Gaussian 16 GINC-DIZZY GMALLOCI cefpiramide opt 6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 65 65 (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 588.4469 -1 1 AuxInfo=1/0/N: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;10;11;12;13;14;15;16;17;3;4;5;6;7;8;9;1;2;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65/rA:65nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6168,-.5487,1.4877;5.9651,-.4751,-.5542;1.0621,3.5742,-.5877;4.6782,3.7128,.4549;-2.4491,.7188,1.7546;4.2484,2.654,-1.5261;-4.2244,1.5648,-1.733;-1.1453,-5.8311,.3846;-6.114,-.1399,1.4937;2.1408,1.9404,.7268;-.7273,.9717,.2207;-4.0471,-.2531,-.2839;8.4524,-1.2348,-1.3563;8.4513,-.1353,.513;9.739,-1.1658,-.9872;-8.3607,1.1626,-1.5608;9.7323,-.4918,.1563;1.3631,1.2252,1.7223;.1157,1.8355,1.0467;1.1295,2.6831,.2264;3.4719,1.7553,.5329;4.1196,.6841,1.0499;3.4128,-.4456,1.7956;-1.9595,.4784,.6526;5.6079,.4511,.9478;4.1647,2.735,-.3171;-2.6193,-.4377,-.37;-2.2242,-1.8819,-.1679;-2.4906,-2.4936,1.0461;-1.6043,-2.5661,-1.2003;-4.7193,.736,-.977;7.7249,-.6085,-.4337;-2.1265,-3.8271,1.2328;-1.2405,-3.8997,-1.0136;-6.1723,.72,-.7273;-1.5015,-4.5302,.2031;-6.7918,.2594,.553;-6.9988,1.1396,-1.6952;8.0792,-1.9094,-2.5739;-8.2836,.3027,.6501;-8.9894,.7497,-.4054;-10.4864,.8211,-.3812;-1.0934,-6.0206,1.3243;-.4399,.6981,-.7081;-4.612,-.8545,.2986;-8.9173,1.4935,-2.3359;1.4826,1.4733,2.7769;-.7294,2.2088,1.6251;3.579,-.1717,2.8375;3.8952,-1.3308,1.3812;5.8335,-.1623,1.8201;6.0215,1.4563,.8667;-2.3301,-.1713,-1.3866;-2.9798,-1.9336,1.8431;-1.4056,-2.0622,-2.1462;-2.3304,-4.3198,2.1835;-.7522,-4.4491,-1.8185;-6.5457,1.4752,-2.628;8.1261,-2.9876,-2.4209;7.0637,-1.6254,-2.85;8.7655,-1.6254,-3.3716;-8.8735,-.0003,1.5151;-10.8327,.8376,.6522;-10.8152,1.7278,-.8891;-10.9,-.0502,-.8891; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 cefpiramide 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 1 1 2 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 18 19 19 21 21 22 22 23 23 24 25 25 27 27 28 28 29 29 30 30 31 33 33 34 34 35 35 37 38 39 39 39 40 40 41 42 42 42 18 23 25 32 20 26 24 26 31 36 43 37 18 20 21 19 24 44 27 31 45 15 32 39 17 32 17 38 41 46 19 47 20 48 22 26 23 25 49 50 27 51 52 28 53 29 30 33 54 34 55 35 36 56 36 57 37 38 40 58 59 60 61 41 62 42 63 64 65 1.8072 1.8251 1.8004 1.769 1.2089 1.3475 1.2296 1.2146 1.2261 1.3609 0.96 1.2263 1.4517 1.3508 1.3578 1.4626 1.3958 1.01 1.4423 1.3822 1.01 1.3403 1.3314 1.4411 1.3767 1.2837 1.3274 1.3687 1.3787 1.01 1.5443 1.09 1.5553 1.09 1.3544 1.4705 1.527 1.5099 1.09 1.09 1.5232 1.09 1.09 1.5108 1.09 1.3853 1.385 1.3949 1.09 1.3949 1.09 1.4744 1.3947 1.09 1.395 1.09 1.495 1.3401 1.4956 1.09 1.09 1.09 1.09 1.3461 1.09 1.4989 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|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 18 25 36 18 18 20 19 19 24 27 27 31 15 15 32 17 13 38 38 41 14 1 1 1 10 10 19 11 11 11 18 18 20 3 3 10 10 10 22 21 21 23 1 1 1 22 22 49 5 5 11 2 2 2 22 22 51 4 4 6 12 12 12 24 24 28 27 27 29 28 28 33 28 28 34 7 7 12 2 2 13 29 29 36 30 30 36 31 31 37 8 8 33 9 9 35 16 16 35 13 13 13 59 59 60 37 37 41 16 16 40 41 41 41 63 63 64 1 2 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42 23 32 43 20 21 21 24 44 44 31 45 45 32 39 39 32 17 41 46 46 15 10 19 47 19 47 47 18 20 48 20 48 48 10 19 19 22 26 26 23 25 25 22 49 50 49 50 50 11 27 27 22 51 52 51 52 52 6 21 21 24 28 53 28 53 53 29 30 30 33 54 54 34 55 55 12 35 35 13 14 14 36 56 56 36 57 57 37 38 38 33 34 34 35 40 40 35 58 58 59 60 61 60 61 61 41 62 62 40 42 42 63 64 65 64 65 65 93.4854 100.3313 109.4712 97.1136 123.7762 139.1102 122.8755 121.0196 116.1049 122.8947 120.7895 116.3158 108.0277 120.3553 131.6169 103.8866 104.9834 122.0741 118.5878 119.3381 111.063 108.6242 116.3914 109.4912 86.4467 119.511 114.9541 118.6355 113.5592 93.1588 85.3881 121.9677 126.7685 134.1466 136.0993 89.5982 121.4753 116.9743 121.4866 123.3797 124.5858 112.0303 114.5118 108.9958 108.9956 102.1396 102.1395 120.0 124.0378 123.146 112.7811 109.3516 109.6969 109.6968 103.6961 103.6962 120.0003 126.3277 109.3797 124.2925 108.1652 111.9162 106.6823 111.8271 111.3586 106.7983 119.2773 119.3108 121.4119 119.2915 120.0164 120.6921 119.2921 120.0066 120.7013 126.6256 120.6328 112.7415 122.1304 125.8302 112.0393 120.006 120.0021 119.9919 120.0039 119.9938 120.0023 123.8307 118.8202 117.349 120.0463 119.9591 119.9946 121.8853 120.7272 117.3875 123.2297 119.5031 117.2672 109.4715 109.4714 109.4711 109.4709 109.4708 109.4717 118.7966 125.6837 115.5197 121.1631 117.0463 121.7906 109.4713 109.4712 109.4712 109.4712 109.4714 109.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 18 18 18 32 32 32 25 25 43 43 20 20 20 21 21 21 18 18 21 21 18 18 20 20 24 24 24 44 44 44 19 19 44 44 31 31 31 45 45 45 27 27 45 45 32 39 15 15 39 39 15 15 15 32 32 32 32 17 17 13 41 41 46 46 38 38 46 46 1 1 1 10 10 10 47 47 47 11 11 18 18 48 48 10 10 26 26 10 10 22 22 21 21 21 25 25 25 21 21 21 23 23 23 5 5 5 11 11 11 12 12 24 24 53 53 27 27 30 30 27 27 29 29 28 28 54 54 28 28 55 55 7 7 12 12 29 29 56 56 30 30 57 57 31 31 38 38 31 31 37 37 9 9 35 35 37 37 62 62 16 16 16 40 40 40 1 1 1 1 1 1 2 2 2 2 2 8 8 10 10 10 10 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 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 37 37 37 37 40 40 40 40 41 41 41 41 41 41 18 18 18 23 23 23 25 25 25 32 32 36 36 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 24 24 24 24 27 27 27 27 27 27 31 31 31 31 15 15 32 32 32 32 39 39 39 39 39 39 17 32 32 17 38 38 38 38 41 41 41 41 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 26 26 26 26 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 41 41 41 41 42 42 42 42 42 42 10 19 47 22 49 50 22 51 52 13 14 33 34 1 19 47 1 19 47 3 19 3 19 22 26 22 26 18 20 48 18 20 48 5 27 5 27 24 28 53 24 28 53 7 35 7 35 17 17 2 14 2 14 59 60 61 59 60 61 15 2 13 14 35 58 35 58 40 42 40 42 11 20 48 11 20 48 11 20 48 3 10 3 10 3 10 23 25 23 25 4 6 4 6 1 49 50 1 49 50 2 51 52 2 51 52 12 28 53 12 28 53 29 30 29 30 29 30 33 54 33 54 34 55 34 55 36 56 36 56 36 57 36 57 37 38 37 38 8 34 8 34 8 33 8 33 9 40 9 40 16 58 16 58 41 62 41 62 16 42 16 42 63 64 65 63 64 65 60.9885 156.3948 -71.1321 -46.6871 66.9788 -160.3528 179.9995 -66.9044 66.9033 -179.9292 0.0032 -20.2129 159.7535 126.3329 9.6507 -107.1298 -53.5929 -170.275 72.9445 174.59 -9.5633 -5.5043 170.3424 14.7597 -168.1028 -165.1278 12.0098 103.9656 -158.0937 -25.4007 -76.0341 21.9066 154.5996 -0.0103 -177.9111 179.9895 2.0887 86.2344 -150.1376 -33.6649 -93.7655 29.8626 146.3352 0.0076 179.8803 -179.9925 -0.1198 -0.0284 -179.9698 179.9428 0.0019 -0.1248 179.9342 75.9533 -164.0469 -44.0463 -103.9722 16.0277 136.0283 -0.0433 -179.9139 0.0244 0.0445 -0.0416 179.9587 179.9582 -0.0415 0.0349 -179.9308 -179.9649 0.0695 -3.0012 -117.3839 111.5038 106.0486 -8.3341 -139.4464 -132.923 112.6942 -18.4181 65.3488 -110.353 -175.3541 8.9441 -48.2838 136.0145 4.5854 -176.2178 -172.423 6.7739 92.886 -87.1374 -89.9768 89.9998 18.9547 -98.6911 136.6002 -160.332 82.0222 -42.6865 -89.6467 153.3995 27.307 89.6298 -27.324 -153.4165 36.0535 -87.6282 152.9714 -146.0241 90.2942 -29.1062 -62.894 117.0666 58.6487 -121.3907 -179.2965 0.664 179.9714 -0.0286 0.0117 -179.9883 -179.9574 0.0427 0.0023 -179.9976 -0.0131 179.9872 179.9868 -0.0128 -0.0148 179.9854 179.9851 -0.0147 -150.136 29.881 29.9827 -150.0003 179.9671 0.0007 -0.0332 -179.9996 -179.9531 0.0133 0.0467 -179.9869 0.0983 -179.926 -179.9185 0.0573 179.9772 -0.0231 -0.0069 179.9928 179.9126 -0.0871 -0.0635 179.9368 0.0188 179.9828 -179.9815 -0.0175 -158.8824 -38.8824 81.1173 21.1521 141.1521 -98.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.46617 3.48316 3.53676 3.32042 2.28700 2.36521 2.31719 2.38557 2.34446 2.57784 1.82887 2.37453 2.76116 2.62277 2.65694 2.70643 2.58186 1.90985 2.74037 2.55639 1.93451 2.56439 2.55707 2.75161 2.56931 2.51461 2.44028 2.55699 2.60222 1.91219 2.95469 2.06420 2.93557 2.06275 2.55926 2.91433 2.86649 2.83862 2.07246 2.06794 2.92512 2.06138 2.05257 2.87422 2.07218 2.64898 2.64663 2.63241 2.05130 2.63141 2.05311 2.82729 2.64704 2.05398 2.64521 2.05038 2.76798 2.58824 2.74072 2.04644 2.06396 2.06341 2.05712 2.57871 2.04837 2.83400 2.06019 2.06998 2.07016 1.63472 1.75909 1.91188 1.65902 2.20718 2.33448 2.13887 2.06804 2.07565 2.11074 2.13608 2.03571 1.88852 2.12466 2.27000 1.84809 1.85879 2.13251 2.07261 2.07806 1.94343 1.93601 2.04199 1.91350 1.53908 1.97684 2.02913 2.09453 2.03761 1.88213 1.48025 1.96059 1.98755 2.33345 2.35518 1.59290 2.07691 2.02698 2.17807 2.18454 2.11095 1.98760 2.03035 1.89170 1.83876 1.92629 1.90935 1.85825 2.15023 2.14115 1.99047 1.96766 1.85518 1.79496 1.95312 1.95687 1.92759 2.24121 2.01472 2.02698 1.93085 1.93272 1.89912 1.91561 1.88251 1.90202 2.10913 2.10525 2.06880 2.11101 2.08607 2.08604 2.11354 2.08926 2.08038 2.13809 2.13122 2.01386 2.14247 2.25466 1.88593 2.09160 2.09723 2.09435 2.09045 2.11227 2.08046 2.16810 2.03045 2.08464 2.14211 2.05011 2.09096 2.16049 2.11885 2.00385 2.13069 2.04322 2.10928 1.92487 1.91586 1.87639 1.91448 1.91549 1.91643 2.14648 2.05009 2.08662 2.06818 2.03587 2.17913 1.92671 1.93509 1.93461 1.89348 1.89392 1.87857 0.95568 2.68383 -1.24048 -0.79445 1.38741 -2.91229 -1.82030 0.32563 2.35188 -2.98195 0.17928 -0.00102 3.13967 1.95089 -0.11386 -2.17193 -0.81063 -2.87539 1.34973 -2.97003 0.11458 -0.25427 2.83034 0.19931 -2.89159 -2.40521 0.78708 2.13225 -2.40513 -0.14196 -1.04796 0.69785 2.96101 0.00456 -3.08287 -3.09826 0.09750 1.13277 -3.02251 -0.93235 -2.04917 0.07873 2.16889 -0.02496 3.11067 -3.12843 0.00720 -0.00385 3.13996 -3.12489 0.00069 0.01424 3.13981 1.98353 -2.18831 -0.10439 -1.15531 0.95604 3.03996 -0.00522 3.12680 0.00259 0.00562 -0.00327 3.13707 3.13930 -0.00355 0.00457 -3.13609 -3.13800 0.00453 0.19526 -1.86415 2.43441 2.16112 0.10171 -1.88291 -2.11230 2.11147 0.12685 0.86267 -2.22072 2.97632 -0.10707 -1.34943 1.85037 0.04628 -3.07944 3.13244 0.00672 0.54948 -2.61497 -2.53811 0.58062 0.37994 -1.78421 2.45991 -2.77654 1.34249 -0.69658 -1.45569 2.73724 0.56018 1.70010 -0.39016 -2.56722 0.64064 -1.49728 2.71585 -2.55480 1.59046 -0.47958 -1.11600 2.02230 1.02081 -2.12408 3.07877 -0.06612 3.13282 -0.02164 -0.00555 3.12318 -3.13672 0.00107 0.00166 3.13944 0.00506 -3.14094 -3.12368 0.01351 0.00269 3.14060 -3.13511 0.00279 3.12075 -0.01799 -0.01490 3.12954 3.14007 -0.00060 0.00287 -3.13780 3.13924 -0.00323 0.00127 -3.14120 0.00797 -3.13168 -3.13655 0.00698 3.13605 -0.00425 -0.00284 3.14005 3.13767 -0.00357 -0.00581 3.13614 0.00026 3.14084 3.14149 -0.00112 3.13236 -1.05201 1.03329 -0.00824 2.09058 -2.10730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000131 0.000037 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.691711e-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 R66 R67 R68 R69 1 1 2 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 18 19 19 21 21 22 22 23 23 24 25 25 27 27 28 28 29 29 30 30 31 33 33 34 34 35 35 37 38 39 39 39 40 40 41 42 42 42 18 23 25 32 20 26 24 26 31 36 43 37 18 20 21 19 24 44 27 31 45 15 32 39 17 32 17 38 41 46 19 47 20 48 22 26 23 25 49 50 27 51 52 28 53 29 30 33 54 34 55 35 36 56 36 57 37 38 40 58 59 60 61 41 62 42 63 64 65 1.8342 1.8432 1.8716 1.7571 1.2102 1.2516 1.2262 1.2624 1.2406 1.3641 0.9678 1.2565 1.4611 1.3879 1.406 1.4322 1.3663 1.0106 1.4501 1.3528 1.0237 1.357 1.3531 1.4561 1.3596 1.3307 1.2913 1.3531 1.377 1.0119 1.5636 1.0923 1.5534 1.0916 1.3543 1.5422 1.5169 1.5021 1.0967 1.0943 1.5479 1.0908 1.0862 1.521 1.0965 1.4018 1.4005 1.393 1.0855 1.3925 1.0865 1.4961 1.4008 1.0869 1.3998 1.085 1.4647 1.3696 1.4503 1.0829 1.0922 1.0919 1.0886 1.3646 1.0839 1.4997 1.0902 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 25 36 18 18 20 19 19 24 27 27 31 15 15 32 17 13 38 38 41 14 1 1 1 10 10 19 11 11 11 18 18 20 3 3 10 10 10 22 21 21 23 1 1 1 22 22 49 5 5 11 2 2 2 22 22 51 4 4 6 12 12 12 24 24 28 27 27 29 28 28 33 28 28 34 7 7 12 2 2 13 29 29 36 30 30 36 31 31 37 8 8 33 9 9 35 16 16 35 13 13 13 59 59 60 37 37 41 16 16 40 41 41 41 63 63 64 1 2 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42 23 32 43 20 21 21 24 44 44 31 45 45 32 39 39 32 17 41 46 46 15 10 19 47 19 47 47 18 20 48 20 48 48 10 19 19 22 26 26 23 25 25 22 49 50 49 50 50 11 27 27 22 51 52 51 52 52 6 21 21 24 28 53 28 53 53 29 30 30 33 54 54 34 55 55 12 35 35 13 14 14 36 56 56 36 57 57 37 38 38 33 34 34 35 40 40 35 58 58 59 60 61 60 61 61 41 62 62 40 42 42 63 64 65 64 65 65 93.6629 100.7887 109.5427 95.0548 126.4624 133.7559 122.5481 118.4899 118.926 120.9363 122.3884 116.6375 108.2044 121.7339 130.0615 105.8879 106.5007 122.1838 118.7521 119.0641 111.3504 110.9253 116.9975 109.6357 88.1829 113.2645 116.2605 120.0076 116.7467 107.8383 84.8118 112.3336 113.878 133.6967 134.9421 91.2662 118.9981 116.1373 124.7941 125.1648 120.9484 113.8813 116.3303 108.3867 105.3531 110.3684 109.3977 106.4696 123.1991 122.6789 114.0456 112.7384 106.2942 102.8435 111.9054 112.1205 110.4425 128.4119 115.4349 116.1377 110.6294 110.737 108.8117 109.7562 107.8601 108.978 120.844 120.6219 118.5338 120.952 119.5229 119.521 121.0969 119.7056 119.1971 122.5035 122.11 115.3857 122.7543 129.1825 108.0556 119.8396 120.1626 119.9973 119.7737 121.0242 119.2018 124.2228 116.336 119.441 122.734 117.4628 119.8031 123.7868 121.4012 114.8119 122.0795 117.0677 120.8527 110.2871 109.7704 107.5094 109.6915 109.7496 109.8033 122.984 117.4616 119.5544 118.4982 116.6469 124.8549 110.3926 110.8722 110.8449 108.4882 108.5138 107.6341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 18 18 18 32 32 32 25 25 43 43 20 20 20 21 21 21 18 18 21 21 18 18 20 20 24 24 24 44 44 44 19 19 44 44 31 31 31 45 45 45 27 27 45 45 32 39 15 15 39 39 15 15 15 32 32 32 32 17 17 13 41 41 46 46 38 38 46 46 1 1 1 10 10 10 47 47 47 11 11 18 18 48 48 10 10 26 26 10 10 22 22 21 21 21 25 25 25 21 21 21 23 23 23 5 5 5 11 11 11 12 12 24 24 53 53 27 27 30 30 27 27 29 29 28 28 54 54 28 28 55 55 7 7 12 12 29 29 56 56 30 30 57 57 31 31 38 38 31 31 37 37 9 9 35 35 37 37 62 62 16 16 16 40 40 1 1 1 1 1 1 2 2 2 2 2 8 8 10 10 10 10 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 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 37 37 37 37 40 40 40 40 41 41 41 41 41 18 18 18 23 23 23 25 25 25 32 32 36 36 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 24 24 24 24 27 27 27 27 27 27 31 31 31 31 15 15 32 32 32 32 39 39 39 39 39 39 17 32 32 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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 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 0 588.4469 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AuxInfo=1/0/N: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;10;11;12;13;14;15;16;17;3;4;5;6;7;8;9;1;2;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65/rA:65nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2132,-.7726,1.1227;6.3876,1.0477,-1.0016;.7989,3.1578,-.422;3.3525,4.47,.8946;-2.4415,.5367,1.8377;5.0021,3.5918,-.3826;-3.706,1.3496,-1.2045;-1.6065,-6.2252,1.7558;-6.5279,-1.5186,.1553;2.1979,1.95,1.0932;-.6234,.427,.4638;-4.0005,-.6721,-.205;7.7492,-1.0759,-2.0633;7.0376,-1.5008,-.0556;8.1295,-2.342,-1.757;-7.7674,1.968,-1.5331;7.7019,-2.5742,-.5608;1.5791,.8182,1.7796;.1971,1.3094,1.2379;1.0355,2.3544,.4516;3.5672,2.1139,.8191;4.4027,1.0629,.9965;3.977,-.3293,1.4227;-1.899,.1003,.8283;5.8837,1.2105,.7935;4.0108,3.5292,.3966;-2.5772,-.9313,-.1054;-2.321,-2.3387,.4111;-2.7243,-2.716,1.6995;-1.6791,-3.2882,-.3939;-4.462,.4668,-.7706;7.0759,-.569,-1.0047;-2.5001,-4.0074,2.1711;-1.4447,-4.5812,.0669;-5.9514,.5878,-.8457;-1.8575,-4.9461,1.3537;-6.886,-.4356,-.3717;-6.4401,1.7401,-1.4018;8.0668,-.4708,-3.3491;-8.2877,-.112,-.5562;-8.7126,1.0556,-1.1202;-10.1487,1.4324,-1.3318;-1.9357,-6.3517,2.6571;-.2531,.0595,-.4017;-4.7039,-1.345,.1117;-8.0731,2.8381,-1.9496;1.7112,.8465,2.8635;-.4257,1.7428,2.0227;4.1974,-.4873,2.4853;4.5604,-1.0726,.8709;6.4468,.4523,1.3394;6.2351,2.2047,1.0537;-2.1287,-.8296,-1.1009;-3.2077,-1.9879,2.3433;-1.3603,-3.0169,-1.3964;-2.8187,-4.2863,3.1721;-.9482,-5.3161,-.5581;-5.7699,2.5124,-1.7584;7.1531,-.2956,-3.9212;8.5902,.4748,-3.193;8.7105,-1.1642,-3.8873;-9.017,-.8423,-.225;-10.806,.6375,-.9787;-10.3946,2.3525,-.7906;-10.3534,1.6072,-2.3937; Gaussian 16 GINC-DIZZY GMALLOCI cefpiramide 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 0 0 0 0 0 0 0 0 588.4469 AuxInfo=1/0/N: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;10;11;12;13;14;15;16;17;3;4;5;6;7;8;9;1;2;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65/rA:65nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2132,-.7726,1.1227;6.3876,1.0477,-1.0016;.7989,3.1578,-.422;3.3525,4.47,.8946;-2.4415,.5367,1.8377;5.0021,3.5918,-.3826;-3.706,1.3496,-1.2045;-1.6065,-6.2252,1.7558;-6.5279,-1.5186,.1553;2.1979,1.95,1.0932;-.6234,.427,.4638;-4.0005,-.6721,-.205;7.7492,-1.0759,-2.0633;7.0376,-1.5008,-.0556;8.1295,-2.342,-1.757;-7.7674,1.968,-1.5331;7.7019,-2.5742,-.5608;1.5791,.8182,1.7796;.1971,1.3094,1.2379;1.0355,2.3544,.4516;3.5672,2.1139,.8191;4.4027,1.0629,.9965;3.977,-.3293,1.4227;-1.899,.1003,.8283;5.8837,1.2105,.7935;4.0108,3.5292,.3966;-2.5772,-.9313,-.1054;-2.321,-2.3387,.4111;-2.7243,-2.716,1.6995;-1.6791,-3.2882,-.3939;-4.462,.4668,-.7706;7.0759,-.569,-1.0047;-2.5001,-4.0074,2.1711;-1.4447,-4.5812,.0669;-5.9514,.5878,-.8457;-1.8575,-4.9461,1.3537;-6.886,-.4356,-.3717;-6.4401,1.7401,-1.4018;8.0668,-.4708,-3.3491;-8.2877,-.112,-.5562;-8.7126,1.0556,-1.1202;-10.1487,1.4324,-1.3318;-1.9357,-6.3517,2.6571;-.2531,.0595,-.4017;-4.7039,-1.345,.1117;-8.0731,2.8381,-1.9496;1.7112,.8465,2.8635;-.4257,1.7428,2.0227;4.1974,-.4873,2.4853;4.5604,-1.0726,.8709;6.4468,.4523,1.3394;6.2351,2.2047,1.0537;-2.1287,-.8296,-1.1009;-3.2077,-1.9879,2.3433;-1.3603,-3.0169,-1.3964;-2.8187,-4.2863,3.1721;-.9482,-5.3161,-.5581;-5.7699,2.5124,-1.7584;7.1531,-.2956,-3.9212;8.5902,.4748,-3.193;8.7105,-1.1642,-3.8873;-9.017,-.8423,-.225;-10.806,.6375,-.9787;-10.3946,2.3525,-.7906;-10.3534,1.6072,-2.3937; cefpiramide opt 6-31G** 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 R66 R67 R68 R69 1 1 2 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 18 19 19 21 21 22 22 23 23 24 25 25 27 27 28 28 29 29 30 30 31 33 33 34 34 35 35 37 38 39 39 39 40 40 41 42 42 42 18 23 25 32 20 26 24 26 31 36 43 37 18 20 21 19 24 44 27 31 45 15 32 39 17 32 17 38 41 46 19 47 20 48 22 26 23 25 49 50 27 51 52 28 53 29 30 33 54 34 55 35 36 56 36 57 37 38 40 58 59 60 61 41 62 42 63 64 65 1.8342 1.8432 1.8716 1.7571 1.2102 1.2516 1.2262 1.2624 1.2406 1.3641 0.9678 1.2565 1.4611 1.3879 1.406 1.4322 1.3663 1.0106 1.4501 1.3528 1.0237 1.357 1.3531 1.4561 1.3596 1.3307 1.2913 1.3531 1.377 1.0119 1.5636 1.0923 1.5534 1.0916 1.3543 1.5422 1.5169 1.5021 1.0967 1.0943 1.5479 1.0908 1.0862 1.521 1.0965 1.4018 1.4005 1.393 1.0855 1.3925 1.0865 1.4961 1.4008 1.0869 1.3998 1.085 1.4647 1.3696 1.4503 1.0829 1.0922 1.0919 1.0886 1.3646 1.0839 1.4997 1.0902 1.0954 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 25 36 18 18 20 19 19 24 27 27 31 15 15 32 17 13 38 38 41 14 1 1 1 10 10 19 11 11 11 18 18 20 3 3 10 10 10 22 21 21 23 1 1 1 22 22 49 5 5 11 2 2 2 22 22 51 4 4 6 12 12 12 24 24 28 27 27 29 28 28 33 28 28 34 7 7 12 2 2 13 29 29 36 30 30 36 31 31 37 8 8 33 9 9 35 16 16 35 13 13 13 59 59 60 37 37 41 16 16 40 41 41 41 63 63 64 1 2 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42 23 32 43 20 21 21 24 44 44 31 45 45 32 39 39 32 17 41 46 46 15 10 19 47 19 47 47 18 20 48 20 48 48 10 19 19 22 26 26 23 25 25 22 49 50 49 50 50 11 27 27 22 51 52 51 52 52 6 21 21 24 28 53 28 53 53 29 30 30 33 54 54 34 55 55 12 35 35 13 14 14 36 56 56 36 57 57 37 38 38 33 34 34 35 40 40 35 58 58 59 60 61 60 61 61 41 62 62 40 42 42 63 64 65 64 65 65 93.6629 100.7887 109.5427 95.0548 126.4624 133.7559 122.5481 118.4899 118.926 120.9363 122.3884 116.6375 108.2044 121.7339 130.0615 105.8879 106.5007 122.1838 118.7521 119.0641 111.3504 110.9253 116.9975 109.6357 88.1829 113.2645 116.2605 120.0076 116.7467 107.8383 84.8118 112.3336 113.878 133.6967 134.9421 91.2662 118.9981 116.1373 124.7941 125.1648 120.9484 113.8813 116.3303 108.3867 105.3531 110.3684 109.3977 106.4696 123.1991 122.6789 114.0456 112.7384 106.2942 102.8435 111.9054 112.1205 110.4425 128.4119 115.4349 116.1377 110.6294 110.737 108.8117 109.7562 107.8601 108.978 120.844 120.6219 118.5338 120.952 119.5229 119.521 121.0969 119.7056 119.1971 122.5035 122.11 115.3857 122.7543 129.1825 108.0556 119.8396 120.1626 119.9973 119.7737 121.0242 119.2018 124.2228 116.336 119.441 122.734 117.4628 119.8031 123.7868 121.4012 114.8119 122.0795 117.0677 120.8527 110.2871 109.7704 107.5094 109.6915 109.7496 109.8033 122.984 117.4616 119.5544 118.4982 116.6469 124.8549 110.3926 110.8722 110.8449 108.4882 108.5138 107.6341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 23 18 18 18 32 32 32 25 25 43 43 20 20 20 21 21 21 18 18 21 21 18 18 20 20 24 24 24 44 44 44 19 19 44 44 31 31 31 45 45 45 27 27 45 45 32 39 15 15 39 39 15 15 15 32 32 32 32 17 17 13 41 41 46 46 38 38 46 46 1 1 1 10 10 10 47 47 47 11 11 18 18 48 48 10 10 26 26 10 10 22 22 21 21 21 25 25 25 21 21 21 23 23 23 5 5 5 11 11 11 12 12 24 24 53 53 27 27 30 30 27 27 29 29 28 28 54 54 28 28 55 55 7 7 12 12 29 29 56 56 30 30 57 57 31 31 38 38 31 31 37 37 9 9 35 35 37 37 62 62 16 16 16 40 40 40 1 1 1 1 1 1 2 2 2 2 2 8 8 10 10 10 10 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 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 37 37 37 37 40 40 40 40 41 41 41 41 41 41 18 18 18 23 23 23 25 25 25 32 32 36 36 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 24 24 24 24 27 27 27 27 27 27 31 31 31 31 15 15 32 32 32 32 39 39 39 39 39 39 17 32 32 17 38 38 38 38 41 41 41 41 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 26 26 26 26 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 41 41 41 41 42 42 42 42 42 42 10 19 47 22 49 50 22 51 52 13 14 33 34 1 19 47 1 19 47 3 19 3 19 22 26 22 26 18 20 48 18 20 48 5 27 5 27 24 28 53 24 28 53 7 35 7 35 17 17 2 14 2 14 59 60 61 59 60 61 15 2 13 14 35 58 35 58 40 42 40 42 11 20 48 11 20 48 11 20 48 3 10 3 10 3 10 23 25 23 25 4 6 4 6 1 49 50 1 49 50 2 51 52 2 51 52 12 28 53 12 28 53 29 30 29 30 29 30 33 54 33 54 34 55 34 55 36 56 36 56 36 57 36 57 37 38 37 38 8 34 8 34 8 33 8 33 9 40 9 40 16 58 16 58 41 62 41 62 16 42 16 42 63 64 65 63 64 65 54.7566 153.7723 -71.0744 -45.5185 79.4927 -166.8616 -104.2953 18.6576 134.7529 -170.853 10.2727 -0.0586 179.8896 111.778 -6.5239 -124.4424 -46.4456 -164.7475 77.334 -170.1701 6.5649 -14.5685 162.1665 11.4196 -165.6756 -137.8083 45.0965 122.1681 -137.8045 -8.1348 -60.0431 39.9843 169.6539 0.262 -176.6346 -177.5175 5.5859 64.9037 -173.1768 -53.4194 -117.4084 4.5111 124.2686 -1.43 178.2281 -179.2459 0.4122 -0.2207 179.9064 -179.0429 0.0393 0.8158 179.8981 113.6477 -125.3809 -5.9811 -66.1946 54.7769 174.1766 -0.2994 179.1523 0.1481 0.3219 -0.1875 179.7408 179.8685 -0.2032 0.2621 -179.6845 -179.7941 0.2593 11.1878 -106.8081 139.4814 123.8233 5.8275 -107.883 -121.0259 120.9782 7.2677 49.4274 -127.2375 170.5304 -6.1345 -77.3165 106.0186 2.6513 -176.4392 179.4755 0.385 31.4826 -149.8272 -145.4234 33.2668 21.7693 -102.2278 140.9423 -159.0838 76.9191 -39.9108 -83.4044 156.8329 32.0964 97.4087 -22.3539 -147.0905 36.7053 -85.7886 155.6065 -146.3798 91.1263 -27.4786 -63.9421 115.8693 58.4879 -121.7007 176.4003 -3.7884 179.4973 -1.2396 -0.3179 178.9451 -179.7207 0.061 0.0949 179.8766 0.2897 -179.9626 -178.9734 0.7743 0.1542 179.9429 -179.6286 0.1601 178.806 -1.0308 -0.8536 179.3097 179.9126 -0.0345 0.1644 -179.7826 179.8654 -0.1848 0.0728 -179.9774 0.4568 -179.4322 -179.7111 0.3998 179.6823 -0.2433 -0.1627 179.9117 179.775 -0.2044 -0.333 179.6876 0.015 179.9569 179.994 -0.0641 179.471 -60.2757 59.2035 -0.4719 119.7815 -120.7394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00112 0.00129 0.00200 0.00239 0.00280 0.00326 0.00357 0.00417 0.00487 0.00646 0.00685 0.00691 0.00759 0.00816 0.00867 0.00964 0.00972 0.01173 0.01397 0.01417 0.01468 0.01492 0.01523 0.01641 0.01657 0.01755 0.01759 0.01827 0.02004 0.02096 0.02173 0.02216 0.02336 0.02361 0.02413 0.02731 0.02800 0.02805 0.02845 0.03121 0.03236 0.03535 0.03855 0.04072 0.04271 0.04716 0.04840 0.05136 0.05327 0.05496 0.05528 0.05614 0.05630 0.05724 0.05860 0.06038 0.06046 0.06050 0.06085 0.06156 0.06771 0.07172 0.07284 0.07366 0.08806 0.09138 0.09365 0.10864 0.10872 0.10916 0.11437 0.11732 0.11943 0.12038 0.12109 0.12423 0.12537 0.12710 0.13152 0.13211 0.13395 0.14234 0.14355 0.14906 0.15224 0.15881 0.16146 0.16253 0.16643 0.16745 0.16987 0.17170 0.17505 0.17697 0.17782 0.17985 0.17993 0.18443 0.18645 0.18861 0.18986 0.19056 0.19288 0.19391 0.19513 0.19682 0.19982 0.20220 0.20355 0.20543 0.20854 0.21461 0.21869 0.22015 0.22330 0.22352 0.22556 0.22676 0.23284 0.23371 0.24288 0.24731 0.26391 0.28407 0.28609 0.30057 0.31186 0.31280 0.31388 0.31617 0.31996 0.32264 0.32794 0.32827 0.33016 0.33034 0.33663 0.34111 0.34168 0.34312 0.34342 0.34524 0.34587 0.34867 0.35011 0.35322 0.35655 0.35724 0.35798 0.35970 0.36305 0.36370 0.36745 0.36896 0.37035 0.37430 0.37751 0.37802 0.38679 0.38837 0.40191 0.41617 0.41982 0.42442 0.43534 0.45039 0.45153 0.45467 0.46649 0.46941 0.47023 0.47045 0.48024 0.48591 0.48749 0.51716 0.52215 0.55117 0.56401 0.58080 0.60463 0.63217 0.65106 0.71833 0.76110 0.76737 0.81481 0.85472 Angle between quadratic step and forces= 79.36 degrees. 1 2 0.00001172 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 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 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 3.46617 3.48316 3.53676 3.32043 2.28700 2.36521 2.31719 2.38557 2.34446 2.57784 1.82887 2.37453 2.76116 2.62277 2.65694 2.70643 2.58186 1.90985 2.74037 2.55639 1.93451 2.56439 2.55707 2.75161 2.56931 2.51461 2.44028 2.55699 2.60222 1.91219 2.95469 2.06420 2.93557 2.06275 2.55926 2.91432 2.86649 2.83862 2.07246 2.06794 2.92512 2.06138 2.05257 2.87422 2.07218 2.64898 2.64663 2.63241 2.05130 2.63141 2.05311 2.82729 2.64704 2.05398 2.64521 2.05038 2.76798 2.58824 2.74072 2.04644 2.06396 2.06341 2.05712 2.57871 2.04837 2.83400 2.06019 2.06998 2.07016 1.63473 1.75909 1.91188 1.65902 2.20718 2.33448 2.13887 2.06804 2.07565 2.11074 2.13608 2.03571 1.88852 2.12466 2.27000 1.84809 1.85879 2.13251 2.07261 2.07806 1.94343 1.93601 2.04199 1.91350 1.53908 1.97684 2.02913 2.09453 2.03761 1.88213 1.48025 1.96059 1.98755 2.33345 2.35518 1.59290 2.07691 2.02698 2.17807 2.18454 2.11095 1.98760 2.03035 1.89170 1.83876 1.92629 1.90935 1.85825 2.15023 2.14115 1.99047 1.96766 1.85518 1.79496 1.95312 1.95687 1.92759 2.24121 2.01472 2.02698 1.93085 1.93272 1.89912 1.91561 1.88251 1.90202 2.10913 2.10525 2.06880 2.11101 2.08607 2.08604 2.11354 2.08926 2.08038 2.13809 2.13122 2.01386 2.14247 2.25466 1.88593 2.09160 2.09723 2.09435 2.09045 2.11227 2.08046 2.16810 2.03045 2.08464 2.14211 2.05011 2.09096 2.16049 2.11885 2.00385 2.13069 2.04322 2.10928 1.92487 1.91585 1.87639 1.91448 1.91549 1.91643 2.14648 2.05009 2.08662 2.06818 2.03587 2.17913 1.92671 1.93509 1.93461 1.89348 1.89392 1.87857 0.95568 2.68383 -1.24048 -0.79445 1.38741 -2.91228 -1.82030 0.32564 2.35188 -2.98195 0.17929 -0.00102 3.13967 1.95089 -0.11386 -2.17193 -0.81063 -2.87539 1.34973 -2.97003 0.11458 -0.25427 2.83034 0.19931 -2.89158 -2.40521 0.78708 2.13224 -2.40514 -0.14198 -1.04795 0.69786 2.96102 0.00457 -3.08286 -3.09826 0.09749 1.13278 -3.02251 -0.93234 -2.04916 0.07873 2.16890 -0.02496 3.11067 -3.12843 0.00719 -0.00385 3.13996 -3.12489 0.00069 0.01424 3.13981 1.98353 -2.18831 -0.10439 -1.15531 0.95604 3.03996 -0.00523 3.12680 0.00259 0.00562 -0.00327 3.13707 3.13930 -0.00355 0.00457 -3.13609 -3.13800 0.00452 0.19526 -1.86415 2.43441 2.16112 0.10171 -1.88291 -2.11230 2.11147 0.12685 0.86267 -2.22071 2.97632 -0.10707 -1.34943 1.85037 0.04627 -3.07944 3.13244 0.00672 0.54947 -2.61498 -2.53812 0.58062 0.37995 -1.78421 2.45991 -2.77654 1.34249 -0.69657 -1.45568 2.73725 0.56019 1.70010 -0.39015 -2.56721 0.64063 -1.49729 2.71585 -2.55481 1.59045 -0.47959 -1.11600 2.02230 1.02081 -2.12408 3.07877 -0.06612 3.13282 -0.02164 -0.00555 3.12318 -3.13672 0.00106 0.00166 3.13944 0.00506 -3.14094 -3.12368 0.01351 0.00269 3.14060 -3.13511 0.00279 3.12075 -0.01799 -0.01490 3.12954 3.14007 -0.00060 0.00287 -3.13780 3.13924 -0.00322 0.00127 -3.14120 0.00797 -3.13168 -3.13655 0.00698 3.13605 -0.00425 -0.00284 3.14005 3.13767 -0.00357 -0.00581 3.13614 0.00026 3.14084 3.14149 -0.00112 3.13236 -1.05201 1.03330 -0.00824 2.09058 -2.10730 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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2.02698 1.93085 1.93272 1.89912 1.91561 1.88251 1.90202 2.10913 2.10525 2.06880 2.11101 2.08607 2.08604 2.11354 2.08926 2.08038 2.13809 2.13122 2.01386 2.14247 2.25466 1.88593 2.09160 2.09723 2.09435 2.09045 2.11227 2.08046 2.16810 2.03045 2.08464 2.14211 2.05011 2.09096 2.16049 2.11885 2.00385 2.13069 2.04322 2.10928 1.92487 1.91586 1.87639 1.91448 1.91549 1.91643 2.14648 2.05009 2.08662 2.06818 2.03587 2.17913 1.92671 1.93509 1.93461 1.89348 1.89392 1.87857 0.95568 2.68383 -1.24048 -0.79445 1.38741 -2.91229 -1.82030 0.32564 2.35188 -2.98195 0.17929 -0.00103 3.13966 1.95089 -0.11386 -2.17193 -0.81063 -2.87538 1.34973 -2.97003 0.11458 -0.25427 2.83034 0.19931 -2.89159 -2.40521 0.78708 2.13223 -2.40514 -0.14198 -1.04795 0.69785 2.96102 0.00457 -3.08286 -3.09826 0.09749 1.13278 -3.02251 -0.93235 -2.04916 0.07874 2.16890 -0.02495 3.11067 -3.12843 0.00719 -0.00385 3.13996 -3.12489 0.00069 0.01424 3.13981 1.98353 -2.18831 -0.10439 -1.15531 0.95604 3.03996 -0.00523 3.12680 0.00259 0.00562 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0.000010 0.000060 0.000040 YES YES YES YES -2.325352e-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 R61 R62 R63 R64 R65 R66 R67 R68 R69 1 1 2 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 18 19 19 21 21 22 22 23 23 24 25 25 27 27 28 28 29 29 30 30 31 33 33 34 34 35 35 37 38 39 39 39 40 40 41 42 42 42 18 23 25 32 20 26 24 26 31 36 43 37 18 20 21 19 24 44 27 31 45 15 32 39 17 32 17 38 41 46 19 47 20 48 22 26 23 25 49 50 27 51 52 28 53 29 30 33 54 34 55 35 36 56 36 57 37 38 40 58 59 60 61 41 62 42 63 64 65 1.8342 1.8432 1.8716 1.7571 1.2102 1.2516 1.2262 1.2624 1.2406 1.3641 0.9678 1.2565 1.4611 1.3879 1.406 1.4322 1.3663 1.0106 1.4501 1.3528 1.0237 1.357 1.3531 1.4561 1.3596 1.3307 1.2913 1.3531 1.377 1.0119 1.5636 1.0923 1.5534 1.0916 1.3543 1.5422 1.5169 1.5021 1.0967 1.0943 1.5479 1.0908 1.0862 1.521 1.0965 1.4018 1.4005 1.393 1.0855 1.3925 1.0865 1.4961 1.4008 1.0869 1.3998 1.085 1.4647 1.3696 1.4503 1.0829 1.0922 1.0919 1.0886 1.3646 1.0839 1.4997 1.0902 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 25 36 18 18 20 19 19 24 27 27 31 15 15 32 17 13 38 38 41 14 1 1 1 10 10 19 11 11 11 18 18 20 3 3 10 10 10 22 21 21 23 1 1 1 22 22 49 5 5 11 2 2 2 22 22 51 4 4 6 12 12 12 24 24 28 27 27 29 28 28 33 28 28 34 7 7 12 2 2 13 29 29 36 30 30 36 31 31 37 8 8 33 9 9 35 16 16 35 13 13 13 59 59 60 37 37 41 16 16 40 41 41 41 63 63 64 1 2 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42 23 32 43 20 21 21 24 44 44 31 45 45 32 39 39 32 17 41 46 46 15 10 19 47 19 47 47 18 20 48 20 48 48 10 19 19 22 26 26 23 25 25 22 49 50 49 50 50 11 27 27 22 51 52 51 52 52 6 21 21 24 28 53 28 53 53 29 30 30 33 54 54 34 55 55 12 35 35 13 14 14 36 56 56 36 57 57 37 38 38 33 34 34 35 40 40 35 58 58 59 60 61 60 61 61 41 62 62 40 42 42 63 64 65 64 65 65 93.6629 100.7887 109.5427 95.0548 126.4624 133.7559 122.5481 118.4899 118.926 120.9363 122.3884 116.6375 108.2044 121.7339 130.0615 105.8879 106.5007 122.1838 118.7521 119.0641 111.3504 110.9253 116.9975 109.6357 88.1829 113.2645 116.2605 120.0076 116.7467 107.8383 84.8118 112.3336 113.878 133.6967 134.9421 91.2662 118.9981 116.1373 124.7941 125.1648 120.9484 113.8813 116.3303 108.3867 105.3531 110.3684 109.3977 106.4696 123.1991 122.6789 114.0456 112.7384 106.2942 102.8435 111.9054 112.1205 110.4425 128.4119 115.4349 116.1377 110.6294 110.737 108.8117 109.7562 107.8601 108.978 120.844 120.6219 118.5338 120.952 119.5229 119.521 121.0969 119.7056 119.1971 122.5035 122.11 115.3857 122.7543 129.1825 108.0556 119.8396 120.1626 119.9973 119.7737 121.0242 119.2018 124.2228 116.336 119.441 122.734 117.4628 119.8031 123.7868 121.4012 114.8119 122.0795 117.0677 120.8527 110.2871 109.7704 107.5094 109.6915 109.7496 109.8033 122.984 117.4616 119.5544 118.4982 116.6469 124.8549 110.3926 110.8722 110.8449 108.4882 108.5138 107.6341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 18 18 18 32 32 32 25 25 43 43 20 20 20 21 21 21 18 18 21 21 18 18 20 20 24 24 24 44 44 44 19 19 44 44 31 31 31 45 45 45 27 27 45 45 32 39 15 15 39 39 15 15 15 32 32 32 32 17 17 13 41 41 46 46 38 38 46 46 1 1 1 10 10 10 47 47 47 11 11 18 18 48 48 10 10 26 26 10 10 22 22 21 21 21 25 25 25 21 21 21 23 23 23 5 5 5 11 11 11 12 12 24 24 53 53 27 27 30 30 27 27 29 29 28 28 54 54 28 28 55 55 7 7 12 12 29 29 56 56 30 30 57 57 31 31 38 38 31 31 37 37 9 9 35 35 37 37 62 62 16 16 16 40 40 1 1 1 1 1 1 2 2 2 2 2 8 8 10 10 10 10 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 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 37 37 37 37 40 40 40 40 41 41 41 41 41 18 18 18 23 23 23 25 25 25 32 32 36 36 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 24 24 24 24 27 27 27 27 27 27 31 31 31 31 15 15 32 32 32 32 39 39 39 39 39 39 17 32 32 17 38 38 38 38 41 41 41 41 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 26 26 26 26 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 41 41 41 41 42 42 42 42 42 10 19 47 22 49 50 22 51 52 13 14 33 34 1 19 47 1 19 47 3 19 3 19 22 26 22 26 18 20 48 18 20 48 5 27 5 27 24 28 53 24 28 53 7 35 7 35 17 17 2 14 2 14 59 60 61 59 60 61 15 2 13 14 35 58 35 58 40 42 40 42 11 20 48 11 20 48 11 20 48 3 10 3 10 3 10 23 25 23 25 4 6 4 6 1 49 50 1 49 50 2 51 52 2 51 52 12 28 53 12 28 53 29 30 29 30 29 30 33 54 33 54 34 55 34 55 36 56 36 56 36 57 36 57 37 38 37 38 8 34 8 34 8 33 8 33 9 40 9 40 16 58 16 58 41 62 41 62 16 42 16 42 63 64 65 63 64 54.7566 153.7723 -71.0744 -45.5185 79.4927 -166.8616 -104.2953 18.6576 134.7529 -170.853 10.2727 -0.0586 179.8896 111.778 -6.5239 -124.4424 -46.4456 -164.7475 77.334 -170.1701 6.5649 -14.5685 162.1665 11.4196 -165.6756 -137.8083 45.0965 122.1681 -137.8045 -8.1348 -60.0431 39.9843 169.6539 0.262 -176.6346 -177.5175 5.5859 64.9037 -173.1768 -53.4194 -117.4084 4.5111 124.2686 -1.43 178.2281 -179.2459 0.4122 -0.2207 179.9064 -179.0429 0.0393 0.8158 179.8981 113.6477 -125.3809 -5.9811 -66.1946 54.7769 174.1766 -0.2994 179.1523 0.1481 0.3219 -0.1875 179.7408 179.8685 -0.2032 0.2621 -179.6845 -179.7941 0.2593 11.1878 -106.8081 139.4814 123.8233 5.8275 -107.883 -121.0259 120.9782 7.2677 49.4274 -127.2375 170.5304 -6.1345 -77.3165 106.0186 2.6513 -176.4392 179.4755 0.385 31.4826 -149.8272 -145.4234 33.2668 21.7693 -102.2278 140.9423 -159.0838 76.9191 -39.9108 -83.4044 156.8329 32.0964 97.4087 -22.3539 -147.0905 36.7053 -85.7886 155.6065 -146.3798 91.1263 -27.4786 -63.9421 115.8693 58.4879 -121.7007 176.4003 -3.7884 179.4973 -1.2396 -0.3179 178.9451 -179.7207 0.061 0.0949 179.8766 0.2897 -179.9626 -178.9734 0.7743 0.1542 179.9429 -179.6286 0.1601 178.806 -1.0308 -0.8536 179.3097 179.9126 -0.0345 0.1644 -179.7826 179.8654 -0.1848 0.0728 -179.9774 0.4568 -179.4322 -179.7111 0.3998 179.6823 -0.2433 -0.1627 179.9117 179.775 -0.2044 -0.333 179.6876 0.015 179.9569 179.994 -0.0641 179.471 -60.2757 59.2035 -0.4719 119.7815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 65 65 65 1.00e+00 60 T 0.1180844 0.0296011 0.0258457 1 -2727.66106539 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111 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 198 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 196 vectors produced by pass 0 Test12= 9.44D-14 1.00D-09 XBig12= 4.38D+02 6.97D+00. AX will form 72 AO Fock derivatives at one time. 195 vectors produced by pass 1 Test12= 9.44D-14 1.00D-09 XBig12= 8.45D+01 1.63D+00. 195 vectors produced by pass 2 Test12= 9.44D-14 1.00D-09 XBig12= 8.34D-01 9.96D-02. 195 vectors produced by pass 3 Test12= 9.44D-14 1.00D-09 XBig12= 4.81D-03 7.42D-03. 195 vectors produced by pass 4 Test12= 9.44D-14 1.00D-09 XBig12= 1.18D-05 4.43D-04. 178 vectors produced by pass 5 Test12= 9.44D-14 1.00D-09 XBig12= 1.49D-08 8.49D-06. 56 vectors produced by pass 6 Test12= 9.44D-14 1.00D-09 XBig12= 1.57D-11 3.14D-07. 3 vectors produced by pass 7 Test12= 9.44D-14 1.00D-09 XBig12= 1.66D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1213 with 198 vectors. Isotropic polarizability for W= 0.000000 489.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.34397 0.34660 0.35030 0.35094 0.35931 0.37367 0.37656 0.37921 0.38181 0.38836 0.39404 0.40109 0.41009 0.41078 0.41509 0.42146 0.42511 0.44170 0.45255 0.47760 0.48123 0.48995 0.49272 0.50063 0.50323 0.50483 0.51021 0.51504 0.51770 0.52052 0.52693 0.52800 0.53135 0.53439 0.53796 0.54269 0.54521 0.54588 0.54952 0.55751 0.56200 0.56600 0.57258 0.57434 0.58019 0.58232 0.58360 0.58562 0.58763 0.59126 0.59515 0.59799 0.60327 0.60649 0.61171 0.61606 0.62129 0.62322 0.62936 0.63605 0.63965 0.64615 0.64644 0.64863 0.64980 0.65473 0.65834 0.66212 0.66491 0.67274 0.67343 0.67806 0.68261 0.69304 0.69538 0.70035 0.70749 0.71099 0.72506 0.72646 0.73218 0.73530 0.73719 0.74066 0.74902 0.75428 0.75594 0.76186 0.76654 0.76689 0.77152 0.78031 0.78420 0.78460 0.78688 0.79915 0.80171 0.80301 0.81044 0.81392 0.81829 0.81932 0.82325 0.82708 0.82874 0.83448 0.83985 0.84242 0.84484 0.84552 0.85014 0.85365 0.85636 0.86376 0.86643 0.87180 0.87284 0.87765 0.88090 0.89218 0.89548 0.89691 0.90064 0.90348 0.91038 0.91307 0.91467 0.91771 0.92016 0.92479 0.93168 0.93402 0.93698 0.93936 0.94490 0.94922 0.95415 0.95716 0.96478 0.97707 0.97944 0.98273 0.98926 0.99277 1.00746 1.01010 1.01193 1.01767 1.02414 1.02681 1.03318 1.03586 1.04107 1.04664 1.05522 1.05926 1.06043 1.06391 1.08166 1.08877 1.09181 1.10002 1.10993 1.11237 1.11557 1.12739 1.13407 1.14700 1.15162 1.15245 1.15805 1.16241 1.16860 1.17423 1.18499 1.19379 1.19800 1.21277 1.21769 1.22336 1.22565 1.24410 1.24609 1.25368 1.25604 1.25716 1.25785 1.26432 1.26619 1.27190 1.27916 1.29612 1.30176 1.31472 1.32324 1.32727 1.33391 1.34735 1.34992 1.36238 1.38218 1.38541 1.38898 1.39077 1.39422 1.39978 1.40055 1.40155 1.40700 1.41257 1.42024 1.43035 1.43048 1.44242 1.44787 1.45278 1.45747 1.47626 1.47770 1.48797 1.49953 1.51471 1.52320 1.53510 1.53703 1.54392 1.56190 1.57223 1.58496 1.58831 1.60236 1.60951 1.62038 1.63272 1.63710 1.65653 1.66820 1.67838 1.68823 1.69790 1.70758 1.71129 1.71547 1.72339 1.72739 1.73055 1.73513 1.73733 1.74093 1.74906 1.75606 1.75883 1.76650 1.76970 1.77384 1.77805 1.78288 1.79057 1.79302 1.80410 1.81166 1.81780 1.82591 1.83319 1.83602 1.84336 1.84677 1.84942 1.85559 1.86042 1.86635 1.87967 1.88308 1.89521 1.89897 1.90190 1.90567 1.90651 1.91141 1.91601 1.91949 1.92560 1.92957 1.93502 1.93602 1.94054 1.94299 1.94482 1.94968 1.95265 1.96700 1.97038 1.97762 1.97955 1.98426 1.98796 1.99269 1.99768 2.00114 2.01152 2.01266 2.01652 2.03454 2.03709 2.04072 2.04603 2.05066 2.05779 2.06214 2.06703 2.06976 2.07810 2.07978 2.08379 2.09178 2.09266 2.09772 2.11649 2.12540 2.12864 2.14001 2.14802 2.15389 2.15564 2.15978 2.16806 2.17766 2.18545 2.19742 2.20568 2.21061 2.21329 2.22470 2.23519 2.23941 2.24356 2.25505 2.26582 2.26829 2.27499 2.28625 2.28998 2.29194 2.29564 2.30085 2.31800 2.32057 2.32280 2.32383 2.33470 2.33869 2.33984 2.34302 2.34486 2.35834 2.37362 2.37924 2.39304 2.39560 2.40015 2.40571 2.40837 2.41082 2.41752 2.42204 2.42924 2.43281 2.44144 2.44873 2.46228 2.48100 2.48505 2.49142 2.49542 2.50184 2.50391 2.51248 2.51639 2.51870 2.52701 2.54317 2.54432 2.54543 2.55466 2.56320 2.56826 2.57364 2.57690 2.58334 2.58857 2.59717 2.60154 2.60255 2.61128 2.61372 2.61634 2.62001 2.62292 2.63118 2.63637 2.64154 2.64874 2.65714 2.67158 2.67362 2.67733 2.68538 2.69113 2.70482 2.71358 2.71596 2.71829 2.72098 2.73443 2.73815 2.74149 2.74960 2.75264 2.75992 2.77705 2.78577 2.78931 2.80763 2.81275 2.81860 2.83050 2.83615 2.85457 2.86016 2.86238 2.86556 2.87657 2.88357 2.89456 2.91989 2.92271 2.92968 2.94238 2.95045 2.96529 2.97199 2.97633 2.98532 2.99336 3.00791 3.01840 3.03402 3.05586 3.06379 3.07236 3.07990 3.09152 3.11184 3.13115 3.13305 3.15579 3.18041 3.18648 3.21257 3.21305 3.22510 3.25025 3.27168 3.29268 3.29609 3.31509 3.31739 3.35506 3.37611 3.37901 3.39902 3.40834 3.41125 3.41495 3.44578 3.45004 3.46015 3.46100 3.46561 3.47731 3.51383 3.52078 3.52443 3.55903 3.69892 3.77113 3.83858 3.88036 3.92555 3.96313 3.99485 4.01860 4.04871 4.05684 4.08751 4.11641 4.13763 4.14953 4.15240 4.17267 4.18333 4.19294 4.22383 4.25646 4.27998 4.28762 4.31252 4.31651 4.35945 4.37744 4.38526 4.41619 4.46044 4.47706 4.48925 4.50018 4.51037 4.51846 4.56876 4.60379 4.62330 4.63068 4.70497 4.75443 4.84816 4.87034 4.95215 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 63 64 65 S S O 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 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 0.064094 0.168831 -0.507984 -0.630754 -0.562751 -0.623269 -0.610165 -0.575135 -0.631472 -0.486413 -0.519222 -0.559652 -0.296421 -0.379733 -0.089614 -0.566538 -0.131135 -0.064596 -0.058906 0.576505 0.217179 0.054177 -0.403144 0.638076 -0.373397 0.488360 -0.057383 0.074312 -0.121846 -0.136042 0.606507 0.312423 -0.143121 -0.121825 -0.088783 0.326019 0.429309 0.142941 -0.189608 -0.206950 0.349620 -0.385266 0.345072 0.297467 0.295595 0.317653 0.166541 0.171676 0.165980 0.167291 0.161801 0.169616 0.126247 0.113392 0.109490 0.112593 0.107558 0.168176 0.170122 0.169205 0.167489 0.110286 0.149248 0.155392 0.154885 -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 37 38 39 40 41 42 S S O 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 C C C C C C 0.064094 0.168831 -0.507984 -0.630754 -0.562751 -0.623269 -0.610165 -0.230063 -0.631472 -0.486413 -0.221755 -0.264058 -0.296421 -0.379733 -0.089614 -0.248886 -0.131135 0.101945 0.112769 0.576505 0.217179 0.054177 -0.069873 0.638076 -0.041981 0.488360 0.068865 0.074312 -0.008455 -0.026552 0.606507 0.312423 -0.030528 -0.014268 -0.088783 0.326019 0.429309 0.311117 0.317207 -0.096664 0.349620 0.074260 -1.00000 541.243 -91.664 544.298 -40.829 -58.648 381.808 572.990 -113.129 671.213 -52.272 -83.123 491.259 -4.8391 -1.5556 -0.0011 0.0012 0.0019 2.9066 6.2898 8.0083 16.1123 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0010 7.6925 16.0163 19.9533 22.9470 26.3893 29.8616 35.8975 37.6651 39.1484 46.9886 66.9693 75.9884 83.9582 91.7359 97.2643 103.5446 105.9329 109.7059 119.2110 127.2198 135.3231 140.2431 155.5077 170.0791 181.4213 192.6751 200.1165 212.0651 224.6992 234.4745 247.4390 265.1971 267.5040 277.7964 284.4006 299.2726 316.8808 341.0574 342.3340 357.4948 361.0297 366.7928 378.5235 401.7508 418.7875 425.0712 427.7786 442.4469 448.1399 459.0164 466.7213 492.7760 495.1813 501.9844 529.5038 539.8828 542.9793 563.8868 588.2175 595.4035 596.1699 618.1995 628.1481 645.8402 648.6451 662.2134 678.0790 694.0473 697.0974 704.6664 710.9219 724.2469 727.1309 735.2950 746.8969 751.9558 762.6391 768.7841 786.5719 799.4551 800.3424 812.9479 826.7023 830.6003 847.2916 854.9423 870.8694 875.7101 898.6593 914.3339 935.3651 946.9268 959.9855 967.5219 967.9144 972.7767 996.4106 998.3511 1017.4674 1029.5898 1048.0152 1051.1401 1069.0148 1070.9095 1101.3181 1108.5664 1123.4999 1129.8322 1140.9138 1151.1012 1166.2921 1176.3029 1184.6976 1196.9910 1199.0903 1205.5661 1206.1686 1210.2830 1215.8570 1221.3859 1240.8743 1247.7074 1252.0787 1265.1355 1266.4097 1278.5846 1279.9138 1300.2983 1303.6182 1315.9289 1319.2319 1338.6554 1343.3004 1363.4341 1371.0356 1379.6465 1382.9205 1390.1469 1397.0093 1400.1601 1432.5421 1432.7654 1435.2344 1459.5295 1464.6968 1480.8303 1481.9131 1483.6496 1485.6154 1488.6249 1509.4470 1545.6504 1546.5941 1556.3627 1563.5800 1625.9765 1631.8746 1641.9944 1665.7013 1672.7633 1686.1217 1710.4477 1722.3654 1760.1306 1841.3738 3045.3524 3047.8752 3052.3361 3075.5355 3102.4501 3105.8955 3111.1845 3114.2150 3132.5151 3152.0301 3164.5471 3182.5493 3187.5889 3191.5890 3198.8142 3206.2744 3211.8211 3223.0111 3245.9987 3383.8059 3622.1695 3626.3132 3804.9844 7.3153 8.5323 7.4723 5.3816 7.5864 6.0414 5.6347 4.5260 6.8657 9.6201 8.4484 7.2109 7.6789 9.0648 3.3071 5.1454 1.6953 7.5562 7.0569 8.6420 1.1301 7.2126 9.3971 5.3620 5.0695 5.7936 7.4129 3.4229 4.8421 6.4036 4.3011 6.3670 8.6665 8.6129 6.4063 9.5035 6.9935 7.2106 4.8506 3.8241 5.9906 1.1709 3.3228 8.2416 8.1023 7.3284 3.1727 4.0882 5.1105 3.0518 3.0420 6.5689 7.1084 4.8182 2.1605 2.6485 4.8183 5.6355 4.5686 4.8562 7.6606 4.0320 4.3187 5.5223 1.3235 5.8667 6.0294 1.4555 10.8379 5.5834 5.0930 5.4170 3.3446 12.0438 3.8523 4.3999 5.6877 5.8749 5.3500 4.9167 9.7573 6.0160 5.3559 1.8198 2.2609 2.6274 3.7825 2.1701 1.4470 1.9354 4.7785 3.8612 2.9764 1.3883 1.3356 1.3820 2.2567 4.0588 3.9447 5.5202 2.6738 1.6399 4.2667 1.5234 5.7717 5.4739 11.7509 3.4963 1.6912 3.3335 1.3118 1.7054 2.2222 3.9278 1.3932 1.2343 1.1453 2.0889 1.8007 1.8736 2.7184 2.0222 1.3510 1.2612 3.2266 1.5569 2.2128 1.2391 1.2511 3.3929 2.2637 2.7611 11.0628 1.6081 1.5693 7.3723 2.7069 2.4902 2.6011 1.9239 1.9610 4.4106 1.4057 2.4478 1.1542 1.0935 2.7612 1.3166 1.1665 1.0405 1.3655 1.1798 2.1679 2.8947 2.5757 2.4381 4.4968 3.9423 5.9303 5.8738 8.4754 6.3642 12.0674 7.4233 9.2075 12.9094 1.0650 1.0846 1.0390 1.0332 1.0878 1.0980 1.1015 1.0628 1.0843 1.1069 1.1006 1.0895 1.0892 1.1044 1.1052 1.0933 1.0941 1.0921 1.0934 1.0841 1.0795 1.0782 1.0662 0.0002 0.0003 0.0011 0.0013 0.0024 0.0025 0.0030 0.0034 0.0057 0.0087 0.0110 0.0191 0.0261 0.0376 0.0164 0.0287 0.0107 0.0500 0.0500 0.0724 0.0108 0.0778 0.1089 0.0764 0.0864 0.1124 0.1621 0.0808 0.1283 0.1905 0.1393 0.2297 0.3591 0.3631 0.2913 0.4529 0.3690 0.4266 0.3324 0.2640 0.4511 0.0899 0.2634 0.6957 0.7705 0.7573 0.3378 0.4408 0.5894 0.3611 0.3776 0.8431 1.0170 0.6961 0.3208 0.4375 0.8275 0.9789 0.8559 0.9900 1.6000 0.8443 0.9724 1.2838 0.3253 1.4543 1.5578 0.3943 3.0759 1.5986 1.4900 1.6131 1.0336 3.7518 1.2272 1.4462 1.8948 2.0132 1.8630 1.7923 3.6742 2.2704 2.0855 0.7328 0.9190 1.1113 1.6289 0.9697 0.6538 0.9209 2.3537 1.9904 1.5724 0.7538 0.7366 0.7628 1.2582 2.3742 2.3165 3.3670 1.6699 1.0612 2.7775 1.0257 3.9000 3.9118 8.5083 2.6002 1.2720 2.5566 1.0241 1.3667 1.8116 3.2480 1.1761 1.0456 0.9808 1.7906 1.5541 1.6319 2.3893 1.8345 1.2392 1.1650 3.0428 1.4712 2.1313 1.1960 1.2463 3.3973 2.3096 2.8312 11.6802 1.7097 1.7188 8.1649 3.0356 2.8060 2.9616 2.2122 2.2651 5.3329 1.7002 2.9708 1.4486 1.3822 3.5674 1.7035 1.5129 1.3530 1.7828 1.5838 3.0515 4.0795 3.6759 3.5120 7.0046 6.1855 9.4205 9.6021 13.9727 10.6603 20.8009 12.9747 16.8067 25.7893 5.8191 5.9360 5.7033 5.7583 6.1690 6.2407 6.2816 6.0732 6.2691 6.4797 6.4937 6.5017 6.5207 6.6281 6.6628 6.6220 6.6496 6.6840 6.7878 7.3136 8.3443 8.3540 9.0950 1.0776 1.4620 1.0417 3.2720 3.5481 6.9415 7.8823 3.6190 3.5554 14.5166 8.2464 7.4317 0.6222 11.2264 3.9697 6.3626 1.3164 1.2838 8.9396 5.0078 0.0055 8.3627 1.8617 5.6660 2.6054 7.0152 10.0526 0.1685 0.7133 25.7135 12.8558 5.5900 9.3943 0.5488 14.5511 9.6483 10.6221 2.2663 5.3261 34.5972 56.5567 126.7919 12.9915 29.4174 6.7331 1.0203 0.7270 21.5745 5.5841 9.8412 155.6680 19.3244 11.3640 0.1489 64.6551 2.3795 6.5802 1.3863 24.8854 31.7041 11.1358 16.7238 14.6537 24.8166 56.7444 18.2265 52.0202 161.4531 2.3521 13.1733 0.2621 19.4774 5.9206 4.9242 16.5138 2.0648 71.1119 1.9763 17.2329 8.8057 35.5811 0.1693 64.1495 8.9955 7.3477 33.9714 10.8755 11.7048 33.0119 11.1509 8.8894 10.4154 5.2325 0.5944 1.0562 5.0577 31.0275 29.3202 9.9189 52.1720 2.8087 13.6460 14.1709 7.8777 111.8648 39.1823 11.9507 143.6828 13.3072 38.2909 0.5542 26.4675 55.5941 106.3324 215.8483 32.5544 3.4530 3.8150 106.9915 52.6515 107.6537 131.8991 48.6720 65.4688 8.5987 19.4433 18.4010 122.3359 45.1072 176.1457 103.9281 46.9653 80.3164 130.5172 31.0448 351.7241 22.9232 25.5837 145.3982 288.9358 32.0335 44.6109 3.4789 52.9214 15.0571 10.7598 40.0639 32.4987 43.8846 12.6081 14.6791 77.2632 841.0218 105.6271 248.8950 1016.1783 104.2894 90.5894 27.4671 77.7241 214.2417 347.2476 638.0676 802.7833 356.5119 1126.2429 28.4418 40.1223 15.7018 19.8615 35.4807 4.0510 10.2654 8.9716 19.7459 7.8743 9.4824 24.1675 10.0758 1.7776 0.9283 7.3843 11.3517 5.4636 2.6453 476.5664 198.1647 56.3991 113.5842 -0.05 0.04 -0.01 0.02 -0.06 0.04 0.05 0.05 -0.06 0.05 0.01 -0.03 -0.00 0.06 -0.05 0.06 -0.03 0.00 -0.08 0.04 -0.02 0.17 0.07 -0.14 0.02 -0.03 0.04 0.00 0.04 -0.03 -0.01 0.08 -0.06 -0.01 0.03 -0.02 -0.01 -0.10 0.08 -0.04 -0.06 0.08 -0.03 -0.10 0.10 -0.11 -0.06 0.08 -0.05 -0.08 0.10 -0.03 0.05 -0.03 -0.01 0.07 -0.06 0.02 0.05 -0.05 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.04 0.01 0.02 -0.01 0.07 -0.06 -0.01 -0.03 0.03 0.04 -0.00 -0.01 -0.00 0.06 -0.05 0.04 0.06 -0.08 0.09 0.04 -0.07 0.04 0.09 -0.10 -0.05 0.02 -0.00 -0.01 -0.07 0.07 0.13 0.04 -0.09 0.09 0.09 -0.12 -0.06 -0.02 0.03 0.13 0.06 -0.12 -0.02 -0.04 0.05 -0.10 -0.03 0.05 0.01 -0.11 0.08 -0.03 -0.07 0.09 -0.08 -0.08 0.10 -0.09 -0.11 0.14 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