 34 34 60 60 61 1 9 9 9 10 10 10 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 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 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 36 36 36 15 16 18 18 22 37 37 25 38 38 28 30 30 33 34 34 9 17 39 17 39 39 16 19 20 19 20 20 15 21 40 21 40 40 14 18 41 18 41 41 9 17 17 42 43 44 43 44 44 45 46 47 46 47 47 4 16 16 10 23 23 22 24 48 24 48 48 26 27 27 11 12 12 31 49 49 32 50 50 29 51 52 51 52 52 28 53 54 53 54 54 12 33 33 35 55 55 35 56 56 13 30 30 36 57 58 57 58 58 32 59 59 60 61 62 61 62 62 89.7861 118.8023 93.8394 125.8384 122.7313 117.8898 119.2922 120.6468 119.2714 120.0818 115.6631 125.2763 118.8194 120.2968 119.3905 119.7414 104.0864 117.8108 111.4736 88.4873 115.525 116.7647 105.2899 109.2491 108.3254 110.8803 112.4322 110.4661 106.6977 115.3703 106.8047 111.8461 108.5774 107.2782 119.5125 117.4751 108.024 83.7937 112.9228 113.7005 132.066 135.7532 92.0586 111.4272 107.7591 111.4997 108.4735 108.6951 108.9093 110.4051 109.199 111.9585 108.5765 108.6259 107.9882 128.9869 113.4637 117.5414 123.7941 121.4355 114.7482 106.6278 113.5691 108.9532 109.7137 109.4199 108.4944 120.454 120.207 119.3322 124.3336 119.2562 116.4087 120.3737 119.7504 119.8728 120.2997 119.6593 120.041 110.2146 107.3272 109.6475 110.6478 110.5898 108.3363 110.0337 108.2404 111.0796 108.8432 110.7117 107.8455 124.857 117.2073 117.9357 120.0718 119.7396 120.1872 120.1504 119.7534 120.096 124.9161 117.645 117.4268 113.067 107.452 106.8282 110.6147 110.5275 108.1406 119.7719 120.1324 120.0956 111.6398 109.7078 110.7469 107.8846 108.4546 108.3021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D176 D177 15 15 15 14 14 14 16 16 16 18 18 18 14 14 14 18 18 18 14 14 16 16 22 22 22 37 37 37 17 17 37 37 25 25 25 38 38 38 23 23 38 38 28 28 30 30 25 25 25 30 30 30 25 25 28 28 33 33 33 34 34 34 29 29 34 34 29 29 29 33 33 33 1 1 1 9 9 9 39 39 39 1 1 1 19 19 19 20 20 20 1 1 1 16 16 16 20 20 20 1 1 1 16 16 16 19 19 19 9 9 15 15 40 40 10 10 14 14 41 41 5 5 5 10 10 10 11 11 22 22 48 48 23 23 27 27 23 23 26 26 24 24 49 49 24 24 50 50 12 12 12 51 51 51 52 52 52 7 7 12 12 26 26 55 55 27 27 56 56 13 13 13 57 57 57 58 58 1 1 1 1 1 1 9 9 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 34 34 34 34 14 14 14 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 28 28 28 28 28 28 30 30 30 30 29 29 29 29 29 29 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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 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 0 0 0 0 0 490.34039999999965 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0.001166838 0.000235490 -0.004319263 -0.002289782 -0.000451235 -0.004395946 -0.005226300 0.002157940 -0.004498992 -0.001848589 0.004422288 0.002201912 0.001185950 -0.001867612 -0.001213434 -0.002116350 -0.002111187 0.002532339 0.002182698 -0.015653416 0.000089127 -0.000069003 -0.009539412 0.016196171 -0.002147489 0.011844754 0.009079600 0.009897301 0.005281197 0.018557891 0.002057515 0.001381693 -0.001218245 -0.000979252 0.001524339 0.002006856 0.008808581 -0.013154457 -0.010924715 0.009398690 -0.011416634 0.005445462 0.000812666 0.002459414 0.000687698 0.000168012 0.006108753 0.000317357 0.002431524 0.003271328 0.000425967 0.001004032 0.004050937 -0.002255349 0.090775050 0.014906330 4 -2090.88046597 PT287310.300S 2021-10-18T03:20:20.000 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 58 59 60 61 62 S O O O O O O O N N N N N C 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 H H 0.048791 -0.511224 -0.741600 -0.608072 -0.558055 -0.562597 -0.515261 -0.545949 -0.416375 -0.547624 -0.580654 -0.570321 -0.456833 -0.055072 -0.141463 0.035967 -0.010260 0.563826 -0.316227 -0.309039 0.522688 0.631820 -0.096219 0.139957 0.802551 -0.122646 -0.115718 -0.063241 -0.060385 0.592777 -0.106222 -0.104938 0.572355 -0.063490 -0.096189 -0.320432 0.295678 0.304903 0.162324 0.119115 0.147711 0.118915 0.126313 0.125498 0.113234 0.129354 0.115990 0.148942 0.101767 0.099384 0.166086 0.155398 0.154454 0.151392 0.106855 0.105957 0.132301 0.134919 0.104066 0.120606 0.122041 0.122173 -1.00000 -88.87473 -19.15476 -19.13991 -19.13966 -19.13048 -19.13010 -19.05935 -19.05778 -14.40220 -14.38262 -14.38258 -14.36483 -14.36285 -10.33302 -10.32225 -10.31053 -10.30440 -10.29606 -10.25751 -10.25102 -10.24871 -10.24562 -10.23919 -10.23808 -10.23612 -10.22599 -10.21470 -10.20738 -10.19639 -10.19536 -10.19492 -10.19474 -10.19403 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0.07727 0.07951 0.08734 0.09284 0.10214 0.10302 0.10961 0.11918 0.12291 0.13084 0.13233 0.13655 0.13910 0.13991 0.14534 0.14768 0.15362 0.15778 0.16234 0.16318 0.16582 0.16655 0.16938 0.17044 0.17490 0.17665 0.17977 0.18554 0.19184 0.19309 0.19581 0.19692 0.19990 0.20413 0.21168 0.21930 0.22157 0.22548 0.23055 0.24118 0.24315 0.24729 0.25767 0.26016 0.26592 0.27871 0.28414 0.29657 0.29755 0.30028 0.30538 0.31499 0.32070 0.32895 0.33472 0.34667 0.35078 0.35855 0.36349 0.36499 0.38705 0.39754 0.40601 0.41342 0.41953 0.42681 0.45473 0.46078 0.46946 0.47613 0.48021 0.48334 0.49033 0.49325 0.50243 0.50564 0.50941 0.52176 0.53179 0.53429 0.53666 0.53851 0.54450 0.54947 0.55160 0.55452 0.55498 0.56074 0.56805 0.57003 0.57696 0.58019 0.58427 0.58874 0.59349 0.60329 0.60599 0.60855 0.61050 0.61156 0.61764 0.62141 0.62682 0.62893 0.63579 0.63790 0.64649 0.65050 0.65382 0.65953 0.66143 0.66911 0.67941 0.68180 0.68657 0.68940 0.69452 0.69959 0.71311 0.71647 0.72403 0.72859 0.73353 0.74568 0.75051 0.75791 0.76356 0.77463 0.78005 0.78440 0.78742 0.79075 0.79806 0.80397 0.81029 0.81453 0.81782 0.82059 0.82384 0.82972 0.83434 0.83947 0.84109 0.84658 0.84870 0.85306 0.85776 0.86064 0.86230 0.86929 0.87055 0.87245 0.87641 0.87995 0.88617 0.88924 0.89338 0.89620 0.89998 0.90504 0.91017 0.91392 0.91607 0.92190 0.92541 0.93103 0.93476 0.93795 0.94641 0.94795 0.95488 0.95943 0.96284 0.96441 0.96923 0.97436 0.98009 0.98196 0.99478 0.99854 1.00095 1.00387 1.01551 1.01932 1.02556 1.04189 1.04841 1.05043 1.06068 1.06876 1.07806 1.07870 1.08897 1.09995 1.10520 1.11093 1.11381 1.12138 1.14393 1.14564 1.15137 1.15937 1.16468 1.17211 1.18392 1.18748 1.19689 1.21280 1.22059 1.22399 1.24063 1.24227 1.25179 1.27405 1.28122 1.28820 1.29885 1.31213 1.32069 1.33085 1.33567 1.34171 1.35916 1.36709 1.37043 1.39112 1.39373 1.39779 1.39926 1.40214 1.41414 1.41594 1.41905 1.42375 1.42885 1.43394 1.44541 1.46255 1.47578 1.48637 1.49304 1.49857 1.51316 1.51386 1.52164 1.53955 1.55660 1.57666 1.58347 1.59054 1.59740 1.61200 1.62272 1.63872 1.64059 1.64631 1.65439 1.66557 1.67888 1.68676 1.68979 1.70225 1.71101 1.72650 1.73507 1.74401 1.75405 1.75587 1.76619 1.76958 1.77368 1.77680 1.78159 1.78445 1.79423 1.80181 1.80216 1.80678 1.81379 1.81713 1.82875 1.83386 1.83517 1.83608 1.84587 1.85299 1.85435 1.86210 1.86555 1.87036 1.87419 1.87862 1.88030 1.88914 1.89165 1.89525 1.89659 1.90652 1.91200 1.91954 1.92325 1.92629 1.92680 1.93402 1.94463 1.95052 1.95666 1.96113 1.96871 1.97261 1.97520 1.98072 1.98565 1.99731 2.00007 2.00351 2.00474 2.01220 2.02080 2.02196 2.02814 2.03339 2.04081 2.04531 2.04686 2.04887 2.05703 2.06024 2.06300 2.07006 2.07274 2.08198 2.09176 2.09583 2.10570 2.11273 2.11514 2.12160 2.13310 2.13572 2.14247 2.15378 2.16038 2.16658 2.17745 2.19556 2.19906 2.20967 2.21378 2.21694 2.23386 2.24117 2.24298 2.25528 2.26244 2.26598 2.27556 2.28726 2.29345 2.30225 2.31717 2.32090 2.32398 2.33566 2.34075 2.34961 2.35506 2.36123 2.36252 2.37363 2.38040 2.39071 2.39411 2.40876 2.41201 2.42161 2.43763 2.44154 2.44617 2.46033 2.46295 2.46905 2.47369 2.49014 2.49390 2.49635 2.49831 2.50566 2.50967 2.51754 2.53003 2.53295 2.53622 2.54666 2.55198 2.55369 2.56883 2.57706 2.58072 2.58574 2.59855 2.60059 2.61088 2.61432 2.61994 2.62965 2.63842 2.65037 2.65768 2.65886 2.67107 2.67452 2.67549 2.68527 2.69309 2.69549 2.70452 2.71124 2.71539 2.72544 2.72611 2.73898 2.74791 2.75306 2.75654 2.75988 2.76812 2.77659 2.78807 2.79414 2.80091 2.81135 2.81431 2.82264 2.84959 2.85938 2.86698 2.87011 2.87833 2.88229 2.89522 2.89919 2.90588 2.91603 2.91963 2.92387 2.92597 2.93137 2.95258 2.96549 2.97097 2.98450 2.99983 3.00352 3.01641 3.04385 3.05591 3.06136 3.07053 3.07414 3.12531 3.15000 3.17237 3.18959 3.19114 3.19862 3.20713 3.21203 3.23772 3.24942 3.25289 3.25569 3.28927 3.32291 3.32659 3.33965 3.36746 3.38842 3.41321 3.42095 3.42655 3.43713 3.44366 3.45746 3.46345 3.47284 3.48503 3.48872 3.49431 3.50695 3.52885 3.53325 3.58822 3.89240 3.91529 3.95648 3.97144 4.05800 4.09965 4.12533 4.13088 4.15054 4.16338 4.16722 4.19623 4.19803 4.23588 4.26757 4.27478 4.29440 4.36948 4.37994 4.40344 4.40641 4.43530 4.44628 4.45962 4.48043 4.51924 4.56456 4.57994 4.61375 4.63476 4.64630 4.67748 4.71572 4.79044 4.84341 4.88972 4.90284 1-A. 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 58 59 60 61 62 S O O O O O O O N N N N N C 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 H H 0.021894 -0.522632 -0.654520 -0.647422 -0.553660 -0.568592 -0.531306 -0.557420 -0.421133 -0.510739 -0.564431 -0.567495 -0.455873 -0.064785 -0.131356 0.018369 -0.045860 0.568825 -0.314654 -0.298932 0.531630 0.613067 -0.081339 0.141741 0.813995 -0.136597 -0.125774 -0.059298 -0.065196 0.586710 -0.101278 -0.099179 0.576375 -0.064423 -0.096784 -0.324794 0.298910 0.310906 0.157974 0.110041 0.171510 0.114174 0.130686 0.111466 0.111330 0.123361 0.113676 0.147047 0.107469 0.105607 0.165221 0.152265 0.151321 0.149039 0.107967 0.107818 0.129795 0.138831 0.106608 0.122610 0.123177 0.124057 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 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 R61 R62 R63 R64 R65 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 22 23 23 24 24 26 26 27 27 28 28 28 29 29 30 31 31 32 32 34 34 34 35 36 36 36 14 15 18 21 21 22 25 30 33 14 16 18 17 22 37 23 25 38 25 28 30 29 33 34 17 39 16 19 20 21 40 18 41 42 43 44 45 46 47 23 24 48 26 27 31 49 32 50 29 51 52 53 54 33 35 55 35 56 36 57 58 59 60 61 62 1.8389 1.8956 1.2134 1.2604 1.2517 1.2295 1.2284 1.2266 1.228 1.4699 1.4665 1.3803 1.4332 1.3586 1.0119 1.4517 1.3463 1.0179 1.4409 1.4764 1.376 1.4643 1.3536 1.4686 1.5626 1.0913 1.5735 1.5304 1.5374 1.5698 1.0956 1.5561 1.0911 1.0938 1.0936 1.0943 1.0929 1.0939 1.0931 1.5416 1.5298 1.0946 1.3984 1.4014 1.3972 1.0868 1.3944 1.0862 1.5145 1.0876 1.0954 1.0924 1.0973 1.5566 1.3956 1.0859 1.3981 1.0859 1.5306 1.0946 1.0905 1.0858 1.0942 1.0942 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 14 14 14 16 17 17 22 23 23 25 25 25 28 29 29 33 1 1 1 9 9 17 1 1 1 16 16 19 9 9 9 15 15 21 10 10 10 14 14 18 2 2 9 15 15 15 42 42 43 15 15 15 45 45 46 3 3 4 5 5 10 11 11 11 22 22 24 23 23 26 6 6 11 24 24 31 24 24 32 12 12 12 29 29 51 13 13 13 28 28 53 7 7 12 26 26 35 27 27 35 8 8 13 13 13 13 36 36 57 31 31 32 34 34 34 60 60 61 1 9 9 9 10 10 10 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 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 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 36 36 36 15 16 18 18 22 37 37 25 38 38 28 30 30 33 34 34 9 17 39 17 39 39 16 19 20 19 20 20 15 21 40 21 40 40 14 18 41 18 41 41 9 17 17 42 43 44 43 44 44 45 46 47 46 47 47 4 16 16 10 23 23 22 24 48 24 48 48 26 27 27 11 12 12 31 49 49 32 50 50 29 51 52 51 52 52 28 53 54 53 54 54 12 33 33 35 55 55 35 56 56 13 30 30 36 57 58 57 58 58 32 59 59 60 61 62 61 62 62 89.7861 118.8023 93.8394 125.8384 122.7313 117.8898 119.2922 120.6468 119.2714 120.0818 115.6631 125.2763 118.8194 120.2968 119.3905 119.7414 104.0864 117.8108 111.4736 88.4873 115.525 116.7647 105.2899 109.2491 108.3254 110.8803 112.4322 110.4661 106.6977 115.3703 106.8047 111.8461 108.5774 107.2782 119.5125 117.4751 108.024 83.7937 112.9228 113.7005 132.066 135.7532 92.0586 111.4272 107.7591 111.4997 108.4735 108.6951 108.9093 110.4051 109.199 111.9585 108.5765 108.6259 107.9882 128.9869 113.4637 117.5414 123.7941 121.4355 114.7482 106.6278 113.5691 108.9532 109.7137 109.4199 108.4944 120.454 120.207 119.3322 124.3336 119.2562 116.4087 120.3737 119.7504 119.8728 120.2997 119.6593 120.041 110.2146 107.3272 109.6475 110.6478 110.5898 108.3363 110.0337 108.2404 111.0796 108.8432 110.7117 107.8455 124.857 117.2073 117.9357 120.0718 119.7396 120.1872 120.1504 119.7534 120.096 124.9161 117.645 117.4268 113.067 107.452 106.8282 110.6147 110.5275 108.1406 119.7719 120.1324 120.0956 111.6398 109.7078 110.7469 107.8846 108.4546 108.3021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D177 D178 15 15 15 14 14 14 16 16 16 18 18 18 14 14 14 18 18 18 14 14 16 16 22 22 22 37 37 37 17 17 37 37 25 25 25 38 38 38 23 23 38 38 28 28 30 30 25 25 25 30 30 30 25 25 28 28 33 33 33 34 34 34 29 29 34 34 29 29 29 33 33 33 1 1 1 9 9 9 39 39 39 1 1 1 19 19 19 20 20 20 1 1 1 16 16 16 20 20 20 1 1 1 16 16 16 19 19 19 9 9 15 15 40 40 10 10 14 14 41 41 5 5 5 10 10 10 11 11 22 22 48 48 23 23 27 27 23 23 26 26 24 24 49 49 24 24 50 50 12 12 12 51 51 51 52 52 52 7 7 12 12 26 26 55 55 27 27 56 56 13 13 13 57 57 57 58 58 58 1 1 1 1 1 1 9 9 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 34 34 34 34 34 14 14 14 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 28 28 28 28 28 28 30 30 30 30 29 29 29 29 29 29 33 33 33 33 34 34 34 34 34 34 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 32 29 29 29 29 29 29 29 29 29 33 33 33 33 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 9 17 39 16 19 20 1 17 39 1 17 39 15 21 40 15 21 40 2 17 2 17 14 18 41 14 18 41 5 23 5 23 22 24 48 22 24 48 6 12 6 12 6 11 6 11 29 51 52 29 51 52 7 33 7 33 28 53 54 28 53 54 8 30 8 30 36 57 58 36 57 58 10 18 41 10 18 41 10 18 41 9 21 40 9 21 40 9 21 40 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 3 4 3 4 3 4 2 9 2 9 2 9 11 24 48 11 24 48 26 27 26 27 26 27 31 49 31 49 32 50 32 50 35 55 35 55 35 56 35 56 13 53 54 13 53 54 13 53 54 8 13 8 13 32 59 32 59 31 59 31 59 60 61 62 60 61 62 60 61 62 34.2473 130.0779 -90.9304 -34.43 -153.5631 86.0523 -27.2459 -145.5766 95.3061 107.7099 -10.6207 -129.738 1.505 -123.3993 117.4841 -117.9245 117.1712 -1.9454 -165.7032 10.669 -35.6039 140.7683 129.2095 -131.9119 -1.6984 -47.377 51.5016 -178.2849 3.0265 -175.277 179.567 1.2636 161.9276 -77.1175 43.9291 -18.1133 102.8416 -136.1118 -0.5758 179.879 179.4654 -0.0797 1.3472 -179.0833 175.6116 -4.8189 -146.1516 -25.587 91.8845 39.1915 159.7562 -82.7724 3.8731 -176.0828 177.9719 -1.984 39.826 158.6513 -83.13 -148.8624 -30.0371 88.1816 176.2269 -2.4751 4.9458 -173.7562 -75.8629 46.4826 162.3353 95.4976 -142.1569 -26.3042 22.4407 -95.7053 151.1531 127.5899 9.4439 -103.6977 -114.4109 127.4431 14.3015 24.2867 151.3142 -90.5006 142.3263 -90.6462 27.5391 -93.4555 33.572 151.7573 54.9734 173.8625 -66.6725 -60.6314 58.2578 177.7228 174.0379 -67.073 52.392 58.3989 177.7035 -62.7597 174.3283 -66.367 53.1698 -61.2246 58.0801 177.6169 -166.8638 14.0773 70.948 -108.1109 -48.0091 132.932 45.9442 -130.1957 166.0741 -10.0658 -81.5837 102.2764 21.6565 -101.7308 139.3475 -159.9959 76.6168 -42.3049 126.5383 -54.4178 -114.2557 64.7882 5.2347 -175.7214 178.9625 -1.6754 -0.0898 179.2723 -179.1248 0.9274 -0.0701 179.982 0.1397 179.7051 -179.2216 0.3438 0.1804 -179.964 -179.8719 -0.0163 -57.1602 -175.6153 66.0115 -175.7097 65.8352 -52.538 64.2445 -54.2106 -172.5838 -17.0796 161.7189 162.8798 -18.3217 -0.0294 179.8065 -179.5928 0.2431 -0.1302 -179.9661 -179.9853 0.1788 60.2239 179.7655 -60.737 -60.3376 59.204 178.7015 179.9232 -60.5352 58.9623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00131 0.00161 0.00176 0.00248 0.00267 0.00296 0.00315 0.00360 0.00373 0.00386 0.00429 0.00451 0.00468 0.00525 0.00617 0.00714 0.00773 0.01312 0.01398 0.01490 0.01642 0.01730 0.01751 0.01777 0.02088 0.02369 0.02412 0.02522 0.02571 0.02703 0.02815 0.02849 0.03485 0.03629 0.03664 0.03825 0.03912 0.04086 0.04232 0.04249 0.04290 0.04348 0.04379 0.04447 0.04496 0.04508 0.04524 0.04658 0.04765 0.04840 0.04878 0.04990 0.05410 0.05485 0.05515 0.05792 0.05983 0.06040 0.06157 0.06225 0.06533 0.07222 0.07393 0.07472 0.08166 0.08232 0.08363 0.09216 0.09571 0.10801 0.10879 0.10917 0.11197 0.11457 0.11839 0.11932 0.11962 0.12260 0.12272 0.12361 0.12429 0.12592 0.12853 0.13270 0.13399 0.14571 0.14641 0.15145 0.15571 0.15749 0.15820 0.16318 0.17037 0.17074 0.17307 0.17843 0.18080 0.18335 0.18627 0.18846 0.18957 0.19127 0.19316 0.19416 0.19733 0.20181 0.20384 0.20489 0.21029 0.21745 0.22273 0.22333 0.22895 0.22915 0.23355 0.23858 0.25347 0.25487 0.26787 0.27620 0.27719 0.28243 0.28446 0.29315 0.29863 0.30139 0.30479 0.30653 0.31704 0.32969 0.33182 0.33274 0.33474 0.33598 0.33804 0.33866 0.33920 0.33964 0.34013 0.34128 0.34194 0.34206 0.34320 0.34480 0.34570 0.34647 0.34744 0.34759 0.34777 0.35006 0.35599 0.35721 0.35738 0.35963 0.36031 0.36148 0.36278 0.36980 0.37455 0.38184 0.41586 0.41774 0.42440 0.43532 0.46346 0.46517 0.46977 0.47082 0.47316 0.50910 0.51210 0.58392 0.75379 0.76111 0.80342 0.80536 0.81253 0.83513 0.84669 Angle between quadratic step and forces= 81.13 degrees. 1 2 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3.10000 -2.91232 0.24570 1.23828 -1.88689 -0.83792 2.32010 0.80188 -2.27234 2.89854 -0.17568 -1.42390 1.78506 0.37798 -1.77554 2.43207 -2.79246 1.33722 -0.73836 2.20852 -0.94976 -1.99413 1.13077 0.09137 -3.06691 3.12348 -0.02924 -0.00157 3.12889 -3.12632 0.01619 -0.00122 3.14128 0.00244 3.13645 -3.12801 0.00600 0.00315 -3.14096 -3.13936 -0.00028 -0.99764 -3.06507 1.15212 -3.06671 1.14904 -0.91696 1.12128 -0.94616 -3.01216 -0.29810 2.82252 2.84279 -0.31978 -0.00051 3.13822 -3.13448 0.00424 -0.00227 -3.14100 -3.14134 0.00312 1.05111 3.13750 -1.06006 -1.05309 1.03330 3.11893 3.14025 -1.05654 1.02909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000150 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.040935e-12 6-31G(d,p) (6D, 7F) 674 A 674 A 674 1214 674 136 136 4017.3745689597 62 62 62 1.00e+00 60 T 0.2173741 0.0392600 0.0357186 1 -2090.88046597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111 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 189 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 186 vectors produced by pass 0 Test12= 7.32D-14 1.00D-09 XBig12= 2.86D+02 5.97D+00. AX will form 96 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 7.32D-14 1.00D-09 XBig12= 7.01D+01 1.26D+00. 186 vectors produced by pass 2 Test12= 7.32D-14 1.00D-09 XBig12= 6.42D-01 6.50D-02. 186 vectors produced by pass 3 Test12= 7.32D-14 1.00D-09 XBig12= 3.02D-03 3.92D-03. 186 vectors produced by pass 4 Test12= 7.32D-14 1.00D-09 XBig12= 6.21D-06 1.45D-04. 147 vectors produced by pass 5 Test12= 7.32D-14 1.00D-09 XBig12= 7.98D-09 6.62D-06. 36 vectors produced by pass 6 Test12= 7.32D-14 1.00D-09 XBig12= 8.57D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 7.32D-14 1.00D-09 XBig12= 9.24D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1116 with 189 vectors. Isotropic polarizability for W= 0.000000 392.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT74589.300S 2021-10-18T03:44:20.000 -88.87473 -19.15476 -19.13991 -19.13966 -19.13048 -19.13010 -19.05935 -19.05778 -14.40220 -14.38262 -14.38258 -14.36483 -14.36285 -10.33302 -10.32225 -10.31053 -10.30440 -10.29606 -10.25751 -10.25102 -10.24871 -10.24562 -10.23919 -10.23808 -10.23612 -10.22599 -10.21470 -10.20738 -10.19639 -10.19536 -10.19492 -10.19474 -10.19403 -10.18186 -10.17605 -10.17418 -7.93581 -5.90048 -5.89761 -5.89070 -1.08370 -1.06132 -1.05674 -1.05128 -1.03875 -0.99363 -0.97700 -0.97027 -0.94189 -0.94009 -0.93258 -0.90489 -0.86000 -0.82590 -0.79568 -0.78091 -0.76888 -0.76100 -0.74923 -0.72928 -0.71987 -0.69434 -0.68717 -0.67490 -0.66454 -0.63620 -0.62525 -0.61494 -0.60606 -0.60416 -0.58530 -0.57279 -0.56389 -0.54889 -0.54321 -0.52886 -0.52097 -0.50592 -0.50232 -0.49723 -0.49156 -0.48693 -0.47835 -0.47711 -0.47096 -0.46842 -0.45820 -0.44873 -0.44716 -0.44338 -0.44143 -0.43892 -0.43658 -0.43225 -0.43050 -0.42574 -0.42273 -0.41502 -0.41248 -0.41168 -0.40699 -0.40368 -0.39919 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1.18392 1.18748 1.19689 1.21280 1.22059 1.22399 1.24063 1.24227 1.25179 1.27405 1.28122 1.28820 1.29885 1.31213 1.32069 1.33085 1.33567 1.34171 1.35916 1.36709 1.37043 1.39112 1.39373 1.39779 1.39926 1.40214 1.41414 1.41594 1.41905 1.42375 1.42885 1.43394 1.44541 1.46255 1.47578 1.48637 1.49304 1.49857 1.51316 1.51386 1.52164 1.53955 1.55660 1.57666 1.58347 1.59054 1.59740 1.61200 1.62272 1.63872 1.64059 1.64631 1.65439 1.66557 1.67888 1.68676 1.68979 1.70225 1.71101 1.72650 1.73507 1.74401 1.75405 1.75587 1.76619 1.76958 1.77368 1.77680 1.78159 1.78445 1.79423 1.80181 1.80216 1.80678 1.81379 1.81713 1.82875 1.83386 1.83517 1.83608 1.84587 1.85299 1.85435 1.86210 1.86555 1.87036 1.87419 1.87862 1.88030 1.88914 1.89165 1.89525 1.89659 1.90652 1.91200 1.91954 1.92325 1.92629 1.92680 1.93402 1.94463 1.95052 1.95666 1.96113 1.96871 1.97261 1.97520 1.98072 1.98565 1.99731 2.00007 2.00351 2.00474 2.01220 2.02080 2.02196 2.02814 2.03339 2.04081 2.04531 2.04686 2.04887 2.05703 2.06024 2.06300 2.07006 2.07274 2.08198 2.09176 2.09583 2.10570 2.11273 2.11514 2.12160 2.13310 2.13572 2.14247 2.15378 2.16038 2.16658 2.17745 2.19556 2.19906 2.20967 2.21378 2.21694 2.23386 2.24117 2.24298 2.25528 2.26244 2.26598 2.27557 2.28726 2.29345 2.30225 2.31717 2.32090 2.32398 2.33566 2.34075 2.34961 2.35506 2.36123 2.36252 2.37363 2.38040 2.39071 2.39411 2.40876 2.41201 2.42161 2.43763 2.44154 2.44617 2.46033 2.46295 2.46905 2.47369 2.49014 2.49390 2.49635 2.49831 2.50566 2.50967 2.51754 2.53003 2.53295 2.53622 2.54666 2.55198 2.55369 2.56883 2.57706 2.58072 2.58574 2.59855 2.60059 2.61088 2.61432 2.61994 2.62965 2.63842 2.65037 2.65768 2.65886 2.67107 2.67452 2.67549 2.68527 2.69309 2.69549 2.70452 2.71124 2.71539 2.72544 2.72611 2.73898 2.74791 2.75306 2.75654 2.75988 2.76812 2.77659 2.78807 2.79414 2.80091 2.81135 2.81431 2.82264 2.84959 2.85938 2.86698 2.87011 2.87833 2.88229 2.89522 2.89919 2.90588 2.91603 2.91963 2.92387 2.92597 2.93137 2.95258 2.96549 2.97097 2.98450 2.99983 3.00352 3.01641 3.04385 3.05591 3.06136 3.07053 3.07414 3.12531 3.15000 3.17237 3.18959 3.19114 3.19862 3.20713 3.21203 3.23772 3.24942 3.25289 3.25569 3.28927 3.32291 3.32659 3.33965 3.36746 3.38842 3.41321 3.42095 3.42655 3.43713 3.44366 3.45746 3.46345 3.47284 3.48503 3.48872 3.49431 3.50695 3.52885 3.53325 3.58822 3.89240 3.91529 3.95648 3.97144 4.05800 4.09965 4.12533 4.13088 4.15054 4.16338 4.16722 4.19623 4.19803 4.23588 4.26757 4.27478 4.29440 4.36948 4.37994 4.40344 4.40641 4.43530 4.44628 4.45962 4.48043 4.51924 4.56456 4.57994 4.61375 4.63476 4.64630 4.67748 4.71572 4.79044 4.84341 4.88972 4.90284 1-A. 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 58 59 60 61 62 S O O O O O O O N N N N N C 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 H H 0.021894 -0.522632 -0.654520 -0.647423 -0.553660 -0.568592 -0.531305 -0.557418 -0.421134 -0.510739 -0.564432 -0.567496 -0.455875 -0.064784 -0.131355 0.018369 -0.045860 0.568824 -0.314654 -0.298932 0.531630 0.613067 -0.081339 0.141741 0.813996 -0.136598 -0.125774 -0.059298 -0.065196 0.586709 -0.101278 -0.099179 0.576374 -0.064422 -0.096784 -0.324793 0.298910 0.310906 0.157974 0.110041 0.171510 0.114174 0.130686 0.111466 0.111330 0.123361 0.113676 0.147047 0.107469 0.105606 0.165221 0.152265 0.151321 0.149039 0.107967 0.107818 0.129795 0.138831 0.106608 0.122610 0.123177 0.124057 -1.00000 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 36 S O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C 0.021894 -0.522632 -0.654520 -0.647423 -0.553660 -0.568592 -0.531305 -0.557418 -0.421134 -0.211828 -0.253525 -0.567496 -0.455875 0.093190 -0.131355 0.128410 0.125650 0.568824 0.041671 0.049435 0.531630 0.613067 0.065708 0.141741 0.813996 -0.029129 -0.020167 0.258188 0.235164 0.586709 0.006689 0.008639 0.576374 0.204204 0.009824 0.045051 -1.00000 426.458 33.131 376.729 19.620 19.298 375.527 437.173 30.834 438.216 25.903 36.254 489.610 -5.2121 -0.6994 -0.0021 -0.0014 0.0007 2.4512 8.0780 14.2733 15.6907 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9118 13.9842 15.0775 21.3890 28.1394 29.7711 39.4975 43.1500 45.5516 50.1674 54.4122 62.4730 73.6718 93.4381 98.1056 113.6651 116.4550 131.9977 136.1522 158.1226 182.1635 193.8613 204.4060 220.0866 230.1641 235.9285 245.7479 251.7873 272.8330 274.9500 299.9967 305.7982 309.0554 325.1311 341.7731 349.0159 353.8838 373.9304 378.7587 396.0458 409.5829 416.2526 432.5390 445.6394 458.7666 489.3710 494.1400 510.2826 514.1714 524.0593 549.5770 571.2768 576.1084 609.3297 628.7837 635.5971 647.4291 664.5149 665.6098 679.5350 688.9322 701.3829 714.7634 734.1930 744.5900 764.8813 772.0493 779.5739 791.6490 798.5293 803.8095 814.8293 855.0935 860.0676 863.1374 873.1055 886.3419 922.6678 933.1397 941.9955 956.1974 962.7058 970.4140 981.2351 986.2485 1003.6138 1007.9845 1015.4813 1024.0597 1026.3495 1031.1569 1037.8147 1053.0298 1094.8423 1098.8773 1103.4118 1110.2898 1120.3179 1142.0822 1148.8694 1171.8710 1180.5019 1183.1380 1186.2295 1194.2121 1200.8828 1204.0059 1214.3963 1225.8238 1231.8707 1240.2972 1254.1799 1270.9242 1273.5830 1280.9560 1283.5740 1285.3227 1307.7500 1329.8517 1347.1677 1350.2638 1355.9934 1360.8928 1365.3456 1384.0015 1387.3582 1389.5123 1400.7615 1403.1338 1419.8259 1422.8374 1423.0924 1477.2262 1482.3766 1487.2066 1495.4194 1498.6810 1499.8420 1504.0609 1507.1009 1510.7234 1515.9053 1520.2467 1530.2272 1535.6622 1558.6688 1640.0898 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