Gaussian 16 GINC-IRENE3697 ZOUBRITL TMP_Me_DZ ES64L-G16RevC.01 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 228.99959999999993 0 1 AuxInfo=1/0/N:32,40,36,44,12,16,1,6,24,2,5,23,22,3,4,21,20,11,31/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s32;s32;s32;s20;s36;s36;s36;s21;s40;s40;s40;s20;s44;s44;s44;/rC:-.6201,.9571,.6819;.7575,1.091,.8132;1.4594,2.1913,.3046;.7102,3.2361,-.2918;-.6786,3.1055,-.4102;-1.3315,1.9701,.0564;-1.1273,.0783,1.0632;1.3142,.2936,1.2966;-1.2672,3.8989,-.8524;-2.4085,1.8954,-.0515;3.0249,2.08,.288;3.8924,2.5334,-.9473;3.3251,2.938,-1.7855;4.6222,3.2901,-.6308;4.4947,1.6811,-1.2883;3.7728,1.3591,1.4788;3.9052,.3029,1.2013;4.7834,1.7522,1.6282;3.2382,1.3744,2.432;.6538,5.2795,-1.6432;2.1336,5.1331,.2655;1.615,6.2316,-2.3498;3.1369,6.084,-.374;2.4365,7.0331,-1.3437;1.0412,6.8974,-3.001;2.2847,5.6448,-2.9881;3.6525,6.6421,.4131;3.8888,5.4983,-.9125;3.1647,7.6668,-1.8574;1.7711,7.7007,-.7814;1.377,4.3905,-.7452;1.1618,5.9373,1.1489;1.6208,6.1357,2.0949;.924,6.8624,.6669;.2655,5.3725,1.2989;-.4027,6.103,-.8833;.0042,7.0602,-.6322;-1.2658,6.2335,-1.5021;-.6804,5.5874,.0122;2.8569,4.1417,1.1959;2.145,3.4618,1.6152;3.5861,3.5943,.6361;3.3421,4.6803,1.9829;-.0863,4.4254,-2.6893;.4254,3.4943,-2.8162;-1.0861,4.2404,-2.356;-.1124,4.9481,-3.6226; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=TMP_Me.log NProcShared=64 Mem=60GB Chk=TMP_Me_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 TMP_Me_DZ 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 32 32 32 36 36 36 40 40 40 44 44 44 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 36 44 23 31 32 40 24 25 26 24 27 28 29 30 33 34 35 37 38 39 41 42 43 45 46 47 1.3903 1.3869 1.084 1.4007 1.086 1.4172 1.5696 1.3999 1.4081 1.3904 1.0823 1.085 1.5761 1.5802 1.0901 1.0979 1.098 1.1 1.0946 1.093 1.5264 1.4559 1.54 1.54 1.5231 1.4647 1.54 1.54 1.5264 1.0939 1.0956 1.5269 1.094 1.0948 1.0934 1.0976 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 36 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 21 21 21 33 33 34 20 20 20 37 37 38 21 21 21 41 41 42 20 20 20 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 36 44 36 44 44 31 32 40 32 40 40 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 118.7218 120.5597 120.7184 122.5341 118.64 118.7865 117.8436 116.6104 125.1041 119.4228 119.311 121.2646 120.9041 120.3777 118.7086 120.4606 120.2449 119.2767 122.4716 119.7669 117.4732 115.0245 109.7651 108.7909 108.1702 109.559 105.0653 107.7558 112.0861 114.7856 105.5569 106.9934 109.1183 110.7067 109.0793 109.5176 111.2847 108.6046 107.5816 111.5371 109.2963 110.2538 109.5531 109.4595 106.6151 111.1815 108.9616 108.6996 110.8013 109.6517 107.4465 110.6458 109.0843 108.9602 110.8542 109.581 107.6449 109.8204 110.6716 109.3152 110.6796 109.3182 106.977 117.6411 115.9806 111.8757 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 36 36 36 44 44 44 22 22 36 36 44 44 22 22 22 31 31 31 44 44 44 22 22 22 31 31 31 36 36 36 31 31 31 32 32 32 40 40 40 23 23 32 32 40 40 23 23 23 31 31 31 40 40 40 23 23 23 31 31 31 32 32 32 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 44 44 44 44 44 44 44 44 44 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 40 40 40 40 40 40 40 40 40 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 37 38 39 37 38 39 37 38 39 45 46 47 45 46 47 45 46 47 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 33 34 35 33 34 35 33 34 35 41 42 43 41 42 43 41 42 43 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 30 -1.8657 -179.5529 178.2504 0.5632 -0.9918 -179.4513 178.8919 0.4325 3.8889 -168.8763 -178.4272 8.8076 -3.091 176.4458 168.9983 -11.4649 136.3595 -37.3148 -35.8175 150.5082 0.4066 179.2678 -179.1209 -0.2597 164.7243 -58.9658 -15.7477 120.5622 1.6971 -179.8287 -177.1827 1.2915 0.5169 122.755 -122.7883 174.3284 -63.4335 51.0232 92.7262 -151.5619 -26.3439 -81.2599 34.452 159.67 -56.5287 -178.9301 64.2636 66.2483 -56.1532 -172.9595 -176.2544 61.3442 -55.4621 -163.5207 58.4795 74.9932 -63.0066 -43.2485 178.7517 -26.4446 93.5554 -146.4446 95.9856 -144.0144 -24.0144 -145.1584 -25.1584 94.8416 94.8639 -145.1361 -25.1361 -26.1433 93.8567 -146.1433 -146.7041 -26.7041 93.2959 55.7878 177.9899 -64.7516 -65.5039 56.6981 173.9566 177.6163 -60.1817 57.0768 162.6547 -58.5997 -76.203 62.5427 40.3682 179.1139 -81.1209 38.8791 158.8791 156.3922 -83.6078 36.3922 38.0386 158.0386 -81.9614 -178.3179 -58.3179 61.6821 -55.2673 64.7327 -175.2673 63.1477 -176.8523 -56.8523 54.016 176.5091 -65.9142 175.3471 -62.1597 55.4169 -66.2144 56.2787 173.8554 -53.3729 -175.8613 66.5555 -174.5328 62.9788 -54.6044 66.796 -55.6925 -173.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 30 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00111 0.00175 0.00254 0.00286 0.00568 0.00647 0.00702 0.00862 0.01318 0.01729 0.01784 0.02005 0.02045 0.02147 0.02171 0.02229 0.02234 0.02253 0.02576 0.02648 0.02808 0.03385 0.04281 0.04527 0.04805 0.04872 0.05051 0.05147 0.05244 0.05340 0.05523 0.05562 0.05578 0.05601 0.05665 0.05727 0.06080 0.06133 0.06381 0.06595 0.06608 0.07239 0.07416 0.07649 0.07886 0.08280 0.08358 0.08601 0.09102 0.10173 0.11867 0.13834 0.14772 0.15056 0.15275 0.15487 0.15728 0.15811 0.15880 0.15917 0.15988 0.15994 0.15999 0.16003 0.16012 0.16023 0.16040 0.16057 0.16111 0.16197 0.16234 0.16319 0.16428 0.16508 0.17133 0.17355 0.18535 0.21888 0.22319 0.22847 0.24317 0.24558 0.25120 0.25448 0.25836 0.26470 0.27494 0.28395 0.28495 0.28708 0.29145 0.29375 0.30334 0.30684 0.31102 0.32543 0.33648 0.33853 0.33880 0.34001 0.34252 0.34270 0.34304 0.34333 0.34369 0.34423 0.34433 0.34922 0.35055 0.35314 0.35398 0.35520 0.35968 0.37107 0.37149 0.37197 0.37226 0.37230 0.37246 0.37288 0.37365 0.37553 0.37956 0.38514 0.39906 0.40840 0.42118 0.44793 0.46481 0.46602 0.46854 0.48443 0.53861 0.82036 -1.87267358e-10 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 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 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 2.62637 2.62687 2.05153 2.65616 2.05440 2.67053 2.98304 2.64782 2.70704 2.62846 2.04682 2.05226 2.98111 2.99783 2.05528 2.07647 2.07529 2.08090 2.06912 2.06736 2.91173 2.81436 2.92820 2.90611 2.91160 2.80924 2.92161 2.90470 2.88029 2.07092 2.07220 2.87897 2.07137 2.07349 2.06961 2.07233 2.06919 2.06042 2.06677 2.05905 2.06971 2.06249 2.06463 2.06726 2.06762 2.06165 2.06542 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2.98111 2.99782 2.05528 2.07648 2.07529 2.08090 2.06913 2.06736 2.91173 2.81436 2.92819 2.90611 2.91160 2.80924 2.92161 2.90470 2.88030 2.07092 2.07220 2.87897 2.07137 2.07349 2.06961 2.07233 2.06918 2.06042 2.06677 2.05905 2.06971 2.06249 2.06463 2.06726 2.06762 2.06165 2.06542 2.06795 2.07773 2.10105 2.10405 2.13759 2.06862 2.07694 2.05670 2.04537 2.17956 2.08158 2.08746 2.11395 2.12084 2.08238 2.07995 2.08974 2.10235 2.09098 2.20985 2.04789 2.02372 2.03206 1.88992 1.91250 1.87276 1.91002 1.83604 1.87478 1.96729 1.99573 1.84802 1.86207 1.90666 1.87603 1.89644 1.88855 2.04096 1.90588 1.85149 1.89503 1.92845 1.86533 1.99200 1.92334 1.85558 1.96573 1.89929 1.89295 1.93259 1.89908 1.87145 1.98592 1.89622 1.88255 1.93372 1.89101 1.87031 1.91007 1.92163 1.92953 1.91660 1.93125 1.85423 2.03664 2.03293 2.09528 1.91834 1.97130 1.92930 1.87252 1.87927 1.88999 1.98124 1.89960 1.94923 1.87199 1.88926 1.86765 1.96148 1.94672 1.89989 1.89481 1.88542 1.87248 1.95076 1.94910 1.90435 1.88306 1.89099 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1.01679 3.06026 -0.96466 -3.07594 1.16580 -3.10720 1.06471 -0.97674 1.12893 -0.98234 -3.02379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.001131 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.352102e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 32 32 32 36 36 36 40 40 40 44 44 44 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 36 44 23 31 32 40 24 25 26 24 27 28 29 30 33 34 35 37 38 39 41 42 43 45 46 47 1.3898 1.3901 1.0856 1.4056 1.0871 1.4132 1.5786 1.4012 1.4325 1.3909 1.0831 1.086 1.5775 1.5864 1.0876 1.0988 1.0982 1.1012 1.0949 1.094 1.5408 1.4893 1.5495 1.5378 1.5407 1.4866 1.546 1.5371 1.5242 1.0959 1.0966 1.5235 1.0961 1.0972 1.0952 1.0966 1.095 1.0903 1.0937 1.0896 1.0952 1.0914 1.0926 1.0939 1.0941 1.091 1.093 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 36 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 21 21 21 33 33 34 20 20 20 37 37 38 21 21 21 41 41 42 20 20 20 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 36 44 36 44 44 31 32 40 32 40 40 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 119.0452 120.3813 120.5533 122.4753 118.5232 118.9998 117.84 117.1907 124.88 119.2658 119.6034 121.1197 121.5157 119.3117 119.1723 119.733 120.4561 119.8041 126.615 117.3357 115.95 116.4283 108.2879 109.5743 107.3039 109.4357 105.196 107.4175 112.7178 114.3466 105.8838 106.6881 109.2435 107.4893 108.6572 108.2056 116.938 109.1988 106.0831 108.5772 110.4921 106.8757 114.1332 110.1991 106.3168 112.6286 108.8208 108.4588 110.7295 108.8089 107.2255 113.7844 108.6455 107.8618 110.7941 108.3472 107.1614 109.4385 110.1016 110.5539 109.8134 110.6527 106.2398 116.6906 116.4778 120.0513 109.9128 112.947 110.5405 107.2875 107.6744 108.2883 113.5163 108.8394 111.6826 107.2573 108.2469 107.0084 112.3844 111.5383 108.8557 108.565 108.0266 107.2853 111.7703 111.6752 109.1112 107.8913 108.3457 107.9185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 36 36 36 44 44 44 22 22 36 36 44 44 22 22 22 31 31 31 44 44 44 22 22 22 31 31 31 36 36 36 31 31 31 32 32 32 40 40 40 23 23 32 32 40 40 23 23 23 31 31 31 40 40 40 23 23 23 31 31 31 32 32 32 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 44 44 44 44 44 44 44 44 44 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 40 40 40 40 40 40 40 40 40 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 37 38 39 37 38 39 37 38 39 45 46 47 45 46 47 45 46 47 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 33 34 35 33 34 35 33 34 35 41 42 43 41 42 43 41 42 43 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 -3.2802 177.2062 178.3436 -1.17 1.3227 -177.7258 179.696 0.6475 1.8546 178.5889 -178.6341 -1.8998 1.4654 -179.7297 -174.9933 3.8116 140.4354 -35.7756 -43.085 140.704 -3.3968 176.3848 177.8171 -2.4014 116.4867 -92.279 -64.7312 86.5032 1.9905 -178.9548 -177.7914 1.2633 -6.3805 114.5553 -131.2077 169.8763 -69.1879 45.049 87.9623 -155.7864 -30.2211 -88.6559 27.5955 153.1607 -54.0706 -177.2468 66.4195 73.3541 -49.822 -166.1557 -171.8835 64.9404 -51.3934 -157.4833 52.3611 80.081 -70.0746 -40.3166 169.5278 -60.3607 59.0009 176.9225 61.4681 -179.1703 -61.2487 -176.4989 -57.1373 60.7842 66.2028 -172.8195 -53.6037 -50.5101 70.4676 -170.3166 -177.3543 -56.3766 62.8392 49.3758 173.3045 -70.8519 -76.5035 47.4253 163.2689 168.2319 -67.8393 48.0043 159.7556 -50.0278 -76.5152 73.7014 43.0135 -166.7699 -66.264 53.5109 175.0136 171.0447 -69.1803 52.3223 49.3507 169.1257 -69.3717 176.7326 -61.0778 57.1085 -65.4702 56.7194 174.9057 58.6989 -179.1115 -60.9252 57.7544 178.5463 -64.3712 179.8591 -59.349 57.7335 -62.5344 58.2575 175.34 -55.2739 -176.2409 66.7925 -178.0321 61.001 -55.9657 64.6799 -56.2871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999993 AuxInfo=1/0/N:32,40,36,44,12,16,1,6,24,2,5,23,22,3,4,21,20,11,31/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s32;s32;s32;s20;s36;s36;s36;s21;s40;s40;s40;s20;s44;s44;s44;/rC:-.6201,.9571,.6819;.7575,1.091,.8132;1.4594,2.1913,.3046;.7102,3.2361,-.2918;-.6786,3.1055,-.4102;-1.3315,1.9701,.0564;-1.1273,.0783,1.0632;1.3142,.2936,1.2966;-1.2672,3.8989,-.8524;-2.4085,1.8954,-.0515;3.0249,2.08,.288;3.8924,2.5334,-.9473;3.3251,2.938,-1.7855;4.6222,3.2901,-.6307;4.4947,1.6811,-1.2883;3.7728,1.3591,1.4788;3.9052,.3029,1.2013;4.7834,1.7522,1.6282;3.2382,1.3744,2.432;.6538,5.2795,-1.6432;2.1336,5.1331,.2655;1.615,6.2316,-2.3498;3.1369,6.084,-.374;2.4365,7.0331,-1.3436;1.0412,6.8974,-3.001;2.2848,5.6448,-2.9881;3.6525,6.6421,.4131;3.8888,5.4983,-.9125;3.1647,7.6668,-1.8574;1.7711,7.7007,-.7814;1.377,4.3905,-.7452;1.1618,5.9373,1.1489;1.6208,6.1357,2.0949;.9239,6.8624,.6669;.2655,5.3725,1.2989;-.4027,6.103,-.8833;.0042,7.0602,-.6322;-1.2658,6.2335,-1.5021;-.6804,5.5874,.0122;2.8569,4.1417,1.1959;2.145,3.4618,1.6152;3.5861,3.5943,.636;3.3421,4.6803,1.9829;-.0863,4.4254,-2.6893;.4254,3.4943,-2.8162;-1.0861,4.2403,-2.356;-.1125,4.9481,-3.6226; 0.000000 1.390300 0.000000 2.447360 1.400713 0.000000 2.812710 2.413463 1.417211 0.000000 2.410752 2.760012 2.432618 1.399944 0.000000 1.386884 2.389475 2.810576 2.427436 1.390388 0.000000 1.083968 2.154156 3.425033 3.896655 3.396527 2.152742 0.000000 2.135334 1.085986 2.146247 3.397943 3.845967 3.368755 2.462043 0.000000 3.380375 3.841663 3.418882 2.159579 1.082339 2.133162 4.276248 4.927500 0.000000 2.148627 3.379133 3.895497 3.403208 2.141471 1.085007 2.487127 4.271030 2.440989 0.000000 3.834331 2.528873 1.569600 2.651516 3.905796 4.363951 4.674238 2.671156 4.799091 5.447180 0.000000 5.049896 3.873949 2.757531 3.324134 4.637887 5.349206 5.938579 4.086408 5.338117 6.396223 1.576082 0.000000 5.057293 4.093558 2.899481 3.026141 4.236621 5.100320 6.009694 4.531642 4.783645 6.080172 2.264007 1.090057 0.000000 5.886206 4.675153 3.476478 3.927041 5.308616 6.136876 6.800118 4.861733 5.924964 7.191132 2.204477 1.097898 1.772007 0.000000 5.528756 4.327977 3.465708 4.211125 5.437223 5.986384 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0.70157 0.70695 0.70024 0.60332 0.32386 0.31669 0.31749 0.00226 0.00818 0.00953 0.00125 0.00989 0.52463 0.33316 0.00412 0.00400 0.00344 0.52773 0.35091 0.00462 0.00384 0.00316 0.52633 0.34412 0.00328 0.00387 0.00421 1.99669 0.65217 0.71404 0.70177 0.69570 0.59794 0.35641 0.29587 0.30927 0.00734 0.00285 0.00739 0.00245 0.01080 0.52573 0.33968 0.00528 0.00418 0.00225 0.52494 0.34029 0.00532 0.00353 0.00278 0.52645 0.34768 0.00254 0.00294 0.00586 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 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H -0.119380 -0.182975 0.045335 0.155629 -0.109880 -0.148440 0.125805 0.111939 0.115298 0.129142 0.320966 -0.493290 0.116531 0.126659 0.116628 -0.521955 0.133777 0.120307 0.124730 0.158382 0.159209 -0.189789 -0.191540 -0.237997 0.104220 0.108267 0.106087 0.107171 0.117794 0.105372 -0.519285 -0.340062 0.111732 0.107852 0.116888 -0.340831 0.107883 0.112351 0.111895 -0.350838 0.130640 0.109746 0.118191 -0.350714 0.122877 0.123140 0.114536 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.372644 -0.367383 -0.318272 -0.313913 -0.272793 0.036528 0.071663 0.112392 0.150887 0.170343 1.386236 1.486477 1.146151 1.233117 1.814974 1.115434 1.362899 1.184604 0.950077 0.983309 7.389064492788D+02 -0.2617 0.5965 0.1528 0.6690 -115.5715 -108.6909 -119.1425 0.8071 -0.6131 -0.3989 -1.1032 5.7774 -4.6742 0.8071 -0.6131 -0.3989 -499.3281 -1328.5643 82.8299 -150.2481 -454.2780 34.1183 -167.5515 -460.8483 26.1029 4.8512 -3283.8331 -13597.0925 -1446.5923 -1977.0802 131.4846 -1868.0367 610.7346 150.2793 612.4850 -2822.1195 -801.6389 -2528.8354 244.0873 73.3552 -659.2401 0 -744.1138709 5.416E-9 7.907E-7 -0.8202276,4.2953659,-3.4751383,0.6000717,-0.4558338,-0.2965571 C01 [X(C17H28B1N1)] -0.1029483 0.2346645 0.0601225 -0.000000776 0.000000161 -0.000000983 -0.000000349 0.000000376 -0.000000732 -0.000000228 -0.000000742 0.000000403 -0.000000097 0.000000370 0.000000437 -0.000000056 -0.000000050 -0.000001402 -0.000000759 -0.000000272 -0.000001299 -0.000000840 -0.000000020 -0.000001455 -0.000000763 0.000000048 -0.000000380 -0.000000458 0.000000432 -0.000001667 -0.000000728 -0.000000046 -0.000001926 0.000001403 0.000001062 -0.000000345 -0.000000088 -0.000000445 0.000001203 0.000000982 -0.000000315 0.000000382 -0.000000129 0.000000416 0.000001436 0.000000584 0.000000272 0.000001162 0.000000699 -0.000000606 -0.000000844 -0.000000585 -0.000000159 0.000001789 -0.000000747 -0.000000402 0.000001699 -0.000002001 0.000000215 0.000000743 0.000000401 0.000000261 0.000000652 -0.000000271 0.000001182 0.000001054 0.000000964 0.000000034 -0.000000179 -0.000000773 -0.000000625 0.000000611 0.000000377 0.000000171 0.000000725 0.000001480 0.000000368 0.000000226 0.000001005 -0.000000135 0.000000782 -0.000000308 0.000000069 0.000001080 0.000000399 -0.000000047 0.000001189 0.000000841 -0.000000055 0.000001004 0.000000502 0.000000134 0.000000199 -0.000000612 -0.000000265 -0.000001637 -0.000000753 -0.000000582 -0.000000398 -0.000001351 -0.000000060 -0.000000066 -0.000000636 0.000000068 -0.000000837 -0.000000591 0.000000047 -0.000000632 0.000001885 0.000000252 -0.000000357 0.000000144 0.000000065 -0.000000248 0.000001289 0.000000051 -0.000000715 0.000000276 -0.000000156 -0.000001173 -0.000001154 -0.000001111 -0.000000372 -0.000001144 -0.000000330 0.000000140 -0.000000780 -0.000000028 0.000001085 -0.000001208 -0.000000099 0.000000759 0.000000938 0.000000391 -0.000000145 0.000001425 -0.000000079 0.000000078 0.000000878 0.000000131 -0.000000742 0.000001711 0.000000053 -0.000000305 228.99959999999993 AuxInfo=1/0/N:32,40,36,44,12,16,1,6,24,2,5,23,22,3,4,21,20,11,31/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s32;s32;s32;s20;s36;s36;s36;s21;s40;s40;s40;s20;s44;s44;s44;/rC:-.6371,.9772,.871;.7133,.9659,.5427;1.392,2.1144,.1;.6654,3.3245,.0298;-.6778,3.341,.4284;-1.3326,2.1799,.8258;-1.1337,.0639,1.1839;1.2599,.0298,.6253;-1.2187,4.2794,.431;-2.3791,2.2218,1.1131;2.9337,1.9682,-.2063;3.7225,2.6302,-1.4013;3.1261,3.1602,-2.1404;4.4406,3.3496,-.9839;4.3356,1.87,-1.9035;3.7719,.9941,.7238;3.7102,-.0142,.2856;4.8373,1.2456,.7482;3.3966,.915,1.7484;.8054,5.1243,-1.6812;1.925,5.3781,.6269;1.9359,5.9884,-2.2724;2.9792,6.2871,-.0336;2.4756,7.0089,-1.2772;1.5651,6.486,-3.1756;2.7546,5.3265,-2.5792;3.341,7.0038,.7126;3.8325,5.6597,-.3203;3.292,7.5813,-1.7304;1.6996,7.7376,-1.0138;1.3183,4.5168,-.4219;.9022,6.2235,1.4203;1.3962,6.7052,2.2706;.4466,7.0122,.821;.1043,5.5887,1.8159;-.475,5.9902,-1.5722;-.3569,6.8621,-.9295;-.7409,6.3556,-2.5699;-1.3245,5.4097,-1.208;2.6654,4.5142,1.6604;1.9879,3.8706,2.2266;3.4275,3.8875,1.1879;3.1784,5.1718,2.3685;.4796,4.0065,-2.6858;1.3108,3.3089,-2.7986;-.4003,3.434,-2.3814;.2695,4.4528,-3.6627; Gaussian 16 GINC-IRENE3697 ZOUBRITL TMP_Me_DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 228.99959999999993 AuxInfo=1/0/N:32,40,36,44,12,16,1,6,24,2,5,23,22,3,4,21,20,11,31/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s32;s32;s32;s20;s36;s36;s36;s21;s40;s40;s40;s20;s44;s44;s44;/rC:-.6371,.9772,.871;.7133,.9659,.5427;1.392,2.1144,.1;.6654,3.3245,.0298;-.6778,3.341,.4284;-1.3326,2.1799,.8258;-1.1337,.0639,1.1839;1.2599,.0298,.6253;-1.2187,4.2794,.431;-2.3791,2.2218,1.1131;2.9337,1.9682,-.2063;3.7225,2.6302,-1.4013;3.1261,3.1602,-2.1404;4.4406,3.3496,-.9839;4.3356,1.87,-1.9035;3.7719,.9941,.7238;3.7102,-.0142,.2856;4.8373,1.2456,.7482;3.3966,.915,1.7484;.8054,5.1243,-1.6812;1.925,5.3781,.6269;1.9359,5.9884,-2.2724;2.9792,6.2871,-.0336;2.4756,7.0089,-1.2772;1.5651,6.486,-3.1756;2.7546,5.3265,-2.5792;3.341,7.0038,.7126;3.8325,5.6597,-.3203;3.292,7.5813,-1.7304;1.6996,7.7376,-1.0138;1.3183,4.5168,-.4219;.9022,6.2235,1.4203;1.3962,6.7052,2.2706;.4466,7.0122,.821;.1043,5.5887,1.8159;-.475,5.9902,-1.5722;-.3569,6.8621,-.9295;-.7409,6.3556,-2.5699;-1.3245,5.4097,-1.208;2.6654,4.5142,1.6604;1.9879,3.8706,2.2266;3.4275,3.8875,1.1879;3.1784,5.1718,2.3685;.4796,4.0065,-2.6858;1.3108,3.3089,-2.7986;-.4003,3.434,-2.3814;.2695,4.4528,-3.6627; TMP_Me_DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 32 32 32 36 36 36 40 40 40 44 44 44 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 36 44 23 31 32 40 24 25 26 24 27 28 29 30 33 34 35 37 38 39 41 42 43 45 46 47 1.3898 1.3901 1.0856 1.4056 1.0871 1.4132 1.5786 1.4012 1.4325 1.3909 1.0831 1.086 1.5775 1.5864 1.0876 1.0988 1.0982 1.1012 1.0949 1.094 1.5408 1.4893 1.5495 1.5378 1.5407 1.4866 1.546 1.5371 1.5242 1.0959 1.0966 1.5235 1.0961 1.0972 1.0952 1.0966 1.095 1.0903 1.0937 1.0896 1.0952 1.0914 1.0926 1.0939 1.0941 1.091 1.093 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 36 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 21 21 21 33 33 34 20 20 20 37 37 38 21 21 21 41 41 42 20 20 20 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 36 44 36 44 44 31 32 40 32 40 40 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 119.0452 120.3813 120.5533 122.4753 118.5232 118.9998 117.84 117.1907 124.88 119.2658 119.6034 121.1197 121.5157 119.3117 119.1723 119.733 120.4561 119.8041 126.615 117.3357 115.95 116.4283 108.2879 109.5743 107.3039 109.4357 105.196 107.4175 112.7178 114.3466 105.8838 106.6881 109.2435 107.4893 108.6572 108.2056 116.938 109.1988 106.0831 108.5772 110.4921 106.8757 114.1332 110.1991 106.3168 112.6286 108.8208 108.4588 110.7295 108.8089 107.2255 113.7844 108.6455 107.8618 110.7941 108.3472 107.1614 109.4385 110.1016 110.5539 109.8134 110.6527 106.2398 116.6906 116.4778 120.0513 109.9128 112.947 110.5405 107.2875 107.6744 108.2883 113.5163 108.8394 111.6826 107.2573 108.2469 107.0084 112.3844 111.5383 108.8557 108.565 108.0266 107.2853 111.7703 111.6752 109.1112 107.8913 108.3457 107.9185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 36 36 36 44 44 44 22 22 36 36 44 44 22 22 22 31 31 31 44 44 44 22 22 22 31 31 31 36 36 36 31 31 31 32 32 32 40 40 40 23 23 32 32 40 40 23 23 23 31 31 31 40 40 40 23 23 23 31 31 31 32 32 32 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 44 44 44 44 44 44 44 44 44 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 40 40 40 40 40 40 40 40 40 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 37 38 39 37 38 39 37 38 39 45 46 47 45 46 47 45 46 47 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 33 34 35 33 34 35 33 34 35 41 42 43 41 42 43 41 42 43 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 30 -3.2802 177.2062 178.3436 -1.17 1.3227 -177.7258 179.696 0.6475 1.8546 178.5889 -178.6341 -1.8998 1.4654 -179.7297 -174.9933 3.8116 140.4354 -35.7756 -43.085 140.704 -3.3968 176.3848 177.8171 -2.4014 116.4867 -92.279 -64.7312 86.5032 1.9905 -178.9548 -177.7914 1.2633 -6.3805 114.5553 -131.2077 169.8763 -69.1879 45.049 87.9623 -155.7864 -30.2211 -88.6559 27.5955 153.1607 -54.0706 -177.2468 66.4195 73.3541 -49.822 -166.1557 -171.8835 64.9404 -51.3934 -157.4833 52.3611 80.081 -70.0746 -40.3166 169.5278 -60.3607 59.0009 176.9225 61.4681 -179.1703 -61.2487 -176.4989 -57.1373 60.7842 66.2028 -172.8195 -53.6037 -50.5101 70.4676 -170.3166 -177.3543 -56.3766 62.8392 49.3758 173.3045 -70.8519 -76.5035 47.4253 163.2689 168.2319 -67.8393 48.0043 159.7556 -50.0278 -76.5152 73.7014 43.0135 -166.7699 -66.264 53.5109 175.0136 171.0447 -69.1803 52.3223 49.3507 169.1257 -69.3717 176.7326 -61.0778 57.1085 -65.4702 56.7194 174.9057 58.6989 -179.1115 -60.9252 57.7544 178.5463 -64.3712 179.8591 -59.349 57.7335 -62.5344 58.2575 175.34 -55.2739 -176.2409 66.7925 -178.0321 61.001 -55.9657 64.6799 -56.2871 -173.2537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00115 0.00141 0.00215 0.00330 0.00476 0.00526 0.00647 0.00755 0.01218 0.01408 0.01663 0.01748 0.01830 0.02098 0.02255 0.02282 0.02386 0.02543 0.02651 0.02733 0.02848 0.03101 0.03927 0.03948 0.04049 0.04057 0.04152 0.04447 0.04505 0.04553 0.04583 0.04645 0.04693 0.04751 0.04843 0.04873 0.05150 0.05361 0.05396 0.05647 0.05830 0.06294 0.06433 0.06673 0.07112 0.07544 0.07652 0.08038 0.08637 0.09137 0.10090 0.10553 0.10778 0.10992 0.11116 0.11146 0.11447 0.11583 0.11855 0.11952 0.12122 0.12396 0.12441 0.12591 0.12882 0.13717 0.13913 0.14072 0.14232 0.14246 0.15047 0.15440 0.15649 0.15882 0.16688 0.16718 0.17036 0.18548 0.19240 0.19289 0.19539 0.19717 0.22585 0.23185 0.24265 0.24996 0.26024 0.26342 0.26639 0.26708 0.27773 0.27933 0.28045 0.28744 0.29504 0.29846 0.30028 0.33276 0.33502 0.33609 0.33640 0.33660 0.33906 0.33982 0.34047 0.34209 0.34248 0.34281 0.34450 0.34464 0.34539 0.34733 0.34789 0.34803 0.34889 0.34936 0.35118 0.35276 0.35593 0.35856 0.35975 0.36241 0.36424 0.36671 0.37186 0.37763 0.39045 0.41203 0.44823 0.47431 0.48416 0.49394 0.52051 0.68263 Angle between quadratic step and forces= 79.13 degrees. 1 2 0.00018857 0.00000006 0.00000006 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 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 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 2.62637 2.62687 2.05153 2.65616 2.05440 2.67053 2.98304 2.64782 2.70704 2.62846 2.04682 2.05226 2.98111 2.99783 2.05528 2.07647 2.07529 2.08090 2.06912 2.06736 2.91173 2.81436 2.92820 2.90611 2.91160 2.80924 2.92161 2.90470 2.88029 2.07092 2.07220 2.87897 2.07137 2.07349 2.06961 2.07233 2.06919 2.06042 2.06677 2.05905 2.06971 2.06249 2.06463 2.06726 2.06762 2.06165 2.06542 2.06795 2.07773 2.10105 2.10405 2.13760 2.06862 2.07694 2.05670 2.04536 2.17957 2.08158 2.08747 2.11394 2.12085 2.08238 2.07995 2.08973 2.10236 2.09098 2.20985 2.04789 2.02371 2.03206 1.88998 1.91243 1.87281 1.91001 1.83602 1.87479 1.96730 1.99573 1.84802 1.86206 1.90666 1.87604 1.89643 1.88854 2.04095 1.90588 1.85150 1.89503 1.92845 1.86533 1.99200 1.92334 1.85558 1.96574 1.89928 1.89296 1.93259 1.89907 1.87144 1.98591 1.89622 1.88254 1.93372 1.89102 1.87032 1.91006 1.92164 1.92953 1.91661 1.93125 1.85423 2.03663 2.03292 2.09529 1.91834 1.97130 1.92930 1.87252 1.87927 1.88999 1.98123 1.89961 1.94923 1.87199 1.88927 1.86765 1.96148 1.94671 1.89989 1.89482 1.88542 1.87248 1.95076 1.94910 1.90435 1.88306 1.89099 1.88353 -0.05725 3.09283 3.11268 -0.02042 0.02308 -3.10190 3.13629 0.01130 0.03237 3.11696 -3.11775 -0.03316 0.02558 -3.13688 -3.05421 0.06652 2.45106 -0.62440 -0.75198 2.45575 -0.05928 3.07850 3.10349 -0.04191 2.03308 -1.61057 -1.12977 1.50977 0.03474 -3.12335 -3.10305 0.02205 -0.11136 1.99937 -2.29001 2.96490 -1.20756 0.78625 1.53523 -2.71899 -0.52746 -1.54734 0.48163 2.67316 -0.94371 -3.09354 1.15924 1.28027 -0.86956 -2.89996 -2.99993 1.13342 -0.89698 -2.74860 0.91387 1.39768 -1.22303 -0.70366 2.95882 -1.05349 1.02976 3.08788 1.07282 -3.12711 -1.06899 -3.08049 -0.99723 1.06088 1.15546 -3.01627 -0.93556 -0.88157 1.22989 -2.97259 -3.09542 -0.98396 1.09675 0.86177 3.02473 -1.23660 -1.33524 0.82773 2.84958 2.93620 -1.18402 0.83783 2.78826 -0.87315 -1.33544 1.28633 0.75073 -2.91068 -1.15653 0.93394 3.05456 2.98529 -1.20742 0.91320 0.86133 2.95180 -1.21076 3.08457 -1.06601 0.99673 -1.14267 0.98994 3.05268 1.02449 -3.12609 -1.06335 1.00800 3.11622 -1.12349 3.13913 -1.03584 1.00764 -1.09143 1.01679 3.06026 -0.96471 -3.07598 1.16575 -3.10725 1.06467 -0.97679 1.12888 -0.98239 -3.02385 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00006 0.00006 0.00007 0.00006 0.00005 0.00006 0.00007 0.00007 0.00008 0.00000 -0.00000 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 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00007 0.00008 -0.00005 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00008 -0.00014 -0.00007 -0.00013 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00064 -0.00075 -0.00072 -0.00058 -0.00069 -0.00065 0.00000 0.00002 0.00002 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 0.00007 0.00009 0.00007 0.00009 0.00008 0.00009 0.00009 0.00009 0.00008 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00007 0.00006 0.00007 0.00006 0.00006 0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00006 0.00006 0.00007 0.00006 0.00005 0.00006 0.00007 0.00007 0.00008 2.62638 2.62687 2.05153 2.65615 2.05440 2.67053 2.98305 2.64781 2.70704 2.62846 2.04683 2.05226 2.98111 2.99782 2.05528 2.07648 2.07529 2.08090 2.06912 2.06736 2.91172 2.81436 2.92819 2.90611 2.91160 2.80925 2.92161 2.90470 2.88030 2.07092 2.07220 2.87897 2.07137 2.07349 2.06961 2.07233 2.06918 2.06042 2.06677 2.05905 2.06971 2.06249 2.06463 2.06726 2.06762 2.06165 2.06542 2.06795 2.07774 2.10105 2.10405 2.13759 2.06862 2.07694 2.05670 2.04538 2.17955 2.08159 2.08746 2.11395 2.12084 2.08238 2.07995 2.08973 2.10235 2.09098 2.20984 2.04788 2.02374 2.03206 1.88991 1.91251 1.87276 1.91002 1.83604 1.87479 1.96731 1.99570 1.84802 1.86206 1.90667 1.87602 1.89644 1.88855 2.04096 1.90588 1.85149 1.89503 1.92845 1.86533 1.99200 1.92334 1.85558 1.96573 1.89929 1.89295 1.93259 1.89908 1.87145 1.98592 1.89622 1.88255 1.93372 1.89101 1.87031 1.91008 1.92164 1.92953 1.91660 1.93125 1.85423 2.03664 2.03292 2.09527 1.91834 1.97130 1.92929 1.87252 1.87927 1.88999 1.98125 1.89960 1.94923 1.87199 1.88926 1.86765 1.96148 1.94672 1.89989 1.89481 1.88542 1.87248 1.95076 1.94910 1.90435 1.88305 1.89099 1.88353 -0.05724 3.09285 3.11268 -0.02042 0.02307 -3.10192 3.13628 0.01130 0.03238 3.11699 -3.11775 -0.03314 0.02555 -3.13690 -3.05425 0.06649 2.45098 -0.62454 -0.75204 2.45562 -0.05926 3.07853 3.10351 -0.04189 2.03309 -1.61058 -1.12975 1.50977 0.03474 -3.12335 -3.10305 0.02204 -0.11200 1.99862 -2.29072 2.96432 -1.20825 0.78560 1.53524 -2.71897 -0.52744 -1.54739 0.48159 2.67312 -0.94377 -3.09359 1.15918 1.28022 -0.86960 -2.90002 -2.99999 1.13338 -0.89704 -2.74853 0.91396 1.39775 -1.22295 -0.70358 2.95891 -1.05341 1.02985 3.08796 1.07289 -3.12704 -1.06892 -3.08041 -0.99716 1.06096 1.15551 -3.01622 -0.93551 -0.88150 1.22996 -2.97252 -3.09535 -0.98390 1.09681 0.86173 3.02470 -1.23664 -1.33527 0.82769 2.84954 2.93616 -1.18406 0.83779 2.78823 -0.87319 -1.33547 1.28629 0.75070 -2.91073 -1.15656 0.93391 3.05453 2.98526 -1.20746 0.91317 0.86130 2.95177 -1.21079 3.08458 -1.06599 0.99675 -1.14266 0.98995 3.05269 1.02450 -3.12608 -1.06334 1.00799 3.11621 -1.12351 3.13912 -1.03585 1.00762 -1.09143 1.01679 3.06026 -0.96465 -3.07593 1.16581 -3.10719 1.06472 -0.97672 1.12895 -0.98233 -3.02377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.001256 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.073152e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 32 32 32 36 36 36 40 40 40 44 44 44 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 36 44 23 31 32 40 24 25 26 24 27 28 29 30 33 34 35 37 38 39 41 42 43 45 46 47 1.3898 1.3901 1.0856 1.4056 1.0871 1.4132 1.5786 1.4012 1.4325 1.3909 1.0831 1.086 1.5775 1.5864 1.0876 1.0988 1.0982 1.1012 1.0949 1.094 1.5408 1.4893 1.5495 1.5378 1.5407 1.4866 1.546 1.5371 1.5242 1.0959 1.0966 1.5235 1.0961 1.0972 1.0952 1.0966 1.095 1.0903 1.0937 1.0896 1.0952 1.0914 1.0926 1.0939 1.0941 1.091 1.093 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 36 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 21 21 21 33 33 34 20 20 20 37 37 38 21 21 21 41 41 42 20 20 20 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 36 44 36 44 44 31 32 40 32 40 40 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 119.0452 120.3813 120.5533 122.4753 118.5232 118.9998 117.84 117.1907 124.88 119.2658 119.6034 121.1197 121.5157 119.3117 119.1723 119.733 120.4561 119.8041 126.615 117.3357 115.95 116.4283 108.2879 109.5743 107.3039 109.4357 105.196 107.4175 112.7178 114.3466 105.8838 106.6881 109.2435 107.4893 108.6572 108.2056 116.938 109.1988 106.0831 108.5772 110.4921 106.8757 114.1332 110.1991 106.3168 112.6286 108.8208 108.4588 110.7295 108.8089 107.2255 113.7844 108.6455 107.8618 110.7941 108.3472 107.1614 109.4385 110.1016 110.5539 109.8134 110.6527 106.2398 116.6906 116.4778 120.0513 109.9128 112.947 110.5405 107.2875 107.6744 108.2883 113.5163 108.8394 111.6826 107.2573 108.2469 107.0084 112.3844 111.5383 108.8557 108.565 108.0266 107.2853 111.7703 111.6752 109.1112 107.8913 108.3457 107.9185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 36 36 36 44 44 44 22 22 36 36 44 44 22 22 22 31 31 31 44 44 44 22 22 22 31 31 31 36 36 36 31 31 31 32 32 32 40 40 40 23 23 32 32 40 40 23 23 23 31 31 31 40 40 40 23 23 23 31 31 31 32 32 32 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 44 44 44 44 44 44 44 44 44 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 40 40 40 40 40 40 40 40 40 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 37 38 39 37 38 39 37 38 39 45 46 47 45 46 47 45 46 47 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 33 34 35 33 34 35 33 34 35 41 42 43 41 42 43 41 42 43 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 -3.2802 177.2062 178.3436 -1.17 1.3227 -177.7258 179.696 0.6475 1.8546 178.5889 -178.6341 -1.8998 1.4654 -179.7297 -174.9933 3.8116 140.4354 -35.7756 -43.085 140.704 -3.3968 176.3848 177.8171 -2.4014 116.4867 -92.279 -64.7312 86.5032 1.9905 -178.9548 -177.7914 1.2633 -6.3805 114.5553 -131.2077 169.8763 -69.1879 45.049 87.9623 -155.7864 -30.2211 -88.6559 27.5955 153.1607 -54.0706 -177.2468 66.4195 73.3541 -49.822 -166.1557 -171.8835 64.9404 -51.3934 -157.4833 52.3611 80.081 -70.0746 -40.3166 169.5278 -60.3607 59.0009 176.9225 61.4681 -179.1703 -61.2487 -176.4989 -57.1373 60.7842 66.2028 -172.8195 -53.6037 -50.5101 70.4676 -170.3166 -177.3543 -56.3766 62.8392 49.3758 173.3045 -70.8519 -76.5035 47.4253 163.2689 168.2319 -67.8393 48.0043 159.7556 -50.0278 -76.5152 73.7014 43.0135 -166.7699 -66.264 53.5109 175.0136 171.0447 -69.1803 52.3223 49.3507 169.1257 -69.3717 176.7326 -61.0778 57.1085 -65.4702 56.7194 174.9057 58.6989 -179.1115 -60.9252 57.7544 178.5463 -64.3712 179.8591 -59.349 57.7335 -62.5344 58.2575 175.34 -55.2739 -176.2409 66.7925 -178.0321 61.001 -55.9657 64.6799 -56.2871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.389817 0.000000 2.450519 1.405578 0.000000 2.813113 2.414125 1.413185 0.000000 2.405171 2.754828 2.428240 1.401164 0.000000 1.390082 2.395799 2.820398 2.436274 1.390920 0.000000 1.085623 2.153218 3.429094 3.898659 3.393728 2.155268 0.000000 2.134583 1.087141 2.153869 3.400420 3.841502 3.374056 2.458146 0.000000 3.381741 3.837195 3.407665 2.149976 1.083133 2.139283 4.282982 4.923401 0.000000 2.154566 3.386102 3.906293 3.414391 2.148412 1.086010 2.492444 4.276081 2.458755 0.000000 3.859122 2.548580 1.578558 2.653364 3.915346 4.394428 4.701301 2.692661 4.794734 5.479989 0.000000 5.186704 3.950178 2.819751 3.446164 4.818260 5.542267 6.070567 4.115069 5.521962 6.611985 1.577538 0.000000 5.291098 4.223163 3.019916 3.285085 4.593579 5.444175 6.227660 4.575083 5.171194 6.463186 2.280084 1.087605 0.000000 5.903546 4.680257 3.463274 3.909025 5.309664 6.162213 6.824065 4.871112 5.907064 7.223383 2.187215 1.098823 1.761030 0.000000 5.763877 4.463349 3.569049 4.395852 5.721494 6.298665 6.535035 4.386435 6.488802 7.369546 2.203522 1.098199 1.784321 1.745299 0.000000 4.411501 3.064085 2.703391 3.944981 5.039339 5.241456 5.014206 2.692597 5.982030 6.284396 1.586382 2.682429 3.648687 2.985275 2.826227 0.000000 4.497194 3.163559 3.152736 4.525854 5.525606 5.525961 4.927150 2.474177 6.538351 6.539432 2.185167 3.136705 4.037817 3.668866 2.955234 1.101163 0.000000 5.482348 4.138560 3.611818 4.716243 5.908403 6.240752 6.102405 3.780395 6.780807 7.291260 2.248802 2.789333 3.864992 2.754011 2.770028 1.094933 1.752544 0.000000 4.128475 2.942167 2.859113 4.027293 4.922265 4.981668 4.643999 2.571083 5.861387 5.955678 2.268122 3.601234 4.498568 3.805656 3.889707 1.093998 1.761040 1.784740 0.000000 5.078717 4.716609 3.546282 2.487294 3.135417 4.418775 6.129970 5.610775 3.045013 5.135553 4.082404 3.848158 3.074747 4.104894 4.806495 5.625205 6.221819 6.099404 6.016251 0.000000 5.098236 4.576334 3.348661 2.482122 3.311217 4.569490 6.156834 5.389537 3.335937 5.359483 3.652301 3.859495 3.744296 3.610771 4.951874 4.758139 5.690407 5.057064 4.831488 2.577857 0.000000 6.450853 5.885961 4.575102 3.743116 4.597259 5.897990 7.514501 6.660233 4.492241 6.653423 4.628876 3.902332 3.071252 3.859627 4.780817 6.106648 6.761894 6.327431 6.636289 1.540820 2.962865 0.000000 6.487751 5.812158 4.466340 3.759685 4.718797 6.016589 7.558186 6.522585 4.676445 6.822980 4.322593 3.974381 3.773233 3.415736 4.984686 5.405325 6.351585 5.429577 5.675365 2.965108 1.540750 2.487911 0.000000 7.119354 6.552491 5.198714 4.308184 5.129044 6.499555 8.204680 7.335221 4.900617 7.224831 5.173530 4.554445 3.997566 4.163803 5.500945 6.470076 7.300048 6.549448 6.865753 2.550384 2.566757 1.524185 1.523486 0.000000 7.181365 6.709888 5.465363 4.591252 5.283086 6.553635 8.217784 7.498204 5.062207 7.220332 5.576813 4.761299 3.816988 4.786340 5.531921 7.087795 7.670406 7.318878 7.657498 2.159762 3.976971 1.095881 3.451285 2.169456 0.000000 6.505689 5.738245 4.399085 3.896127 4.976883 6.180608 7.548139 6.368534 5.093545 7.044634 4.115962 3.097476 2.241301 3.048857 3.860573 5.542067 6.135467 5.662434 6.213052 2.155574 3.312080 1.096559 2.729984 2.145534 1.764971 0.000000 7.222909 6.587093 5.299068 4.600348 5.445025 6.717566 8.270867 7.278450 5.319097 7.466440 5.134968 4.872634 4.791561 4.176159 5.847189 6.025123 7.040686 5.949547 6.176594 3.961318 2.157610 3.451895 1.096122 2.169833 4.305847 3.740712 0.000000 6.581911 5.701300 4.324480 3.950504 5.126374 6.332479 7.631359 6.261601 5.289985 7.242731 3.801018 3.218412 3.171597 2.479177 4.137799 4.781287 5.707411 4.651330 5.194360 3.361845 2.148240 2.741538 1.097245 2.139470 3.738616 2.524984 1.764990 0.000000 8.112859 7.455118 6.070110 5.302622 6.196768 7.556148 9.197278 8.167204 5.993340 8.304848 5.827323 4.980595 4.443097 4.447802 5.808429 7.045811 7.869568 6.976500 7.520120 3.496006 3.504177 2.161015 2.156746 1.095189 2.504117 2.468405 2.510759 2.443996 0.000000 7.396963 7.017866 5.740624 4.651268 5.202130 6.592847 8.470061 7.892389 4.750018 7.182127 5.954899 5.507035 4.925057 5.173779 6.493759 7.265534 8.113035 7.422645 7.553665 2.841462 2.882673 2.167810 2.168438 1.096629 2.501560 3.062099 2.492641 3.057490 1.753221 0.000000 4.245467 3.728967 2.459519 1.432505 2.467805 3.747669 5.330946 4.607974 2.686991 4.614533 3.025130 3.209169 2.839327 3.380365 4.278440 4.443232 5.172251 4.945041 4.690731 1.489298 1.486587 2.443645 2.458301 2.877751 3.394370 2.715230 3.400531 2.763626 3.872783 3.296810 0.000000 5.494981 5.333686 4.343710 3.224018 3.433584 4.658178 6.491624 6.254770 3.042488 5.184113 4.988023 5.369111 5.196926 5.153595 6.464448 6.005558 6.934085 6.380925 5.874565 3.291958 1.546048 3.841857 2.536139 3.220099 4.650903 4.497971 2.656598 3.454589 4.181082 2.975426 2.545505 0.000000 6.237203 6.032518 5.078068 4.121257 4.360404 5.478320 7.189403 6.876524 4.013269 5.974381 5.562190 5.958185 5.917440 5.578523 7.031529 6.375959 7.378697 6.630693 6.148290 4.297050 2.177697 4.630719 2.826703 3.720760 5.453209 5.221681 2.509751 3.706927 4.513223 3.456158 3.470495 1.094966 0.000000 6.131688 6.058528 5.039998 3.777984 3.859560 5.149391 7.134909 7.032310 3.223881 5.569328 5.716869 5.905226 5.548597 5.711728 6.999237 6.876349 7.765822 7.248246 6.836592 3.154923 2.212131 3.582597 2.769545 2.918790 4.183360 4.441754 2.896481 3.820507 3.863896 2.337223 2.920841 1.090329 1.759923 0.000000 4.765300 4.833423 4.083270 2.937992 2.754836 3.829464 5.696916 5.801220 2.320058 4.242293 5.020206 5.674001 5.539033 5.626332 6.750291 5.979462 6.836429 6.511806 5.717315 3.596790 2.184718 4.497626 3.489089 4.148186 5.277718 5.139004 3.700841 4.297410 5.167967 3.894854 2.762301 1.093690 1.766997 1.770134 0.000000 5.579022 5.579238 4.615546 3.312531 3.325952 4.582980 6.568876 6.585208 2.737248 5.003701 5.446202 5.379369 4.615118 5.610844 6.342529 6.947570 7.551190 7.491064 7.195397 1.549535 3.312240 2.510531 3.793033 3.135476 2.641731 3.447421 4.561797 4.497934 4.092327 2.845003 2.590362 3.302493 4.333545 2.760638 3.460651 0.000000 6.160524 6.170667 5.163178 3.805247 3.787508 5.094660 7.161318 7.191053 3.043670 5.458369 5.941432 5.896808 5.225015 5.946056 6.920171 7.362955 8.080904 7.831909 7.525154 2.221632 3.135525 2.797025 3.501802 2.857531 2.979969 3.841919 4.048574 4.400892 3.804333 2.236631 2.926433 2.741301 3.652160 1.931893 3.061285 1.089603 0.000000 6.385728 6.391473 5.446508 4.233602 4.252260 5.414483 7.336878 7.363938 3.680217 5.773763 6.191751 5.930040 5.034668 6.196630 6.806979 7.743311 8.278910 8.260598 8.084958 2.167183 4.275736 2.718152 4.502916 3.527575 2.387726 3.643779 5.277950 5.144014 4.297819 3.207337 3.497867 4.317285 5.302763 3.652271 4.531846 1.095246 1.759223 0.000000 4.943889 5.192771 4.466436 3.136864 2.715840 3.816773 5.859592 6.243681 1.993734 4.081968 5.565916 5.764998 5.073196 6.126194 6.711939 7.014477 7.549733 7.689891 7.157651 2.200438 3.731910 3.478224 4.546513 4.123488 3.657822 4.304187 5.291197 5.238816 5.128416 3.821193 2.898200 3.539548 4.602235 3.133866 3.349222 1.091420 1.767244 1.757863 0.000000 4.903000 4.201176 3.132930 2.841568 3.751150 4.704182 5.870661 4.812122 4.080759 5.567863 3.168368 3.747121 4.060987 3.391160 4.741602 3.806869 4.846425 4.029002 3.673803 3.872745 1.537100 4.262919 2.472164 3.858655 5.337237 4.317634 2.748312 2.568533 4.614875 4.298211 2.480037 2.467438 2.604572 3.444966 2.781703 4.742419 4.621071 5.734870 4.994874 0.000000 4.135165 3.591258 2.821636 2.621685 3.258800 3.980756 5.032115 4.224431 3.697752 4.798831 3.229914 4.208180 4.568414 4.073597 5.154745 3.703374 4.671750 4.146714 3.308929 4.270908 2.198960 4.972758 3.454080 4.728960 6.016868 5.079620 3.733643 3.617945 5.579149 5.053375 2.807162 2.713838 2.896040 3.771052 2.582319 4.998912 4.940397 6.052032 5.013662 1.092557 0.000000 5.009103 4.039654 2.910459 3.047583 4.210585 5.070079 5.951841 4.460634 4.723705 6.041235 2.423140 2.893449 3.420181 2.456140 3.801593 2.950556 4.014674 3.026666 3.025117 4.078829 2.189527 4.314202 2.729664 4.089716 5.409373 4.088345 3.153515 2.361998 4.709388 4.759848 2.726937 3.447868 3.638348 4.334034 3.785737 5.221972 5.258585 6.130870 5.535230 1.093946 1.775233 0.000000 5.864744 5.205755 4.205384 3.898472 4.688999 5.628601 6.788828 5.758463 4.887264 6.415972 4.117361 4.579002 4.937571 4.018972 5.521880 4.528798 5.613883 4.559835 4.307304 4.694025 2.155662 4.873289 2.655945 4.142489 5.921805 4.968233 2.474850 2.809873 4.755982 4.495620 3.416948 2.680760 2.353179 3.639383 3.151124 5.435717 5.121773 6.414857 5.755389 1.094137 1.769372 1.762141 0.000000 4.803630 4.441043 3.488983 2.806096 3.388358 4.353352 5.755106 5.233218 3.559896 5.078295 4.040453 3.749745 2.831532 4.360890 4.477219 5.616015 5.952546 6.197167 6.142388 1.537848 3.865865 2.493938 4.299219 3.870769 2.750677 2.632389 5.359196 4.423892 4.647739 4.266709 2.467653 4.685527 5.717426 4.618736 4.786405 2.467051 3.455220 2.649723 2.721732 4.891338 5.140517 4.869316 5.847071 0.000000 4.764195 4.124412 3.136105 2.901144 3.790682 4.625838 5.689111 4.741151 4.215462 5.486226 3.339378 2.868698 1.936650 3.618053 3.467158 4.880895 5.129643 5.410511 5.545901 2.190828 4.048851 2.801302 4.392968 4.166701 3.209479 2.490668 5.486592 4.245837 4.828988 4.790564 2.666078 5.144043 6.102347 5.249979 5.286465 3.447064 4.347350 3.680162 3.726700 4.813572 5.101598 4.550577 5.801536 1.090979 0.000000 4.082921 3.985176 3.333261 2.638428 2.825012 3.567603 4.960496 4.835795 3.048562 4.194841 4.242024 4.313219 3.545163 5.039232 5.010275 5.744795 5.991621 6.481960 6.149557 2.191160 4.270431 3.463321 5.007297 4.719114 3.715945 3.684282 6.026084 5.207512 5.590755 4.979990 2.822355 4.891921 5.963957 4.876022 4.744951 2.682230 3.723104 2.947384 2.476816 5.186637 5.208374 5.253335 6.195883 1.092974 1.765637 0.000000 5.784096 5.480857 4.570031 3.881225 4.343999 5.279997 6.687284 6.239403 4.359166 5.899154 5.021707 4.512074 3.485422 5.078456 5.128237 6.593232 6.883447 7.113851 7.181546 2.159734 4.690172 2.658587 4.886441 4.134191 2.459674 2.848380 5.923283 5.032245 4.759942 4.455507 3.406882 5.419655 6.445638 5.165742 5.597525 2.699606 3.696915 2.415692 3.079291 5.837751 6.162370 5.815570 6.734575 1.094310 1.771804 1.768635 0.000000 0.5254770 0.3478414 0.2988871 1 -744.113870923 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 9.33D+01 3.38D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 6.50D+00 3.73D-01. 141 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 1.35D-01 6.14D-02. 141 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 1.22D-03 3.29D-03. 141 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 7.25D-06 1.94D-04. 141 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 3.29D-08 1.28D-05. 99 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 1.47D-10 6.25D-07. 13 vectors produced by pass 7 Test12= 2.38D-14 1.00D-09 XBig12= 5.71D-13 4.02D-08. 3 vectors produced by pass 8 Test12= 2.38D-14 1.00D-09 XBig12= 2.24D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 961 with 144 vectors. Isotropic polarizability for W= 0.000000 217.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.372644 -0.367383 -0.318272 -0.313913 -0.272793 0.036527 0.071663 0.112392 0.150887 0.170342 1.386236 1.486476 1.146151 1.233117 1.814974 1.115434 1.362899 1.184604 0.950077 0.983310 7.389064498747D+02 PT97288.200S 2021-04-23T14:29:59.000 -10.29171 -10.29032 -10.28739 -10.28113 -10.27906 -10.27758 -10.27546 -10.27137 -10.27134 -10.27025 -10.26966 -10.25363 -10.25055 -6.84098 -1.02431 -0.94345 -0.90193 -0.89257 -0.84083 -0.83538 -0.81086 -0.79454 -0.78120 -0.77065 -0.76433 -0.76070 -0.70677 -0.68875 -0.66990 -0.66255 -0.61871 -0.58252 -0.56878 -0.55459 -0.54845 -0.53654 -0.52957 -0.52103 -0.50980 -0.50476 -0.49719 -0.49187 -0.49132 -0.48537 -0.48024 -0.46916 -0.46371 -0.45678 -0.45522 -0.45317 -0.44881 -0.44138 -0.43878 -0.43218 -0.42892 -0.42560 -0.41533 -0.39694 -0.39333 -0.38324 -0.38064 -0.37264 -0.36738 -0.31827 -0.31391 -0.27279 0.03653 0.07166 0.11239 0.15089 0.17034 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216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ 1.99655 0.67725 0.74549 0.74015 0.57930 0.48999 0.20637 0.23200 0.41738 0.00273 0.00537 0.00441 0.01063 0.01176 1.99659 0.67908 0.74676 0.73992 0.56208 0.51954 0.22307 0.26787 0.41186 0.00380 0.00590 0.00338 0.01108 0.01206 1.99701 0.67455 0.77321 0.72736 0.56470 0.54712 0.14190 0.13216 0.36587 0.00313 0.00360 0.00601 0.00806 0.00999 1.99691 0.67693 0.73467 0.70336 0.58405 0.45104 0.16772 0.12423 0.34671 0.00467 0.00853 0.00802 0.02067 0.01686 1.99664 0.67823 0.73982 0.74262 0.58445 0.49280 0.21112 0.22350 0.40689 0.00381 0.00517 0.00368 0.01001 0.01114 1.99654 0.67966 0.73181 0.75489 0.57126 0.50437 0.28267 0.17867 0.41316 0.00303 0.00335 0.00680 0.01248 0.00976 0.53293 0.32923 0.00307 0.00589 0.00307 0.53352 0.34242 0.00350 0.00607 0.00255 0.53193 0.34010 0.00325 0.00662 0.00280 0.53303 0.32583 0.00719 0.00189 0.00292 1.99663 0.55936 0.62002 0.29944 0.45993 0.34194 0.13776 0.10175 0.10971 0.00967 0.01365 0.00782 0.01205 0.00931 1.99683 0.64575 0.70825 0.69701 0.72070 0.62585 0.36979 0.35045 0.35651 0.00183 0.00604 0.00644 0.00052 0.00731 0.52328 0.34764 0.00440 0.00369 0.00446 0.51477 0.34598 0.00453 0.00451 0.00356 0.51768 0.35347 0.00403 0.00459 0.00360 1.99664 0.64263 0.70896 0.70633 0.70805 0.63748 0.36001 0.38546 0.35452 0.00664 0.00285 0.00377 0.00698 0.00162 0.51309 0.34058 0.00283 0.00634 0.00338 0.52005 0.34770 0.00656 0.00298 0.00241 0.52010 0.34324 0.00301 0.00267 0.00624 1.99744 0.65256 0.69005 0.69070 0.62634 0.50081 0.21416 0.21775 0.18943 0.01414 0.01156 0.01351 0.00793 0.01523 1.99751 0.65285 0.67956 0.67193 0.65749 0.49863 0.21665 0.20988 0.19358 0.00796 0.01508 0.01736 0.00800 0.01433 1.99696 0.65238 0.70005 0.69975 0.69477 0.56838 0.27945 0.27798 0.28270 0.00634 0.00693 0.00913 0.00380 0.01114 1.99696 0.65243 0.68994 0.70254 0.70202 0.56770 0.28844 0.28870 0.26540 0.00571 0.00707 0.01082 0.00351 0.01029 1.99689 0.64748 0.70642 0.69956 0.69331 0.57890 0.32739 0.28457 0.26528 0.00712 0.00720 0.00944 0.00246 0.01198 0.53085 0.35368 0.00270 0.00316 0.00538 0.52870 0.35164 0.00478 0.00410 0.00252 0.53054 0.35214 0.00272 0.00418 0.00433 0.52924 0.35227 0.00495 0.00387 0.00250 0.53070 0.34031 0.00479 0.00345 0.00296 0.52972 0.35348 0.00470 0.00426 0.00247 1.99732 0.74044 0.95598 0.78528 0.77409 0.84867 0.58608 0.40814 0.38823 0.00673 0.00660 0.01042 0.00411 0.00717 1.99657 0.65109 0.70459 0.70378 0.70042 0.59451 0.31616 0.31752 0.32502 0.00291 0.00764 0.00838 0.00218 0.00929 0.52628 0.35062 0.00313 0.00318 0.00507 0.52810 0.35216 0.00320 0.00475 0.00394 0.52443 0.34712 0.00473 0.00393 0.00290 1.99659 0.65128 0.69424 0.70506 0.70919 0.59576 0.29839 0.31836 0.34145 0.00580 0.00371 0.00790 0.00560 0.00750 0.52802 0.35214 0.00237 0.00533 0.00426 0.52589 0.35037 0.00251 0.00283 0.00605 0.52704 0.34934 0.00503 0.00369 0.00301 1.99669 0.65291 0.70157 0.70695 0.70024 0.60332 0.32386 0.31669 0.31749 0.00226 0.00818 0.00953 0.00125 0.00989 0.52463 0.33316 0.00412 0.00400 0.00344 0.52773 0.35091 0.00462 0.00384 0.00316 0.52633 0.34412 0.00328 0.00387 0.00421 1.99669 0.65217 0.71404 0.70177 0.69570 0.59794 0.35641 0.29587 0.30927 0.00734 0.00285 0.00739 0.00245 0.01080 0.52573 0.33968 0.00528 0.00418 0.00225 0.52494 0.34029 0.00532 0.00353 0.00278 0.52645 0.34768 0.00254 0.00294 0.00586 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 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H -0.119380 -0.182975 0.045335 0.155628 -0.109880 -0.148440 0.125805 0.111939 0.115298 0.129142 0.320966 -0.493290 0.116531 0.126659 0.116629 -0.521955 0.133777 0.120307 0.124730 0.158382 0.159208 -0.189789 -0.191539 -0.237997 0.104220 0.108267 0.106087 0.107171 0.117794 0.105372 -0.519286 -0.340062 0.111732 0.107852 0.116888 -0.340831 0.107883 0.112351 0.111895 -0.350838 0.130640 0.109746 0.118191 -0.350714 0.122877 0.123140 0.114536 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 24 31 32 36 40 44 C C C C C C B C C C C C C C N C C C C 0.006425 -0.071036 0.045335 0.155628 0.005418 -0.019298 0.320966 -0.133472 -0.143141 0.158382 0.159208 0.022697 0.021719 -0.014830 -0.519286 -0.003590 -0.008703 0.007738 0.009840 0.00000 231.322 3.497 242.182 -11.718 -20.030 179.723 228.550 -1.037 228.557 -13.375 -12.378 178.555 -5.0464 -0.0005 0.0005 0.0006 7.0652 7.8015 44.9695 59.1746 79.5415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8617 59.1585 79.5343 94.3710 105.1784 126.1002 142.2161 146.0158 153.4353 184.6375 218.0973 231.4223 242.6863 270.0005 290.7253 296.8354 302.2443 321.1115 335.4490 341.2260 357.3033 378.4017 392.3422 407.2719 419.7398 427.8073 453.4597 471.8928 491.0550 496.5097 530.9876 542.9689 584.4575 586.8035 610.7253 664.4626 696.7308 724.4301 769.8176 784.1762 796.9752 825.2079 835.5934 858.4160 881.5187 892.2463 913.4455 927.8591 933.7732 934.7366 937.6188 961.0020 977.1625 990.7412 997.4609 1016.8499 1020.6719 1025.8377 1042.1801 1075.4710 1077.9664 1091.5192 1097.3454 1113.6982 1128.3333 1158.6921 1185.3386 1198.1201 1220.6892 1235.1916 1246.0362 1256.4913 1263.9499 1271.4780 1298.7880 1303.0300 1325.4284 1336.0568 1341.4024 1345.4151 1354.9824 1385.8240 1405.4879 1406.7149 1411.3875 1421.3336 1431.1738 1440.9841 1465.2903 1469.4174 1479.3562 1486.6560 1489.6562 1492.3457 1493.3331 1497.5388 1504.7035 1506.5668 1511.3691 1515.1634 1519.7519 1527.7843 1535.0874 1538.5524 1543.6914 1648.7138 1677.0329 3033.9764 3046.7993 3057.5663 3065.5192 3069.5046 3070.0539 3075.1382 3076.5313 3083.9488 3101.9036 3107.4259 3111.3636 3112.6997 3122.4548 3144.8002 3151.3713 3152.0134 3152.4153 3159.0632 3167.2781 3181.0032 3185.4798 3197.7346 3207.1754 3210.8280 3221.7918 3228.5036 3258.3015 2.3162 2.3537 3.5691 2.3826 1.7392 2.4440 1.3554 1.4461 2.3806 1.5563 3.2349 3.2450 1.1880 1.8969 2.3250 2.3806 2.0466 2.2193 2.4939 1.9674 1.6075 2.0867 1.7051 2.3086 2.4195 2.1727 2.2139 3.2284 2.4015 3.1020 2.7634 2.9807 3.0082 2.7957 3.4800 4.8258 2.1035 1.7672 3.5768 1.3298 2.4105 2.5122 1.4282 1.9317 1.5471 2.1838 1.4060 1.9919 1.5966 1.7643 1.6470 2.8203 1.7606 1.3915 1.6464 1.2998 1.4851 1.2714 2.9880 1.8124 2.3237 1.5836 2.0144 1.4491 2.1920 2.0786 2.1801 1.1086 2.4502 2.9591 2.1521 2.5370 1.9766 2.5345 1.7756 1.8499 4.1198 2.3593 1.4698 1.4087 1.4795 1.4754 1.5967 1.3691 1.4394 1.3577 1.2321 1.2378 1.0525 1.0665 1.0940 1.1095 1.8237 1.0519 1.1109 1.1094 1.0601 1.0576 1.0744 1.0648 1.0793 1.0618 1.1497 1.6456 1.2744 5.9233 5.8022 1.0455 1.0459 1.0604 1.0597 1.0624 1.0381 1.0394 1.0404 1.0457 1.0950 1.0998 1.0877 1.1039 1.1044 1.1004 1.1022 1.1017 1.1003 1.0955 1.1027 1.1013 1.1005 1.0869 1.0958 1.0902 1.0915 1.0972 1.0920 0.0027 0.0049 0.0133 0.0125 0.0113 0.0229 0.0162 0.0182 0.0330 0.0313 0.0907 0.1024 0.0412 0.0815 0.1158 0.1236 0.1102 0.1348 0.1653 0.1350 0.1209 0.1760 0.1546 0.2256 0.2511 0.2343 0.2682 0.4236 0.3412 0.4506 0.4591 0.5177 0.6054 0.5672 0.7648 1.2553 0.6016 0.5464 1.2489 0.4818 0.9021 1.0079 0.5875 0.8387 0.7083 1.0243 0.6912 1.0104 0.8202 0.9083 0.8531 1.5346 0.9905 0.8047 0.9651 0.7918 0.9115 0.7883 1.9121 1.2351 1.5909 1.1116 1.4291 1.0590 1.6443 1.6442 1.8047 0.9376 2.1511 2.6600 1.9687 2.3599 1.8605 2.4141 1.7647 1.8506 4.2642 2.4813 1.5582 1.5024 1.6004 1.6694 1.8583 1.5963 1.6893 1.6160 1.4869 1.5144 1.3315 1.3568 1.4106 1.4448 2.3843 1.3803 1.4596 1.4659 1.4142 1.4143 1.4459 1.4403 1.4687 1.4603 1.5962 2.2951 1.7892 9.4865 9.6145 5.6701 5.7203 5.8405 5.8674 5.8978 5.7649 5.7910 5.8020 5.8599 6.2078 6.2570 6.2040 6.3016 6.3440 6.4121 6.4494 6.4488 6.4426 6.4415 6.5173 6.5660 6.5796 6.5479 6.6408 6.6217 6.6752 6.7381 6.8308 0.2966 0.1975 0.5343 0.1470 0.7523 0.3866 0.5070 0.6978 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AuxInfo=1/0/N:32,40,36,44,12,16,1,6,24,2,5,23,22,3,4,21,20,11,31/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s32;s32;s32;s20;s36;s36;s36;s21;s40;s40;s40;s20;s44;s44;s44;/rC:-.6371,.9772,.871;.7133,.9659,.5427;1.392,2.1144,.1;.6654,3.3245,.0298;-.6778,3.341,.4284;-1.3326,2.1799,.8258;-1.1337,.0639,1.1839;1.2599,.0298,.6253;-1.2187,4.2794,.431;-2.3791,2.2218,1.1131;2.9337,1.9682,-.2063;3.7225,2.6302,-1.4013;3.1261,3.1602,-2.1404;4.4406,3.3496,-.9839;4.3356,1.87,-1.9035;3.7719,.9941,.7238;3.7102,-.0142,.2856;4.8373,1.2456,.7482;3.3966,.915,1.7484;.8054,5.1243,-1.6812;1.925,5.3781,.6269;1.9359,5.9884,-2.2724;2.9792,6.2871,-.0336;2.4756,7.0089,-1.2772;1.5651,6.486,-3.1756;2.7546,5.3265,-2.5792;3.341,7.0038,.7126;3.8325,5.6597,-.3203;3.292,7.5813,-1.7304;1.6996,7.7376,-1.0138;1.3183,4.5168,-.4219;.9022,6.2235,1.4203;1.3962,6.7052,2.2706;.4466,7.0122,.821;.1043,5.5887,1.8159;-.475,5.9902,-1.5722;-.3569,6.8621,-.9295;-.7409,6.3556,-2.5699;-1.3245,5.4097,-1.208;2.6654,4.5142,1.6604;1.9879,3.8706,2.2266;3.4275,3.8875,1.1879;3.1784,5.1718,2.3685;.4796,4.0065,-2.6858;1.3108,3.3089,-2.7986;-.4003,3.434,-2.3814;.2695,4.4528,-3.6627; Gaussian 16 GINC-IRENE3697 ZOUBRITL TMP_Me ES64L-G16RevC.01 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999993 AuxInfo=1/0/N:32,40,36,44,12,16,1,6,24,2,5,23,22,3,4,21,20,11,31/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s32;s32;s32;s20;s36;s36;s36;s21;s40;s40;s40;s20;s44;s44;s44;/rC:-.6371,.9772,.871;.7133,.9659,.5427;1.392,2.1144,.1;.6654,3.3245,.0298;-.6778,3.341,.4284;-1.3326,2.1799,.8258;-1.1337,.0639,1.1839;1.2599,.0298,.6253;-1.2187,4.2794,.431;-2.3791,2.2218,1.1131;2.9337,1.9682,-.2063;3.7225,2.6302,-1.4013;3.1261,3.1602,-2.1404;4.4406,3.3496,-.9839;4.3356,1.87,-1.9035;3.7719,.9941,.7238;3.7102,-.0142,.2856;4.8373,1.2456,.7482;3.3966,.915,1.7484;.8054,5.1243,-1.6812;1.925,5.3781,.6269;1.9359,5.9884,-2.2724;2.9792,6.2871,-.0336;2.4756,7.0089,-1.2772;1.5651,6.486,-3.1756;2.7546,5.3265,-2.5792;3.341,7.0038,.7126;3.8325,5.6597,-.3203;3.292,7.5813,-1.7304;1.6996,7.7376,-1.0138;1.3183,4.5168,-.4219;.9022,6.2235,1.4203;1.3962,6.7052,2.2706;.4466,7.0122,.821;.1043,5.5887,1.8159;-.475,5.9902,-1.5722;-.3569,6.8621,-.9295;-.7409,6.3556,-2.5699;-1.3245,5.4097,-1.208;2.6654,4.5142,1.6604;1.9879,3.8706,2.2266;3.4275,3.8875,1.1879;3.1784,5.1718,2.3685;.4796,4.0065,-2.6858;1.3108,3.3089,-2.7986;-.4003,3.434,-2.3814;.2695,4.4528,-3.6627; NProcShared=64 Mem=60GB OldChk=TMP_Me_DZ.chk Chk=TMP_Me.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 TMP_Me Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TMP_Me.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00114 0.00139 0.00215 0.00330 0.00464 0.00510 0.00647 0.00756 0.01216 0.01408 0.01663 0.01747 0.01828 0.02095 0.02255 0.02280 0.02386 0.02541 0.02651 0.02733 0.02845 0.03095 0.03926 0.03948 0.04051 0.04057 0.04150 0.04447 0.04504 0.04552 0.04582 0.04640 0.04693 0.04749 0.04843 0.04873 0.05146 0.05361 0.05394 0.05631 0.05824 0.06294 0.06429 0.06674 0.07112 0.07540 0.07652 0.08031 0.08630 0.09136 0.10091 0.10554 0.10768 0.10992 0.11116 0.11145 0.11444 0.11574 0.11855 0.11952 0.12123 0.12395 0.12443 0.12593 0.12882 0.13714 0.13910 0.14074 0.14221 0.14246 0.15045 0.15437 0.15650 0.15886 0.16660 0.16727 0.17038 0.18548 0.19230 0.19288 0.19540 0.19708 0.22581 0.23185 0.24264 0.24995 0.26031 0.26349 0.26663 0.26709 0.27765 0.27933 0.28061 0.28751 0.29496 0.29850 0.30013 0.33279 0.33501 0.33610 0.33641 0.33662 0.33907 0.33982 0.34049 0.34211 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0.00009 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 0.00007 0.00007 0.00008 0.00007 0.00007 0.00008 0.00006 0.00006 0.00007 0.00011 0.00012 0.00011 0.00010 0.00012 0.00010 0.00011 0.00013 0.00011 -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 2.62244 2.62341 2.04932 2.65324 2.05188 2.66517 2.98347 2.64328 2.70489 2.62395 2.04381 2.05001 2.97344 2.99029 2.05254 2.07508 2.07447 2.08015 2.06747 2.06571 2.90843 2.81439 2.92621 2.90336 2.90832 2.80885 2.91993 2.90138 2.87735 2.06860 2.06993 2.87601 2.06918 2.07122 2.06751 2.06996 2.06739 2.05777 2.06477 2.05633 2.06797 2.06029 2.06304 2.06499 2.06568 2.05931 2.06383 2.06603 2.07803 2.10088 2.10391 2.13625 2.06811 2.07881 2.05802 2.04533 2.17830 2.08077 2.08850 2.11374 2.12161 2.08306 2.07852 2.08942 2.10200 2.09166 2.20842 2.04608 2.02693 2.03332 1.88920 1.91089 1.87353 1.91037 1.83591 1.87097 1.96912 1.99639 1.84851 1.86110 1.90814 1.87617 1.89651 1.88805 2.04021 1.90633 1.85206 1.89492 1.92702 1.86602 1.99262 1.92285 1.85631 1.96669 1.89810 1.89257 1.93196 1.89971 1.87207 1.98618 1.89517 1.88241 1.93296 1.89221 1.87086 1.91128 1.92062 1.92992 1.91578 1.93177 1.85387 2.03627 2.03468 2.09437 1.91563 1.97095 1.93124 1.87345 1.87874 1.89069 1.98088 1.89736 1.94956 1.87291 1.89061 1.86770 1.96085 1.94735 1.89895 1.89596 1.88534 1.87235 1.95220 1.94968 1.90308 1.88308 1.89064 1.88304 -0.05739 3.09024 3.11298 -0.02258 0.02538 -3.10051 3.13814 0.01225 0.02912 3.11400 -3.11854 -0.03367 0.03005 -3.13118 -3.05009 0.07186 2.43409 -0.64113 -0.76855 2.43941 -0.06184 3.07762 3.09969 -0.04404 2.03106 -1.61194 -1.13055 1.50963 0.03385 -3.12335 -3.10562 0.02037 -0.10041 2.01152 -2.27921 2.97545 -1.19580 0.79666 1.52426 -2.73073 -0.53503 -1.55795 0.47025 2.66595 -0.94206 -3.09087 1.16202 1.28113 -0.86767 -2.89797 -2.99863 1.13575 -0.89455 -2.74745 0.91354 1.39914 -1.22306 -0.70277 2.95821 -1.05247 1.03016 3.08713 1.07355 -3.12701 -1.07004 -3.07923 -0.99660 1.06037 1.15257 -3.01771 -0.93808 -0.88457 1.22833 -2.97523 -3.09815 -0.98525 1.09438 0.86223 3.02360 -1.23772 -1.33451 0.82685 2.84873 2.93641 -1.18541 0.83646 2.78660 -0.87393 -1.33860 1.28405 0.74858 -2.91195 -1.15696 0.93258 3.05528 2.98565 -1.20800 0.91470 0.86140 2.95093 -1.20955 3.08881 -1.06026 1.00210 -1.13842 0.99570 3.05806 1.02968 -3.11939 -1.05703 1.00603 3.11336 -1.12718 3.13583 -1.04002 1.00262 -1.09395 1.01338 3.05602 -0.96368 -3.07394 1.16843 -3.10443 1.06849 -0.97233 1.13075 -0.97951 -3.02033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000803 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.344847e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 32 32 32 36 36 36 40 40 40 44 44 44 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 36 44 23 31 32 40 24 25 26 24 27 28 29 30 33 34 35 37 38 39 41 42 43 45 46 47 1.3877 1.3883 1.0845 1.404 1.0858 1.4103 1.5788 1.3988 1.4314 1.3885 1.0815 1.0848 1.5735 1.5824 1.0862 1.0981 1.0978 1.1008 1.0941 1.0931 1.5391 1.4893 1.5485 1.5364 1.539 1.4864 1.5452 1.5353 1.5226 1.0947 1.0954 1.5219 1.095 1.096 1.0941 1.0954 1.094 1.0889 1.0926 1.0882 1.0943 1.0903 1.0917 1.0927 1.0931 1.0897 1.0921 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 36 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 21 21 21 33 33 34 20 20 20 37 37 38 21 21 21 41 41 42 20 20 20 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 36 44 36 44 44 31 32 40 32 40 40 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 119.0621 120.3717 120.5454 122.3985 118.4939 119.1068 117.9153 117.1884 124.8081 119.2198 119.6624 121.108 121.559 119.3501 119.0907 119.7149 120.4358 119.8432 126.5331 117.2323 116.1343 116.4996 108.2434 109.4856 107.3451 109.4576 105.1895 107.1985 112.8217 114.3856 105.9107 106.6335 109.3286 107.4966 108.6623 108.1775 116.8952 109.2245 106.1153 108.5711 110.4105 106.9154 114.1684 110.171 106.3589 112.6831 108.7528 108.4366 110.6932 108.8451 107.2614 113.7992 108.585 107.8546 110.7504 108.4158 107.1927 109.5082 110.0432 110.5765 109.7664 110.6823 106.2188 116.6696 116.5776 119.9987 109.7574 112.9271 110.6518 107.3406 107.6444 108.3286 113.4961 108.7109 111.7013 107.3099 108.324 107.0114 112.3479 111.5749 108.8018 108.6302 108.0222 107.278 111.8529 111.7083 109.0383 107.8924 108.3258 107.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 36 36 36 44 44 44 22 22 36 36 44 44 22 22 22 31 31 31 44 44 44 22 22 22 31 31 31 36 36 36 31 31 31 32 32 32 40 40 40 23 23 32 32 40 40 23 23 23 31 31 31 40 40 40 23 23 23 31 31 31 32 32 32 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 44 44 44 44 44 44 44 44 44 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 40 40 40 40 40 40 40 40 40 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 37 38 39 37 38 39 37 38 39 45 46 47 45 46 47 45 46 47 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 33 34 35 33 34 35 33 34 35 41 42 43 41 42 43 41 42 43 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 -3.289 177.0561 178.3604 -1.2945 1.4539 -177.6458 179.8016 0.7019 1.6693 178.4191 -178.6778 -1.928 1.7217 -179.4055 -174.7569 4.116 139.4734 -36.7239 -44.0247 139.7779 -3.5435 176.3328 177.6005 -2.5232 116.3726 -92.3574 -64.7763 86.4936 1.94 -178.9549 -177.9366 1.1685 -5.7441 115.26 -130.5809 170.4898 -68.5062 45.653 87.3438 -156.4507 -30.6457 -89.2533 26.9522 152.7572 -53.9753 -177.0929 66.5797 73.4044 -49.7132 -166.0406 -171.8076 65.0748 -51.2526 -157.4204 52.3408 80.1613 -70.0775 -40.2692 169.492 -60.3072 59.0192 176.8745 61.5048 -179.1688 -61.3135 -176.4319 -57.1054 60.7499 66.0355 -172.9038 -53.7499 -50.6844 70.3763 -170.4698 -177.5129 -56.4523 62.7016 49.4031 173.2396 -70.9154 -76.4607 47.3758 163.2208 168.2447 -67.9188 47.9262 159.6625 -50.0724 -76.6944 73.5707 42.8919 -166.8429 -66.2929 53.4285 175.0501 171.061 -69.2175 52.4041 49.3508 169.0722 -69.3061 176.9698 -60.7552 57.41 -65.2324 57.0426 175.2077 58.9899 -178.7351 -60.57 57.6413 178.3827 -64.5826 179.6699 -59.5887 57.446 -62.6792 58.0622 175.0969 -55.2155 -176.1248 66.9451 -177.8713 61.2194 -55.7107 64.7867 -56.1226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 47 47 47 1.00e+00 60 F 0.000000 1.389817 0.000000 2.450519 1.405578 0.000000 2.813113 2.414125 1.413185 0.000000 2.405171 2.754828 2.428240 1.401164 0.000000 1.390082 2.395799 2.820398 2.436274 1.390920 0.000000 1.085623 2.153218 3.429094 3.898659 3.393728 2.155268 0.000000 2.134583 1.087141 2.153869 3.400420 3.841502 3.374056 2.458146 0.000000 3.381741 3.837195 3.407665 2.149976 1.083133 2.139283 4.282982 4.923401 0.000000 2.154566 3.386102 3.906293 3.414391 2.148412 1.086010 2.492444 4.276081 2.458755 0.000000 3.859122 2.548580 1.578558 2.653364 3.915346 4.394428 4.701301 2.692661 4.794734 5.479989 0.000000 5.186704 3.950178 2.819751 3.446164 4.818260 5.542267 6.070567 4.115069 5.521962 6.611985 1.577538 0.000000 5.291098 4.223163 3.019916 3.285085 4.593579 5.444175 6.227660 4.575083 5.171194 6.463186 2.280084 1.087605 0.000000 5.903546 4.680257 3.463274 3.909025 5.309664 6.162213 6.824065 4.871112 5.907064 7.223383 2.187215 1.098823 1.761030 0.000000 5.763877 4.463349 3.569049 4.395852 5.721494 6.298665 6.535035 4.386435 6.488802 7.369546 2.203522 1.098199 1.784321 1.745299 0.000000 4.411501 3.064085 2.703391 3.944981 5.039339 5.241456 5.014206 2.692597 5.982030 6.284396 1.586382 2.682429 3.648687 2.985275 2.826227 0.000000 4.497194 3.163559 3.152736 4.525854 5.525606 5.525961 4.927150 2.474177 6.538351 6.539432 2.185167 3.136705 4.037817 3.668866 2.955234 1.101163 0.000000 5.482348 4.138560 3.611818 4.716243 5.908403 6.240752 6.102405 3.780395 6.780807 7.291260 2.248802 2.789333 3.864992 2.754011 2.770028 1.094933 1.752544 0.000000 4.128475 2.942167 2.859113 4.027293 4.922265 4.981668 4.643999 2.571083 5.861387 5.955678 2.268122 3.601234 4.498568 3.805656 3.889707 1.093998 1.761040 1.784740 0.000000 5.078717 4.716609 3.546282 2.487294 3.135417 4.418775 6.129970 5.610775 3.045013 5.135553 4.082404 3.848158 3.074747 4.104894 4.806495 5.625205 6.221819 6.099404 6.016251 0.000000 5.098236 4.576334 3.348661 2.482122 3.311217 4.569490 6.156834 5.389537 3.335937 5.359483 3.652301 3.859495 3.744296 3.610771 4.951874 4.758139 5.690407 5.057064 4.831488 2.577857 0.000000 6.450853 5.885961 4.575102 3.743116 4.597259 5.897990 7.514501 6.660233 4.492241 6.653423 4.628876 3.902332 3.071252 3.859627 4.780817 6.106648 6.761894 6.327431 6.636289 1.540820 2.962865 0.000000 6.487751 5.812158 4.466340 3.759685 4.718797 6.016589 7.558186 6.522585 4.676445 6.822980 4.322593 3.974381 3.773233 3.415736 4.984686 5.405325 6.351585 5.429577 5.675365 2.965108 1.540750 2.487911 0.000000 7.119354 6.552491 5.198714 4.308184 5.129044 6.499555 8.204680 7.335221 4.900617 7.224831 5.173530 4.554445 3.997566 4.163803 5.500945 6.470076 7.300048 6.549448 6.865753 2.550384 2.566757 1.524185 1.523486 0.000000 7.181365 6.709888 5.465363 4.591252 5.283086 6.553635 8.217784 7.498204 5.062207 7.220332 5.576813 4.761299 3.816988 4.786340 5.531921 7.087795 7.670406 7.318878 7.657498 2.159762 3.976971 1.095881 3.451285 2.169456 0.000000 6.505689 5.738245 4.399085 3.896127 4.976883 6.180608 7.548139 6.368534 5.093545 7.044634 4.115962 3.097476 2.241301 3.048857 3.860573 5.542067 6.135467 5.662434 6.213052 2.155574 3.312080 1.096559 2.729984 2.145534 1.764971 0.000000 7.222909 6.587093 5.299068 4.600348 5.445025 6.717566 8.270867 7.278450 5.319097 7.466440 5.134968 4.872634 4.791561 4.176159 5.847189 6.025123 7.040686 5.949547 6.176594 3.961318 2.157610 3.451895 1.096122 2.169833 4.305847 3.740712 0.000000 6.581911 5.701300 4.324480 3.950504 5.126374 6.332479 7.631359 6.261601 5.289985 7.242731 3.801018 3.218412 3.171597 2.479177 4.137799 4.781287 5.707411 4.651330 5.194360 3.361845 2.148240 2.741538 1.097245 2.139470 3.738616 2.524984 1.764990 0.000000 8.112859 7.455118 6.070110 5.302622 6.196768 7.556148 9.197278 8.167204 5.993340 8.304848 5.827323 4.980595 4.443097 4.447802 5.808429 7.045811 7.869568 6.976500 7.520120 3.496006 3.504177 2.161015 2.156746 1.095189 2.504117 2.468405 2.510759 2.443996 0.000000 7.396963 7.017866 5.740624 4.651268 5.202130 6.592847 8.470061 7.892389 4.750018 7.182127 5.954899 5.507035 4.925057 5.173779 6.493759 7.265534 8.113035 7.422645 7.553665 2.841462 2.882673 2.167810 2.168438 1.096629 2.501560 3.062099 2.492641 3.057490 1.753221 0.000000 4.245467 3.728967 2.459519 1.432505 2.467805 3.747669 5.330946 4.607974 2.686991 4.614533 3.025130 3.209169 2.839327 3.380365 4.278440 4.443232 5.172251 4.945041 4.690731 1.489298 1.486587 2.443645 2.458301 2.877751 3.394370 2.715230 3.400531 2.763626 3.872783 3.296810 0.000000 5.494981 5.333686 4.343710 3.224018 3.433584 4.658178 6.491624 6.254770 3.042488 5.184113 4.988023 5.369111 5.196926 5.153595 6.464448 6.005558 6.934085 6.380925 5.874565 3.291958 1.546048 3.841857 2.536139 3.220099 4.650903 4.497971 2.656598 3.454589 4.181082 2.975426 2.545505 0.000000 6.237203 6.032518 5.078068 4.121257 4.360404 5.478320 7.189403 6.876524 4.013269 5.974381 5.562190 5.958185 5.917440 5.578523 7.031529 6.375959 7.378697 6.630693 6.148290 4.297050 2.177697 4.630719 2.826703 3.720760 5.453209 5.221681 2.509751 3.706927 4.513223 3.456158 3.470495 1.094966 0.000000 6.131688 6.058528 5.039998 3.777984 3.859560 5.149391 7.134909 7.032310 3.223881 5.569328 5.716869 5.905226 5.548597 5.711728 6.999237 6.876349 7.765822 7.248246 6.836592 3.154923 2.212131 3.582597 2.769545 2.918790 4.183360 4.441754 2.896481 3.820507 3.863896 2.337223 2.920841 1.090329 1.759923 0.000000 4.765300 4.833423 4.083270 2.937992 2.754836 3.829464 5.696916 5.801220 2.320058 4.242293 5.020206 5.674001 5.539033 5.626332 6.750291 5.979462 6.836429 6.511806 5.717315 3.596790 2.184718 4.497626 3.489089 4.148186 5.277718 5.139004 3.700841 4.297410 5.167967 3.894854 2.762301 1.093690 1.766997 1.770134 0.000000 5.579022 5.579238 4.615546 3.312531 3.325952 4.582980 6.568876 6.585208 2.737248 5.003701 5.446202 5.379369 4.615118 5.610844 6.342529 6.947570 7.551190 7.491064 7.195397 1.549535 3.312240 2.510531 3.793033 3.135476 2.641731 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4.014674 3.026666 3.025117 4.078829 2.189527 4.314202 2.729664 4.089716 5.409373 4.088345 3.153515 2.361998 4.709388 4.759848 2.726937 3.447868 3.638348 4.334034 3.785737 5.221972 5.258585 6.130870 5.535230 1.093946 1.775233 0.000000 5.864744 5.205755 4.205384 3.898472 4.688999 5.628601 6.788828 5.758463 4.887264 6.415972 4.117361 4.579002 4.937571 4.018972 5.521880 4.528798 5.613883 4.559835 4.307304 4.694025 2.155662 4.873289 2.655945 4.142489 5.921805 4.968233 2.474850 2.809873 4.755982 4.495620 3.416948 2.680760 2.353179 3.639383 3.151124 5.435717 5.121773 6.414857 5.755389 1.094137 1.769372 1.762141 0.000000 4.803630 4.441043 3.488983 2.806096 3.388358 4.353352 5.755106 5.233218 3.559896 5.078295 4.040453 3.749745 2.831532 4.360890 4.477219 5.616015 5.952546 6.197167 6.142388 1.537848 3.865865 2.493938 4.299219 3.870769 2.750677 2.632389 5.359196 4.423892 4.647739 4.266709 2.467653 4.685527 5.717426 4.618736 4.786405 2.467051 3.455220 2.649723 2.721732 4.891338 5.140517 4.869316 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0.00749 0.00809 1.10428 0.88479 0.21962 0.21427 0.21235 0.73596 0.51541 0.50825 0.50197 0.48790 0.35760 0.27558 0.31791 0.11716 -0.01842 -0.03284 0.00494 0.01038 0.00426 0.01066 0.00366 0.01548 0.27325 0.47452 0.07346 0.03238 0.01000 0.00822 0.00477 0.27224 0.47247 0.03844 0.00418 0.01000 0.00696 0.00564 0.27219 0.47945 0.04789 -0.01330 0.00530 0.00589 0.01095 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 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H -0.468271 -0.097916 0.223684 0.184757 0.066753 -0.740108 0.216752 0.223248 0.169017 0.241650 -0.143061 -0.580945 0.175995 0.182958 0.175524 -0.658797 0.164608 0.162497 0.187723 -0.466973 -0.619612 -0.024319 0.025269 -0.711307 0.183249 0.122500 0.193839 0.118548 0.242502 0.137383 0.700030 -0.431765 0.188621 0.132977 0.161035 -0.380305 0.114506 0.187876 0.154993 -0.382085 0.216419 0.195424 0.201224 -0.451195 0.123401 0.190067 0.191628 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.380364 -0.373902 -0.326356 -0.321875 -0.280650 0.025316 0.038537 0.046399 0.047398 0.049185 1.402923 1.503027 1.150224 1.239590 1.834311 1.052873 0.149538 0.134907 0.138457 0.399501 7.406539695673D+02 -0.1792 0.8011 0.1224 0.8300 -117.7266 -109.3096 -121.6136 1.3136 -0.6408 -0.5433 -1.5100 6.9070 -5.3970 1.3136 -0.6408 -0.5433 -509.1884 -1341.5514 83.1650 -150.3285 -460.5676 34.9734 -170.4988 -468.1795 25.4360 5.3735 -3362.2237 -13755.2469 -1484.3762 -2005.7608 131.7723 -1880.7984 610.3077 153.4305 616.8418 -2863.6469 -821.5629 -2566.4271 250.1697 75.0423 -668.4939 0 -744.2648541 6.817E-9 8.436E-7 -1.1226501,5.1351672,-4.0125171,0.9766116,-0.4763949,-0.4039265 C01 [X(C17H28B1N1)] -0.0705193 0.3151769 0.0481702 -0.000001490 0.000000122 -0.000000429 -0.000000240 -0.000000248 -0.000000360 0.000001053 -0.000001334 0.000000179 -0.000000028 0.000000648 -0.000000094 -0.000000553 0.000001117 -0.000000845 -0.000001419 -0.000000540 -0.000000558 -0.000001185 -0.000000159 -0.000000661 -0.000000670 -0.000000577 -0.000000901 -0.000001683 -0.000000512 -0.000002286 -0.000001153 0.000000509 -0.000001204 -0.000002334 -0.000001636 0.000000488 0.000000640 0.000001421 0.000002366 0.000001151 -0.000001413 -0.000000630 0.000000763 -0.000000203 0.000000671 0.000000433 -0.000000998 0.000000331 0.000000030 -0.000001927 -0.000000184 -0.000001235 0.000000375 0.000001327 -0.000000370 0.000000442 0.000001524 -0.000000636 0.000000253 0.000001755 0.000000904 0.000000055 0.000000317 -0.000000695 -0.000000417 0.000000129 0.000000874 -0.000000014 0.000000135 0.000000075 -0.000000034 0.000000382 0.000000747 -0.000000192 0.000000258 0.000001140 0.000000176 -0.000000546 0.000001396 -0.000000634 0.000000157 0.000000170 0.000000187 0.000000895 0.000000492 -0.000000612 0.000000833 0.000001246 0.000000082 0.000000356 0.000000047 0.000000271 0.000000109 -0.000000304 0.000001256 -0.000000534 0.000000013 0.000000329 -0.000000255 -0.000000598 0.000000354 0.000000220 -0.000000169 0.000000652 -0.000000834 0.000000078 0.000001113 0.000000432 0.000000649 -0.000000072 -0.000001120 0.000000628 0.000000633 -0.000000578 0.000000902 0.000000320 -0.000001171 -0.000000035 0.000000074 -0.000000851 -0.000001176 -0.000000551 0.000000228 -0.000000911 -0.000000160 0.000000302 0.000000447 0.000002115 0.000001431 -0.000000743 0.000000191 0.000000993 0.000000783 0.000000106 -0.000000401 0.000001450 -0.000000468 0.000000005 0.000000380 -0.000000171 -0.000000528 0.000001136 0.000000073 -0.000000856 228.99959999999993 AuxInfo=1/0/N:32,40,36,44,12,16,1,6,24,2,5,23,22,3,4,21,20,11,31/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s32;s32;s32;s20;s36;s36;s36;s21;s40;s40;s40;s20;s44;s44;s44;/rC:-.6353,.9758,.8578;.7133,.9646,.5307;1.3916,2.1146,.0963;.6673,3.3229,.0297;-.6733,3.3382,.4288;-1.3284,2.1781,.8201;-1.1328,.0623,1.1644;1.2577,.0285,.61;-1.2137,4.275,.4354;-2.3734,2.2193,1.1082;2.9344,1.9709,-.2065;3.7182,2.6219,-1.4055;3.1223,3.1498,-2.1444;4.441,3.3392,-.9947;4.3254,1.8558,-1.905;3.7708,1.0121,.7343;3.7013,-.0015,.3106;4.8367,1.2578,.7509;3.3982,.9486,1.76;.8046,5.1237,-1.6787;1.9262,5.377,.6275;1.9331,5.9873,-2.2698;2.9791,6.2841,-.0337;2.4756,7.0051,-1.2757;1.5598,6.4864,-3.1696;2.7493,5.3259,-2.5799;3.3398,7.0007,.7115;3.8315,5.6569,-.319;3.2923,7.5742,-1.7298;1.7031,7.7357,-1.0125;1.3186,4.5154,-.4202;.9058,6.2247,1.4197;1.403,6.7051,2.2676;.4527,7.0128,.8202;.1074,5.5939,1.8179;-.4747,5.9889,-1.567;-.3551,6.8592,-.9249;-.74,6.3537,-2.564;-1.3232,5.4088,-1.2034;2.6653,4.5137,1.6599;1.9879,3.8688,2.223;3.4298,3.8908,1.1893;3.174,5.1714,2.3696;.4785,4.008,-2.6834;1.3091,3.3124,-2.8008;-.3993,3.4341,-2.3789;.2654,4.4564,-3.6575; Gaussian 16 GINC-IRENE3697 ZOUBRITL TMP_Me ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 228.99959999999993 AuxInfo=1/0/N:32,40,36,44,12,16,1,6,24,2,5,23,22,3,4,21,20,11,31/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s32;s32;s32;s20;s36;s36;s36;s21;s40;s40;s40;s20;s44;s44;s44;/rC:-.6353,.9758,.8578;.7133,.9646,.5307;1.3916,2.1146,.0963;.6673,3.3229,.0297;-.6733,3.3382,.4288;-1.3284,2.1781,.8201;-1.1328,.0623,1.1644;1.2577,.0285,.61;-1.2137,4.275,.4354;-2.3734,2.2193,1.1082;2.9344,1.9709,-.2065;3.7182,2.6219,-1.4055;3.1223,3.1498,-2.1444;4.441,3.3392,-.9947;4.3254,1.8558,-1.905;3.7708,1.0121,.7343;3.7013,-.0015,.3106;4.8367,1.2578,.7509;3.3981,.9486,1.76;.8046,5.1237,-1.6787;1.9262,5.377,.6276;1.9331,5.9873,-2.2698;2.9791,6.2841,-.0337;2.4756,7.0051,-1.2757;1.5598,6.4864,-3.1696;2.7493,5.3259,-2.5799;3.3398,7.0007,.7115;3.8315,5.6569,-.319;3.2923,7.5742,-1.7298;1.7031,7.7357,-1.0125;1.3186,4.5154,-.4202;.9058,6.2247,1.4197;1.403,6.7051,2.2676;.4527,7.0128,.8202;.1074,5.5939,1.8179;-.4747,5.9889,-1.567;-.3551,6.8592,-.9249;-.74,6.3537,-2.564;-1.3232,5.4088,-1.2034;2.6653,4.5137,1.6599;1.9879,3.8688,2.223;3.4298,3.8908,1.1893;3.174,5.1714,2.3696;.4785,4.008,-2.6834;1.3091,3.3124,-2.8008;-.3993,3.4341,-2.3789;.2654,4.4564,-3.6575; TMP_Me Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 32 32 32 36 36 36 40 40 40 44 44 44 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 36 44 23 31 32 40 24 25 26 24 27 28 29 30 33 34 35 37 38 39 41 42 43 45 46 47 1.3877 1.3883 1.0845 1.404 1.0858 1.4103 1.5788 1.3988 1.4314 1.3885 1.0815 1.0848 1.5735 1.5824 1.0862 1.0981 1.0978 1.1008 1.0941 1.0931 1.5391 1.4893 1.5485 1.5364 1.539 1.4864 1.5452 1.5353 1.5226 1.0947 1.0954 1.5219 1.095 1.096 1.0941 1.0954 1.094 1.0889 1.0926 1.0882 1.0943 1.0903 1.0917 1.0927 1.0931 1.0897 1.0921 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 36 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 21 21 21 33 33 34 20 20 20 37 37 38 21 21 21 41 41 42 20 20 20 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 36 44 36 44 44 31 32 40 32 40 40 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 119.0621 120.3717 120.5454 122.3985 118.4939 119.1068 117.9153 117.1884 124.8081 119.2198 119.6624 121.108 121.559 119.3501 119.0907 119.7149 120.4358 119.8432 126.5331 117.2323 116.1343 116.4996 108.2434 109.4856 107.3451 109.4576 105.1895 107.1985 112.8217 114.3856 105.9107 106.6335 109.3286 107.4966 108.6623 108.1775 116.8952 109.2245 106.1153 108.5711 110.4105 106.9154 114.1684 110.171 106.3589 112.6831 108.7528 108.4366 110.6932 108.8451 107.2614 113.7992 108.585 107.8546 110.7504 108.4158 107.1927 109.5082 110.0432 110.5765 109.7664 110.6823 106.2188 116.6696 116.5776 119.9987 109.7574 112.9271 110.6518 107.3406 107.6444 108.3286 113.4961 108.7109 111.7013 107.3099 108.324 107.0114 112.3479 111.5749 108.8018 108.6302 108.0222 107.278 111.8529 111.7083 109.0383 107.8924 108.3258 107.8902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 36 36 36 44 44 44 22 22 36 36 44 44 22 22 22 31 31 31 44 44 44 22 22 22 31 31 31 36 36 36 31 31 31 32 32 32 40 40 40 23 23 32 32 40 40 23 23 23 31 31 31 40 40 40 23 23 23 31 31 31 32 32 32 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 44 44 44 44 44 44 44 44 44 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 40 40 40 40 40 40 40 40 40 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 37 38 39 37 38 39 37 38 39 45 46 47 45 46 47 45 46 47 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 33 34 35 33 34 35 33 34 35 41 42 43 41 42 43 41 42 43 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 30 -3.289 177.0561 178.3604 -1.2945 1.4539 -177.6458 179.8016 0.7019 1.6693 178.4191 -178.6778 -1.928 1.7217 -179.4055 -174.7569 4.116 139.4734 -36.7239 -44.0247 139.7779 -3.5435 176.3328 177.6005 -2.5232 116.3726 -92.3574 -64.7763 86.4936 1.94 -178.9549 -177.9366 1.1685 -5.7441 115.26 -130.5809 170.4898 -68.5062 45.653 87.3438 -156.4507 -30.6457 -89.2533 26.9522 152.7572 -53.9753 -177.0929 66.5797 73.4044 -49.7132 -166.0406 -171.8076 65.0748 -51.2526 -157.4204 52.3408 80.1613 -70.0775 -40.2692 169.492 -60.3072 59.0192 176.8745 61.5048 -179.1688 -61.3135 -176.4319 -57.1054 60.7499 66.0355 -172.9038 -53.7499 -50.6844 70.3763 -170.4698 -177.5129 -56.4523 62.7016 49.4031 173.2396 -70.9154 -76.4607 47.3758 163.2208 168.2447 -67.9188 47.9262 159.6625 -50.0724 -76.6944 73.5707 42.8919 -166.8429 -66.2929 53.4285 175.0501 171.061 -69.2175 52.4041 49.3508 169.0722 -69.3061 176.9698 -60.7552 57.41 -65.2324 57.0426 175.2077 58.9899 -178.7351 -60.57 57.6413 178.3827 -64.5826 179.6699 -59.5887 57.446 -62.6792 58.0622 175.0969 -55.2155 -176.1248 66.9451 -177.8713 61.2194 -55.7107 64.7867 -56.1226 -173.0527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00106 0.00139 0.00206 0.00322 0.00463 0.00489 0.00619 0.00709 0.01111 0.01389 0.01596 0.01737 0.01804 0.02063 0.02208 0.02268 0.02360 0.02509 0.02626 0.02698 0.02865 0.03057 0.03848 0.03881 0.03958 0.03988 0.04026 0.04350 0.04405 0.04440 0.04494 0.04556 0.04597 0.04634 0.04736 0.04757 0.05027 0.05281 0.05300 0.05534 0.05744 0.06202 0.06340 0.06560 0.07031 0.07431 0.07519 0.07892 0.08476 0.09028 0.09893 0.10475 0.10551 0.10723 0.10881 0.10942 0.11268 0.11388 0.11665 0.11701 0.11845 0.12176 0.12245 0.12353 0.12703 0.13374 0.13725 0.13875 0.13943 0.14116 0.14841 0.15227 0.15445 0.15655 0.16428 0.16545 0.16813 0.18244 0.19066 0.19243 0.19286 0.19498 0.22210 0.22794 0.23914 0.24773 0.25282 0.26019 0.26421 0.26430 0.27336 0.27621 0.27718 0.28275 0.28999 0.29563 0.29796 0.32760 0.32987 0.33065 0.33112 0.33156 0.33431 0.33504 0.33620 0.33700 0.33748 0.33800 0.33896 0.33948 0.34062 0.34198 0.34244 0.34268 0.34350 0.34424 0.34614 0.34764 0.35123 0.35230 0.35338 0.35740 0.35902 0.36132 0.36566 0.37237 0.38429 0.40419 0.43190 0.46439 0.47567 0.48391 0.51131 0.64984 Angle between quadratic step and forces= 87.55 degrees. 1 2 3 0.00117029 0.00000239 0.00000000 0.00000230 0.00000001 0.00000001 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 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 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 2.62244 2.62341 2.04932 2.65324 2.05188 2.66517 2.98347 2.64328 2.70489 2.62394 2.04381 2.05001 2.97344 2.99029 2.05254 2.07508 2.07447 2.08015 2.06747 2.06570 2.90843 2.81439 2.92621 2.90336 2.90831 2.80885 2.91993 2.90139 2.87735 2.06860 2.06993 2.87601 2.06918 2.07122 2.06751 2.06996 2.06739 2.05777 2.06477 2.05633 2.06797 2.06029 2.06304 2.06499 2.06568 2.05931 2.06383 2.06603 2.07803 2.10088 2.10391 2.13626 2.06811 2.07881 2.05801 2.04532 2.17831 2.08078 2.08850 2.11373 2.12161 2.08305 2.07852 2.08942 2.10200 2.09166 2.20842 2.04609 2.02693 2.03330 1.88920 1.91088 1.87353 1.91039 1.83590 1.87097 1.96911 1.99641 1.84849 1.86111 1.90814 1.87617 1.89651 1.88805 2.04021 1.90633 1.85206 1.89492 1.92703 1.86603 1.99261 1.92285 1.85631 1.96669 1.89809 1.89258 1.93196 1.89971 1.87206 1.98617 1.89517 1.88242 1.93296 1.89221 1.87086 1.91128 1.92062 1.92992 1.91579 1.93177 1.85387 2.03627 2.03466 2.09437 1.91563 1.97095 1.93124 1.87345 1.87875 1.89069 1.98088 1.89736 1.94956 1.87291 1.89061 1.86770 1.96084 1.94735 1.89895 1.89595 1.88534 1.87236 1.95220 1.94968 1.90308 1.88308 1.89064 1.88304 -0.05740 3.09021 3.11298 -0.02259 0.02538 -3.10050 3.13813 0.01225 0.02914 3.11400 -3.11852 -0.03365 0.03005 -3.13122 -3.05008 0.07184 2.43427 -0.64095 -0.76838 2.43958 -0.06184 3.07759 3.09971 -0.04404 2.03109 -1.61194 -1.13056 1.50960 0.03386 -3.12335 -3.10558 0.02039 -0.10025 2.01167 -2.27907 2.97561 -1.19566 0.79679 1.52444 -2.73058 -0.53487 -1.55776 0.47040 2.66612 -0.94205 -3.09085 1.16203 1.28115 -0.86766 -2.89796 -2.99861 1.13577 -0.89453 -2.74750 0.91352 1.39908 -1.22308 -0.70283 2.95819 -1.05256 1.03008 3.08704 1.07346 -3.12709 -1.07012 -3.07932 -0.99668 1.06028 1.15254 -3.01774 -0.93811 -0.88461 1.22830 -2.97526 -3.09819 -0.98528 1.09435 0.86225 3.02360 -1.23771 -1.33449 0.82686 2.84874 2.93642 -1.18541 0.83647 2.78664 -0.87393 -1.33857 1.28405 0.74861 -2.91196 -1.15703 0.93250 3.05520 2.98558 -1.20807 0.91462 0.86133 2.95087 -1.20962 3.08871 -1.06038 1.00199 -1.13852 0.99558 3.05795 1.02957 -3.11952 -1.05715 1.00603 3.11336 -1.12718 3.13583 -1.04002 1.00262 -1.09396 1.01338 3.05602 -0.96369 -3.07396 1.16841 -3.10444 1.06848 -0.97233 1.13074 -0.97952 -3.02034 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 3.83D-14 1.00D-09 XBig12= 1.04D+02 3.46D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 3.83D-14 1.00D-09 XBig12= 8.93D+00 3.61D-01. 141 vectors produced by pass 2 Test12= 3.83D-14 1.00D-09 XBig12= 2.45D-01 7.72D-02. 141 vectors produced by pass 3 Test12= 3.83D-14 1.00D-09 XBig12= 2.37D-03 4.19D-03. 141 vectors produced by pass 4 Test12= 3.83D-14 1.00D-09 XBig12= 2.00D-05 3.23D-04. 141 vectors produced by pass 5 Test12= 3.83D-14 1.00D-09 XBig12= 1.37D-07 2.42D-05. 135 vectors produced by pass 6 Test12= 3.83D-14 1.00D-09 XBig12= 8.27D-10 1.79D-06. 38 vectors produced by pass 7 Test12= 3.83D-14 1.00D-09 XBig12= 4.45D-12 1.02D-07. 3 vectors produced by pass 8 Test12= 3.83D-14 1.00D-09 XBig12= 2.54D-14 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 1022 with 144 vectors. Isotropic polarizability for W= 0.000000 246.05 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88468 0.23442 0.23147 0.17468 0.75338 0.52662 0.52055 0.44118 0.45521 0.18744 0.22022 0.36047 0.23254 -0.02391 0.06751 0.03876 0.00403 0.00907 0.00732 0.01789 0.02039 1.10445 0.88465 0.23478 0.23049 0.16984 0.75671 0.52545 0.52124 0.42859 0.45898 0.20406 0.24962 0.34768 -0.27997 0.06423 0.05182 0.08513 0.00570 0.01011 0.00557 0.01804 0.02074 1.10446 0.88462 0.23756 0.22596 0.16883 0.75452 0.55257 0.51539 0.42954 0.47563 0.19044 0.14542 0.35162 -0.16944 -0.11904 -0.07097 0.04549 0.00486 0.00644 0.01013 0.01580 0.01648 1.10455 0.88460 0.22903 0.21545 0.17717 0.75475 0.51964 0.50216 0.43973 0.43477 0.21087 0.12995 0.33912 -0.09353 -0.11747 0.03327 -0.04800 0.00721 0.01418 0.01317 0.03525 0.02937 1.10440 0.88454 0.23222 0.23230 0.17715 0.75437 0.51858 0.52117 0.44192 0.44952 0.18876 0.23134 0.35542 -0.29397 -0.03848 0.11507 0.00280 0.00586 0.00874 0.00607 0.01695 0.01852 1.10442 0.88465 0.22755 0.23829 0.17254 0.75554 0.51522 0.53246 0.43557 0.46066 0.27383 0.15899 0.35211 0.30230 0.12721 0.11811 0.02118 0.00449 0.00525 0.01172 0.02180 0.01621 0.27250 0.49486 0.03061 -0.03921 0.00648 0.01145 0.00656 0.27402 0.48869 0.05075 -0.06122 0.00712 0.01176 0.00562 0.27467 0.48225 0.05663 -0.00825 0.00681 0.01278 0.00608 0.27258 0.49352 0.02634 -0.05847 0.01377 0.00429 0.00633 1.13289 0.85374 0.20205 0.09416 0.15320 0.66259 0.42131 0.21096 0.32853 0.41407 0.05772 0.09392 0.06543 0.34671 -0.00172 -0.09866 0.08839 0.02261 0.03200 0.01642 0.02488 0.02185 1.10422 0.88482 0.21744 0.21265 0.22130 0.72859 0.51325 0.50540 0.52317 0.48090 0.37070 0.35687 0.34554 0.11723 -0.03925 0.00808 -0.00188 0.00295 0.00874 0.00920 0.00114 0.00987 0.27280 0.47386 0.09439 -0.04239 0.00860 0.00757 0.00918 0.26527 0.48042 0.04152 0.00506 0.00898 0.00880 0.00699 0.26653 0.48015 0.04986 0.00387 0.00797 0.00884 0.00726 1.10422 0.88489 0.21750 0.21608 0.21704 0.72512 0.51215 0.51390 0.51306 0.51014 0.36836 0.37021 0.35414 0.15643 0.00470 -0.02574 -0.01425 0.00936 0.00419 0.00523 0.00950 0.00256 0.26324 0.48180 0.04449 0.02111 0.00576 0.01229 0.00670 0.26891 0.48102 0.05009 0.01367 0.01256 0.00609 0.00517 0.26944 0.47446 0.05294 -0.00820 0.00610 0.00565 0.01188 1.10462 0.88497 0.20838 0.20901 0.18625 0.73398 0.50846 0.50599 0.46437 0.49067 0.26039 0.27910 0.22900 -0.02719 0.06878 0.08404 0.17372 0.02285 0.01883 0.02170 0.01393 0.02513 1.10461 0.88496 0.20551 0.20248 0.19646 0.73463 0.49979 0.49457 0.48578 0.47760 0.26193 0.25771 0.23843 -0.00826 0.24044 0.13134 0.10842 0.01364 0.02459 0.02768 0.01383 0.02346 1.10433 0.88485 0.21358 0.21344 0.21179 0.73719 0.50991 0.51132 0.50348 0.46836 0.27058 0.27669 0.30263 -0.17043 -0.01884 -0.02494 -0.02763 0.00995 0.01064 0.01378 0.00642 0.01721 1.10433 0.88488 0.20987 0.21451 0.21416 0.73769 0.50213 0.51209 0.51182 0.46124 0.28598 0.29519 0.26564 -0.20278 -0.01575 -0.00848 -0.05583 0.00923 0.01108 0.01671 0.00565 0.01538 1.10429 0.88496 0.21666 0.21288 0.21060 0.73166 0.51296 0.50863 0.51080 0.47489 0.33841 0.29330 0.23316 0.37778 0.05102 -0.01619 0.00622 0.01164 0.01133 0.01447 0.00418 0.01765 0.27455 0.47662 0.05689 -0.01271 0.00543 0.00613 0.00984 0.27439 0.47299 0.07071 0.03776 0.00902 0.00778 0.00485 0.27423 0.47810 0.05092 -0.01848 0.00535 0.00792 0.00813 0.27449 0.47431 0.07066 0.04051 0.00924 0.00743 0.00481 0.27356 0.48496 0.03000 -0.05299 0.00915 0.00684 0.00599 0.27445 0.48116 0.06560 0.01929 0.00910 0.00790 0.00511 1.09532 0.89597 0.31029 0.24432 0.23966 0.82701 0.68271 0.56799 0.56226 0.73022 0.54012 0.37136 0.37177 -0.72212 -0.09531 -0.15384 -0.19728 0.00574 0.00549 0.00890 0.00343 0.00598 1.10429 0.88477 0.21580 0.21546 0.21456 0.73755 0.50940 0.50801 0.50570 0.46380 0.30384 0.31433 0.32242 0.11220 0.02792 -0.03210 -0.01959 0.00418 0.01091 0.01170 0.00341 0.01323 0.27204 0.47996 0.04936 -0.01229 0.00626 0.00641 0.00963 0.27410 0.48368 0.06774 0.01783 0.00647 0.00929 0.00792 0.27208 0.47545 0.04912 0.01955 0.00908 0.00777 0.00592 1.10429 0.88476 0.21148 0.21614 0.21821 0.73774 0.50239 0.50871 0.51126 0.46268 0.27670 0.31044 0.34985 0.07898 0.02559 -0.03697 -0.02555 0.00816 0.00535 0.01097 0.00829 0.01084 0.27429 0.48205 0.07092 0.03440 0.00512 0.01029 0.00843 0.27193 0.47940 0.04839 -0.00985 0.00519 0.00578 0.01129 0.27341 0.47869 0.06634 0.00331 0.00968 0.00742 0.00617 1.10429 0.88481 0.21465 0.21673 0.21391 0.73646 0.50711 0.51102 0.50505 0.49591 0.33326 0.31349 0.31729 0.01017 0.02688 0.00149 -0.05545 0.00361 0.01148 0.01381 0.00210 0.01403 0.27223 0.46886 0.03283 -0.01264 0.00804 0.00778 0.00649 0.27370 0.47837 0.05313 -0.02353 0.00903 0.00749 0.00638 0.27216 0.47674 0.04302 -0.01522 0.00650 0.00749 0.00809 1.10428 0.88479 0.21962 0.21427 0.21235 0.73596 0.51541 0.50825 0.50197 0.48790 0.35760 0.27558 0.31791 0.11716 -0.01842 -0.03284 0.00494 0.01038 0.00426 0.01066 0.00366 0.01548 0.27325 0.47452 0.07346 0.03238 0.01000 0.00822 0.00477 0.27224 0.47247 0.03844 0.00418 0.01000 0.00696 0.00564 0.27219 0.47945 0.04789 -0.01330 0.00530 0.00589 0.01095 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 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H -0.468271 -0.097916 0.223684 0.184757 0.066753 -0.740108 0.216752 0.223248 0.169017 0.241650 -0.143061 -0.580945 0.175995 0.182958 0.175524 -0.658797 0.164608 0.162497 0.187723 -0.466973 -0.619612 -0.024319 0.025269 -0.711307 0.183249 0.122500 0.193839 0.118548 0.242502 0.137383 0.700030 -0.431765 0.188621 0.132977 0.161035 -0.380305 0.114506 0.187876 0.154993 -0.382085 0.216419 0.195424 0.201224 -0.451195 0.123401 0.190067 0.191628 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 24 31 32 36 40 44 C C C C C C B C C C C C C C N C C C C -0.251518 0.125332 0.223684 0.184757 0.235770 -0.498458 -0.143061 -0.046467 -0.143969 -0.466973 -0.619612 0.281430 0.337656 -0.331421 0.700030 0.050869 0.077070 0.230982 0.053900 0.00000 257.809 2.745 267.244 -9.949 -18.339 213.096 249.112 -1.228 248.138 -11.012 -9.520 208.891 -15.0241 -6.2053 0.0004 0.0004 0.0006 4.5904 19.6223 57.9324 77.8985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1567 57.8961 77.8776 78.4188 100.8273 124.1401 141.0525 144.2374 150.4476 178.7511 208.0942 228.2098 239.8922 266.6916 282.5042 293.1748 301.4015 317.0768 333.1492 336.0804 350.7226 370.5323 384.5584 405.0505 418.1225 426.5657 451.0149 470.1796 487.3702 494.5925 528.3197 541.5692 582.3928 584.5346 607.9217 662.8839 693.5816 720.8101 768.6563 775.9096 793.3898 822.3376 832.9361 854.4968 877.4870 887.8019 904.6449 920.7391 927.4624 929.3813 932.6604 955.6395 972.6001 988.1421 994.3285 1013.0227 1014.6726 1023.7151 1037.9641 1069.1999 1070.0895 1088.6836 1089.1601 1108.3442 1121.7434 1151.9320 1177.3542 1189.3676 1212.4183 1226.0068 1238.6980 1247.7319 1256.9928 1262.7863 1290.5268 1293.6332 1308.6413 1326.1877 1326.4064 1335.0438 1338.7394 1377.4501 1393.3055 1395.5090 1400.0038 1407.9611 1418.0740 1427.5748 1447.6868 1456.1057 1459.8138 1474.9677 1476.3359 1479.3964 1479.8883 1485.2120 1491.5495 1493.6420 1498.7381 1502.0992 1508.1532 1512.3355 1522.3433 1525.5948 1530.0298 1632.6872 1660.8842 3012.1786 3025.2072 3037.9736 3045.6545 3049.3947 3050.0185 3054.7897 3056.1496 3063.2546 3075.1105 3083.2000 3084.6664 3088.6310 3099.0317 3117.6963 3123.4677 3125.3033 3126.3271 3132.9371 3139.0897 3155.2521 3159.2278 3175.5557 3183.0388 3187.3195 3196.0445 3204.9439 3234.3639 1.5342 2.6023 2.9368 2.5314 2.2944 2.6230 2.0850 1.0787 2.2013 1.6235 3.0706 3.3441 1.1919 1.7620 2.4852 2.4736 2.0476 2.2421 2.4785 1.5103 1.6420 2.0195 2.2425 2.4026 2.3954 2.1664 2.1974 3.2657 2.3955 3.1293 2.7533 2.9245 2.9735 2.7772 3.4827 4.8087 1.9150 1.9409 3.4952 1.3245 2.4335 2.4356 1.4347 1.9129 1.5403 2.1824 1.4395 2.0500 1.9198 1.4856 1.6376 2.7257 1.7944 1.4138 1.6442 1.3074 1.4612 1.3220 3.0423 1.9258 2.2589 1.5834 1.9684 1.4728 2.1976 2.0939 2.2500 1.1278 2.4629 3.0375 2.2105 2.5177 2.1849 2.2260 1.7979 1.9682 3.8683 2.2303 1.4913 1.3713 1.4572 1.4668 1.3076 1.5184 1.5061 1.3891 1.2344 1.2418 1.0544 1.0612 1.0870 1.1039 1.4037 1.3904 1.0503 1.0931 1.0601 1.0576 1.0758 1.0649 1.0794 1.0583 1.1850 1.5052 1.3233 5.9498 5.7886 1.0457 1.0459 1.0600 1.0594 1.0379 1.0623 1.0396 1.0411 1.0466 1.0941 1.0980 1.0865 1.1035 1.1038 1.1002 1.1027 1.1000 1.1004 1.0942 1.1024 1.1007 1.0996 1.0864 1.0949 1.0904 1.0904 1.0971 1.0922 0.0002 0.0051 0.0105 0.0092 0.0137 0.0238 0.0244 0.0132 0.0294 0.0306 0.0783 0.1026 0.0404 0.0738 0.1169 0.1253 0.1096 0.1328 0.1621 0.1005 0.1190 0.1634 0.1954 0.2323 0.2467 0.2323 0.2634 0.4254 0.3353 0.4510 0.4528 0.5054 0.5942 0.5591 0.7583 1.2449 0.5428 0.5941 1.2167 0.4698 0.9025 0.9704 0.5865 0.8229 0.6988 1.0135 0.6941 1.0239 0.9730 0.7560 0.8393 1.4666 1.0001 0.8133 0.9578 0.7905 0.8863 0.8163 1.9312 1.2971 1.5240 1.1057 1.3758 1.0660 1.6292 1.6370 1.8376 0.9400 2.1331 2.6900 1.9983 2.3094 2.0339 2.0914 1.7642 1.9406 3.9031 2.3111 1.5459 1.4401 1.5388 1.6397 1.4956 1.7422 1.7392 1.6224 1.4626 1.4911 1.3020 1.3257 1.3648 1.4149 1.8026 1.7929 1.3552 1.4207 1.3895 1.3902 1.4237 1.4157 1.4465 1.4261 1.6180 2.0641 1.8252 9.3445 9.4081 5.5902 5.6397 5.7641 5.7897 5.6866 5.8222 5.7160 5.7291 5.7862 6.0958 6.1499 6.0911 6.2023 6.2461 6.3005 6.3383 6.3306 6.3367 6.3280 6.4004 6.4565 6.4660 6.4547 6.5357 6.5267 6.5623 6.6398 6.7315 0.2011 0.3695 0.2193 0.4682 0.6934 0.4864 0.1229 0.6758 0.1732 0.2212 2.3071 0.1095 0.0771 0.1865 0.7360 0.7069 0.1037 0.1114 0.7419 0.1959 0.4909 0.3929 2.9618 1.0218 0.5341 1.5734 1.1674 7.5128 1.6267 0.7122 3.8227 2.0048 10.2429 7.0400 11.2731 2.3520 3.8823 2.6965 0.5488 67.4277 0.3394 1.3426 0.6460 6.2045 0.0926 0.6144 10.3518 24.9765 12.1503 3.4424 1.1336 4.0438 6.7106 1.2019 9.6987 0.3348 2.9916 0.8416 43.3727 9.6803 12.3184 3.6359 14.3432 8.0950 29.4792 28.4698 62.0213 0.7597 35.7895 15.2744 13.8793 83.6515 0.6362 9.1911 32.4741 38.8640 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AuxInfo=1/0/N:32,40,36,44,12,16,1,6,24,2,5,23,22,3,4,21,20,11,31/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s32;s32;s32;s20;s36;s36;s36;s21;s40;s40;s40;s20;s44;s44;s44;/rC:-.6353,.9758,.8578;.7133,.9646,.5307;1.3916,2.1146,.0963;.6673,3.3229,.0297;-.6733,3.3382,.4288;-1.3284,2.1781,.8201;-1.1328,.0623,1.1644;1.2577,.0285,.61;-1.2137,4.275,.4354;-2.3734,2.2193,1.1082;2.9344,1.9709,-.2065;3.7182,2.6219,-1.4055;3.1223,3.1498,-2.1444;4.441,3.3392,-.9947;4.3254,1.8558,-1.905;3.7708,1.0121,.7343;3.7013,-.0015,.3106;4.8367,1.2578,.7509;3.3982,.9486,1.76;.8046,5.1237,-1.6787;1.9262,5.377,.6275;1.9331,5.9873,-2.2698;2.9791,6.2841,-.0337;2.4756,7.0051,-1.2757;1.5598,6.4864,-3.1696;2.7493,5.3259,-2.5799;3.3398,7.0007,.7115;3.8315,5.6569,-.319;3.2923,7.5742,-1.7298;1.7031,7.7357,-1.0125;1.3186,4.5154,-.4202;.9058,6.2247,1.4197;1.403,6.7051,2.2676;.4527,7.0128,.8202;.1074,5.5939,1.8179;-.4747,5.9889,-1.567;-.3551,6.8592,-.9249;-.74,6.3537,-2.564;-1.3232,5.4088,-1.2034;2.6653,4.5137,1.6599;1.9879,3.8688,2.223;3.4298,3.8908,1.1893;3.174,5.1714,2.3696;.4785,4.008,-2.6834;1.3091,3.3124,-2.8008;-.3993,3.4341,-2.3789;.2654,4.4564,-3.6575; Gaussian 16 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999993 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NProcShared=64 Mem=60GB OldChk=TMP_Me.chk Chk=TMP_Me_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 TMP_Me_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TMP_Me_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 47 47 47 1.00e+00 60 F 0.000000 1.387734 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208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88468 0.23442 0.23147 0.17468 0.75338 0.52662 0.52055 0.44118 0.45521 0.18744 0.22022 0.36047 0.23254 -0.02391 0.06751 0.03876 0.00403 0.00907 0.00732 0.01789 0.02039 1.10445 0.88465 0.23478 0.23049 0.16984 0.75671 0.52545 0.52124 0.42859 0.45898 0.20406 0.24962 0.34768 -0.27997 0.06423 0.05182 0.08513 0.00570 0.01011 0.00557 0.01804 0.02074 1.10446 0.88462 0.23756 0.22596 0.16883 0.75452 0.55257 0.51539 0.42954 0.47563 0.19044 0.14542 0.35162 -0.16944 -0.11904 -0.07097 0.04549 0.00486 0.00644 0.01013 0.01580 0.01648 1.10455 0.88460 0.22903 0.21545 0.17717 0.75475 0.51964 0.50216 0.43973 0.43477 0.21087 0.12995 0.33912 -0.09353 -0.11747 0.03327 -0.04800 0.00721 0.01418 0.01317 0.03525 0.02937 1.10440 0.88454 0.23222 0.23230 0.17715 0.75437 0.51858 0.52117 0.44192 0.44952 0.18876 0.23134 0.35542 -0.29397 -0.03848 0.11507 0.00280 0.00586 0.00874 0.00607 0.01695 0.01852 1.10442 0.88465 0.22755 0.23829 0.17254 0.75554 0.51522 0.53246 0.43557 0.46066 0.27383 0.15899 0.35211 0.30230 0.12721 0.11811 0.02118 0.00449 0.00525 0.01172 0.02180 0.01621 0.27250 0.49486 0.03061 -0.03921 0.00648 0.01145 0.00656 0.27402 0.48869 0.05075 -0.06122 0.00712 0.01176 0.00562 0.27467 0.48225 0.05663 -0.00825 0.00681 0.01278 0.00608 0.27258 0.49352 0.02634 -0.05847 0.01377 0.00429 0.00633 1.13289 0.85374 0.20205 0.09416 0.15320 0.66259 0.42131 0.21096 0.32853 0.41407 0.05772 0.09392 0.06543 0.34671 -0.00172 -0.09866 0.08839 0.02261 0.03200 0.01642 0.02488 0.02185 1.10422 0.88482 0.21744 0.21265 0.22130 0.72859 0.51325 0.50540 0.52317 0.48090 0.37070 0.35687 0.34554 0.11723 -0.03925 0.00808 -0.00188 0.00295 0.00874 0.00920 0.00114 0.00987 0.27280 0.47386 0.09439 -0.04239 0.00860 0.00757 0.00918 0.26527 0.48042 0.04152 0.00506 0.00898 0.00880 0.00699 0.26653 0.48015 0.04986 0.00387 0.00797 0.00884 0.00726 1.10422 0.88489 0.21750 0.21608 0.21704 0.72512 0.51215 0.51390 0.51306 0.51014 0.36836 0.37021 0.35414 0.15643 0.00470 -0.02574 -0.01425 0.00936 0.00419 0.00523 0.00950 0.00256 0.26324 0.48180 0.04449 0.02111 0.00576 0.01229 0.00670 0.26891 0.48102 0.05009 0.01367 0.01256 0.00609 0.00517 0.26944 0.47446 0.05294 -0.00820 0.00610 0.00565 0.01188 1.10462 0.88497 0.20838 0.20901 0.18625 0.73398 0.50846 0.50599 0.46437 0.49067 0.26039 0.27910 0.22900 -0.02719 0.06878 0.08404 0.17372 0.02285 0.01883 0.02170 0.01393 0.02513 1.10461 0.88496 0.20551 0.20248 0.19646 0.73463 0.49979 0.49457 0.48578 0.47760 0.26193 0.25771 0.23843 -0.00826 0.24044 0.13134 0.10842 0.01364 0.02459 0.02768 0.01383 0.02346 1.10433 0.88485 0.21358 0.21344 0.21179 0.73719 0.50991 0.51132 0.50348 0.46836 0.27058 0.27669 0.30263 -0.17043 -0.01884 -0.02494 -0.02763 0.00995 0.01064 0.01378 0.00642 0.01721 1.10433 0.88488 0.20987 0.21451 0.21416 0.73769 0.50213 0.51209 0.51182 0.46124 0.28598 0.29519 0.26564 -0.20278 -0.01575 -0.00848 -0.05583 0.00923 0.01108 0.01671 0.00565 0.01538 1.10429 0.88496 0.21666 0.21288 0.21060 0.73166 0.51296 0.50863 0.51080 0.47489 0.33841 0.29330 0.23316 0.37778 0.05102 -0.01619 0.00622 0.01164 0.01133 0.01447 0.00418 0.01765 0.27455 0.47662 0.05689 -0.01271 0.00543 0.00613 0.00984 0.27439 0.47299 0.07071 0.03776 0.00902 0.00778 0.00485 0.27423 0.47810 0.05092 -0.01848 0.00535 0.00792 0.00813 0.27449 0.47431 0.07066 0.04051 0.00924 0.00743 0.00481 0.27356 0.48496 0.03000 -0.05299 0.00915 0.00684 0.00599 0.27445 0.48116 0.06560 0.01929 0.00910 0.00790 0.00511 1.09532 0.89597 0.31029 0.24432 0.23966 0.82701 0.68271 0.56799 0.56226 0.73022 0.54012 0.37136 0.37177 -0.72212 -0.09531 -0.15384 -0.19728 0.00574 0.00549 0.00890 0.00343 0.00598 1.10429 0.88477 0.21580 0.21546 0.21456 0.73755 0.50940 0.50801 0.50570 0.46380 0.30384 0.31433 0.32242 0.11220 0.02792 -0.03210 -0.01959 0.00418 0.01091 0.01170 0.00341 0.01323 0.27204 0.47996 0.04936 -0.01229 0.00626 0.00641 0.00963 0.27410 0.48368 0.06774 0.01783 0.00647 0.00929 0.00792 0.27208 0.47545 0.04912 0.01955 0.00908 0.00777 0.00592 1.10429 0.88476 0.21148 0.21614 0.21821 0.73774 0.50239 0.50871 0.51126 0.46268 0.27670 0.31044 0.34985 0.07898 0.02559 -0.03697 -0.02555 0.00816 0.00535 0.01097 0.00829 0.01084 0.27429 0.48205 0.07092 0.03440 0.00512 0.01029 0.00843 0.27193 0.47940 0.04839 -0.00985 0.00519 0.00578 0.01129 0.27341 0.47869 0.06634 0.00331 0.00968 0.00742 0.00617 1.10429 0.88481 0.21465 0.21673 0.21391 0.73646 0.50711 0.51102 0.50505 0.49591 0.33326 0.31349 0.31729 0.01017 0.02688 0.00149 -0.05545 0.00361 0.01148 0.01381 0.00210 0.01403 0.27223 0.46886 0.03283 -0.01264 0.00804 0.00778 0.00649 0.27370 0.47837 0.05313 -0.02353 0.00903 0.00749 0.00638 0.27216 0.47674 0.04302 -0.01522 0.00650 0.00749 0.00809 1.10428 0.88479 0.21962 0.21427 0.21235 0.73596 0.51541 0.50825 0.50197 0.48790 0.35760 0.27558 0.31791 0.11716 -0.01842 -0.03284 0.00494 0.01038 0.00426 0.01066 0.00366 0.01548 0.27325 0.47452 0.07346 0.03238 0.01000 0.00822 0.00477 0.27224 0.47247 0.03844 0.00418 0.01000 0.00696 0.00564 0.27219 0.47945 0.04789 -0.01330 0.00530 0.00589 0.01095 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 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H -0.468271 -0.097917 0.223684 0.184757 0.066753 -0.740108 0.216752 0.223248 0.169017 0.241650 -0.143061 -0.580945 0.175995 0.182958 0.175524 -0.658797 0.164608 0.162497 0.187723 -0.466973 -0.619612 -0.024319 0.025269 -0.711307 0.183249 0.122500 0.193839 0.118548 0.242502 0.137383 0.700030 -0.431765 0.188621 0.132976 0.161035 -0.380305 0.114506 0.187876 0.154993 -0.382085 0.216419 0.195424 0.201224 -0.451195 0.123401 0.190067 0.191628 -0.00000 alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.380365 -0.373902 -0.326356 -0.321875 -0.280650 0.025316 0.038537 0.046399 0.047398 0.049185 1.402923 1.503027 1.150224 1.239590 1.834311 1.052873 0.149538 0.134907 0.138457 0.399501 7.406539695807D+02 -0.1792 0.8011 0.1224 0.8300 -117.7266 -109.3096 -121.6136 1.3136 -0.6408 -0.5433 -1.5100 6.9070 -5.3970 1.3136 -0.6408 -0.5433 -509.1884 -1341.5515 83.1650 -150.3286 -460.5676 34.9734 -170.4988 -468.1795 25.4360 5.3735 -3362.2236 -13755.2470 -1484.3762 -2005.7608 131.7723 -1880.7985 610.3077 153.4305 616.8419 -2863.6469 -821.5628 -2566.4271 250.1697 75.0423 -668.4939 GINC-IRENE3697 ZOUBRITL 2021-04-23T00:00:00.000 0 TMP_Me_NBO 0 1 Version=ES64L-G16RevC.01 HF=-744.2648541 RMSD=1.654e-09 Dipole=-0.0705192,0.3151768,0.0481703 Quadrupole=-1.1226486,5.1351657,-4.0125171,0.9766114,-0.476395,-0.4039262 PG=C01 [X(C17H28B1N1)] 0 -0.6353149503 0.9758485642 0.8578065176 0 0.7132593972 0.9645940782 0.5306589832 0 1.3916266707 2.1145907061 0.0963337668 0 0.6672606786 3.3228675309 0.0297460759 0 -0.6732822855 3.3382118765 0.4287964235 0 -1.3283572572 2.1781438075 0.8201223171 0 -1.1327843552 0.0623158847 1.1644395612 0 1.25772678 0.0285123135 0.6099564232 0 -1.2137395818 4.2750052046 0.4353512001 0 -2.3734285228 2.2192948491 1.1081621573 0 2.9344178905 1.9708780659 -0.2064910358 0 3.7182254188 2.6218526431 -1.4055332628 0 3.1223384317 3.1497678136 -2.1444246051 0 4.4410247916 3.3391885587 -0.9947021626 0 4.3254468256 1.8557853742 -1.9050324596 0 3.7707665237 1.0120574638 0.7343363424 0 3.7012527487 -0.0015070734 0.3106097536 0 4.83674668 1.2577690403 0.7508577771 0 3.3981503543 0.9486400508 1.7600338498 0 0.8046256701 5.1236627406 -1.6786967054 0 1.9262344651 5.3770119625 0.6275498315 0 1.9331436237 5.9872860588 -2.2697587543 0 2.9791341371 6.284075123 -0.0336588367 0 2.4756157072 7.0051452385 -1.2757389107 0 1.5598112692 6.4864132825 -3.1696264902 0 2.7493345696 5.3258614976 -2.57986323 0 3.3398053631 7.0007183744 0.7115107313 0 3.8314637307 5.6568541048 -0.3190394639 0 3.2923017509 7.5742367774 -1.7297967156 0 1.7030545369 7.7356877752 -1.0124836918 0 1.3186137461 4.5153928711 -0.4201747653 0 0.905752543 6.2247256384 1.4197152802 0 1.4029880711 6.7050650772 2.2675958468 0 0.4526998086 7.0127947367 0.8201796187 0 0.107395205 5.5939422166 1.8179317157 0 -0.4747250422 5.9888638473 -1.5669573036 0 -0.3551280009 6.8592387024 -0.9248998726 0 -0.7399600186 6.3537199588 -2.5639868068 0 -1.3232411419 5.4087549287 -1.2034254131 0 2.6652974434 4.5137393557 1.6599439254 0 1.9878554376 3.868808581 2.2229525206 0 3.4298030676 3.8907529093 1.1892986476 0 3.1740163698 5.1713696566 2.3696021362 0 0.47853563 4.0079915943 -2.6834075564 0 1.3091152326 3.3123691478 -2.8008181876 0 -0.3993228328 3.4340651566 -2.3789061619 0 0.2653521193 4.4563714639 -3.6574754012