Gaussian 16 GINC-IRENE3020 ZOUBRITL QHBcycloMe2_DZ ES64L-G16RevC.01 15-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) 196.9595 0 1 AuxInfo=1/0/N:23,27,31,7,15,14,13,1,35,3,12,11,22,6,5,4/E:(1,2)/CRV:8.3,9.5,10.3,13.4,14.2,15.2/rA:38nC3HC3NN2N2CHHHCCCCCHHHHHHB4CHHHCHHHCHHHC5HHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11s22;s35;s35;s35;/rC:2.0726,-.0168,-.3093;1.1104,-.2561,.1137;3.3257,.1228,.2619;2.2428,.2152,-1.6172;3.5383,.4904,-1.8785;4.1842,.4367,-.7679;1.2651,.2025,-2.6888;.4949,.951,-2.5021;1.7899,.4409,-3.6115;.8116,-.7854,-2.7706;4.3533,-1.2872,2.3199;3.5293,.9491,3.079;4.756,-1.6229,3.7414;3.9313,.6134,4.5007;5.0818,-.3719,4.5313;5.6478,-2.302,3.7287;3.9194,-2.1746,4.2453;4.2261,1.5515,5.0388;3.052,.1761,5.043;5.312,-.6477,5.5931;5.9986,.1117,4.1022;3.7547,-.0248,1.7336;4.6791,1.7041,2.3864;4.4081,1.9145,1.3729;4.8655,2.6221,2.9037;5.5624,1.1004,2.4015;2.3055,1.8836,3.0958;1.41,1.2994,3.0538;2.3114,2.463,3.9954;2.3446,2.5378,2.25;3.9488,-2.5762,1.5805;2.8818,-2.6389,1.5306;4.352,-2.5604,.5895;4.3317,-3.4249,2.1078;5.5595,-.6857,1.575;6.4104,-.6757,2.2237;5.7767,-1.2781,.7109;5.3294,.3147,1.273; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBcycloMe2.log NProcShared=64 Mem=60GB Chk=QHBcycloMe2_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 QHBcycloMe2_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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 6 22 5 7 6 8 9 10 13 22 31 35 14 22 23 27 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 1.0779 1.3842 1.3392 1.377 1.54 1.35 1.4506 1.2859 1.0902 1.0879 1.0902 1.5151 1.5152 1.54 1.54 1.5151 1.6761 1.54 1.54 1.515 1.1209 1.1218 1.5151 1.121 1.1218 1.121 1.1218 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 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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 31 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 12 12 12 24 24 25 12 12 12 28 28 29 11 11 11 32 32 33 11 11 11 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 31 35 31 35 35 22 23 27 23 27 27 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 131.9546 122.3531 105.6924 106.189 129.5612 124.2497 110.2644 129.3641 120.3715 107.8356 110.0186 110.1028 107.4246 110.1076 109.6105 109.9462 109.6095 130.7421 109.5595 109.3968 114.0716 78.2754 107.4839 126.0751 109.4233 109.5746 79.8338 117.9193 107.5 111.3094 109.5772 109.4042 109.5749 109.4074 107.4863 111.3744 109.5589 109.3871 109.5649 109.3914 107.4801 111.2962 109.5686 109.4108 109.5728 109.42 107.4917 124.0314 132.3737 103.0976 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 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 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 31 31 31 35 35 35 13 13 31 31 35 35 13 13 13 22 22 22 35 35 35 13 13 13 22 22 22 31 31 31 22 22 22 23 23 23 27 27 27 14 14 23 23 27 27 14 14 14 22 22 22 27 27 27 14 14 14 22 22 22 23 23 23 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 -179.9863 -0.0227 -0.0032 179.9604 179.9815 -0.0153 -0.0036 179.9995 0.0093 -179.9568 96.9091 -73.5629 -83.1332 106.3949 0.0096 -179.9932 60.6218 179.9268 -60.7668 -119.3748 -0.0698 119.2366 -0.0115 -25.2363 -146.5963 95.7977 -176.5618 62.0781 -55.5279 65.8497 -55.5104 -173.1163 -176.3255 -3.5383 -26.009 146.7783 78.0755 -109.1372 101.9727 -138.0273 -18.0273 -54.5632 65.4368 -174.5632 -139.2484 -19.2484 100.7516 1.9348 121.9348 -118.0652 131.251 -108.7489 11.251 -116.9486 3.0514 123.0514 25.6669 147.0446 -95.3776 -65.785 55.5927 173.1705 176.5828 -62.0395 55.5383 175.1852 3.2819 -78.1148 109.9819 26.4055 -145.4979 178.2336 -61.7664 58.2336 53.406 173.406 -66.594 -62.841 57.159 177.159 -91.6939 28.3061 148.3061 61.9062 -178.0938 -58.0938 149.4778 -90.5222 29.4778 55.0823 176.4253 -65.9633 176.4437 -62.2133 55.3981 -65.9498 55.3933 173.0046 -55.1527 -176.4932 65.8876 -176.5268 62.1326 -55.4866 65.8893 -55.4512 -173.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00248 0.00285 0.00331 0.00541 0.00613 0.00777 0.00955 0.00991 0.01606 0.01750 0.01815 0.01901 0.02201 0.02585 0.03288 0.04239 0.04303 0.04901 0.04948 0.05124 0.05190 0.05235 0.05309 0.05388 0.05512 0.05546 0.05570 0.05606 0.05681 0.05789 0.06035 0.06194 0.07180 0.07538 0.07850 0.07915 0.08149 0.08277 0.08737 0.08768 0.09493 0.10786 0.12292 0.13330 0.15060 0.15612 0.15846 0.15914 0.15945 0.15976 0.15992 0.16001 0.16003 0.16023 0.16045 0.16151 0.16172 0.16249 0.16287 0.16485 0.17319 0.17794 0.18457 0.19704 0.24451 0.24916 0.25416 0.27138 0.27450 0.28072 0.28969 0.29370 0.29470 0.29835 0.30195 0.30571 0.31324 0.31386 0.31429 0.31472 0.31476 0.31506 0.32489 0.34793 0.34801 0.35049 0.35905 0.36611 0.36885 0.37094 0.37138 0.37218 0.37230 0.37232 0.37255 0.37261 0.37310 0.37413 0.37493 0.37818 0.38946 0.42242 0.45721 0.48601 0.52652 0.59591 0.66557 -8.42611201e-08 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 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 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 2.03681 2.61711 2.54295 2.60713 2.96452 2.54195 2.73944 2.44137 2.06263 2.05777 2.06282 2.91944 3.02271 2.91236 2.92954 2.91747 3.02037 2.93520 2.90606 2.88482 2.07704 2.07838 2.88603 2.07752 2.07805 2.07083 2.07348 2.06936 2.07408 2.06633 2.07166 2.07390 2.06683 2.07219 2.06363 2.07492 2.07488 2.06581 2.06827 2.31512 2.12219 1.84531 1.84792 2.29700 2.13774 1.92860 2.25412 2.10046 1.87690 1.92579 1.92468 1.87355 1.92384 1.91325 1.91511 1.91299 1.95540 1.88349 1.91165 1.95718 1.87253 1.88210 1.96576 1.90946 1.88512 1.81231 2.01537 1.87069 1.99716 1.90147 1.89762 1.92759 1.88372 1.85031 1.99602 1.90168 1.89561 1.92659 1.88675 1.85139 1.93121 1.91494 1.92726 1.91106 1.92719 1.85048 2.07194 2.10054 2.10596 1.94601 1.90708 1.97089 1.88263 1.87875 1.87516 1.95556 1.91720 1.95333 1.87301 1.89436 1.86651 1.94648 1.94739 1.91798 1.88633 1.87446 1.88873 1.90562 1.94025 1.96539 1.88746 1.87275 1.88965 3.10939 0.00303 0.00444 -3.10192 -3.12624 0.01491 -0.01629 3.12486 0.00928 3.11964 2.54657 -0.69895 -0.55485 2.48282 0.02241 -3.11879 1.04903 3.13242 -1.06818 -2.09304 -0.00966 2.07293 -0.01922 -0.74052 -2.90753 1.36660 -2.90343 1.21274 -0.79631 1.33520 -0.83181 -2.84087 -2.81386 0.43199 -0.69275 2.55310 1.37068 -1.66666 1.15758 -3.01415 -0.91907 -1.00426 1.10720 -3.08091 -3.06201 -0.95055 1.14453 1.07615 -3.12610 -1.00212 -3.08078 -0.99986 1.12413 -0.96928 1.11165 -3.04755 0.71728 2.88231 -1.39151 -1.28868 0.87635 2.88572 2.96381 -1.15434 0.85502 2.82503 -0.42253 -1.39424 1.64139 0.64820 -2.59936 3.12685 -1.07689 1.00889 1.02448 3.10392 -1.09349 -1.11650 0.96294 3.04872 -1.22461 0.85548 2.92601 0.99347 3.07356 -1.13908 3.00279 -1.20030 0.87024 1.06805 -3.10457 -1.07106 -3.06211 -0.95155 1.08197 -1.04676 1.06381 3.09733 -1.05233 3.11798 1.08681 3.07919 0.96632 -1.06485 1.06136 -1.05152 -3.08268 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -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 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 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0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00004 -0.00002 -0.00000 0.00010 -0.00011 0.00004 0.00001 -0.00005 -0.00007 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00003 -0.00024 0.00024 -0.00004 0.00005 0.00002 -0.00004 -0.00010 0.00005 0.00003 0.00002 -0.00002 0.00006 -0.00006 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00008 0.00004 -0.00004 0.00003 -0.00000 -0.00004 0.00007 -0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00004 0.00004 -0.00003 -0.00003 0.00002 0.00004 0.00006 -0.00003 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00006 0.00003 0.00003 0.00004 -0.00005 -0.00019 -0.00016 0.00007 0.00011 0.00008 0.00022 -0.00015 -0.00002 0.00003 0.00000 -0.00012 0.00004 -0.00008 0.00008 0.00017 0.00005 -0.00051 -0.00052 -0.00052 -0.00037 -0.00038 -0.00038 -0.00012 0.00007 0.00016 0.00014 0.00037 0.00046 0.00044 0.00042 0.00051 0.00049 0.00008 -0.00009 -0.00011 -0.00028 -0.00015 -0.00031 0.00051 0.00050 0.00048 0.00064 0.00064 0.00061 0.00051 0.00050 0.00047 0.00017 0.00017 0.00008 0.00039 0.00039 0.00030 0.00022 0.00023 0.00013 -0.00014 -0.00014 -0.00014 -0.00004 -0.00005 -0.00005 -0.00007 -0.00008 -0.00007 -0.00004 0.00012 -0.00006 0.00010 -0.00006 0.00010 -0.00029 -0.00033 -0.00030 -0.00029 -0.00033 -0.00030 -0.00031 -0.00035 -0.00032 0.00021 0.00018 0.00023 0.00028 0.00024 0.00030 0.00020 0.00016 0.00022 -0.00010 -0.00016 -0.00019 -0.00016 -0.00023 -0.00026 -0.00019 -0.00025 -0.00028 0.00013 0.00022 0.00024 0.00013 0.00022 0.00024 0.00013 0.00022 0.00024 2.03681 2.61707 2.54296 2.60714 2.96447 2.54199 2.73942 2.44136 2.06262 2.05778 2.06282 2.91939 3.02272 2.91243 2.92948 2.91747 3.02031 2.93521 2.90602 2.88478 2.07704 2.07838 2.88603 2.07752 2.07804 2.07084 2.07348 2.06937 2.07408 2.06634 2.07167 2.07390 2.06682 2.07219 2.06363 2.07492 2.07487 2.06583 2.06828 2.31510 2.12223 1.84529 1.84792 2.29711 2.13763 1.92864 2.25414 2.10041 1.87683 1.92584 1.92467 1.87353 1.92386 1.91326 1.91511 1.91298 1.95544 1.88345 1.91169 1.95695 1.87277 1.88206 1.96580 1.90947 1.88508 1.81220 2.01542 1.87073 1.99718 1.90145 1.89768 1.92752 1.88373 1.85031 1.99605 1.90167 1.89560 1.92657 1.88674 1.85141 1.93126 1.91487 1.92730 1.91102 1.92722 1.85048 2.07190 2.10061 2.10594 1.94603 1.90705 1.97091 1.88260 1.87873 1.87518 1.95552 1.91723 1.95330 1.87298 1.89438 1.86655 1.94654 1.94736 1.91798 1.88630 1.87446 1.88873 1.90564 1.94019 1.96542 1.88749 1.87279 1.88960 3.10919 0.00287 0.00452 -3.10181 -3.12615 0.01513 -0.01644 3.12484 0.00931 3.11964 2.54645 -0.69890 -0.55493 2.48290 0.02257 -3.11874 1.04852 3.13190 -1.06870 -2.09341 -0.01003 2.07256 -0.01934 -0.74045 -2.90737 1.36674 -2.90306 1.21320 -0.79588 1.33562 -0.83130 -2.84038 -2.81378 0.43190 -0.69286 2.55282 1.37053 -1.66697 1.15809 -3.01364 -0.91860 -1.00362 1.10783 -3.08030 -3.06150 -0.95005 1.14500 1.07632 -3.12593 -1.00204 -3.08040 -0.99946 1.12443 -0.96906 1.11188 -3.04742 0.71715 2.88217 -1.39164 -1.28872 0.87630 2.88567 2.96374 -1.15442 0.85495 2.82499 -0.42241 -1.39430 1.64149 0.64814 -2.59926 3.12657 -1.07722 1.00859 1.02419 3.10359 -1.09379 -1.11681 0.96259 3.04840 -1.22440 0.85565 2.92625 0.99375 3.07380 -1.13879 3.00299 -1.20014 0.87046 1.06795 -3.10473 -1.07125 -3.06228 -0.95177 1.08171 -1.04694 1.06356 3.09705 -1.05220 3.11820 1.08704 3.07932 0.96654 -1.06461 1.06149 -1.05129 -3.08245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001643 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.160197e-08 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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 6 22 5 7 6 8 9 10 13 22 31 35 14 22 23 27 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 1.0778 1.3849 1.3457 1.3796 1.5688 1.3451 1.4497 1.2919 1.0915 1.0889 1.0916 1.5449 1.5996 1.5412 1.5502 1.5439 1.5983 1.5532 1.5378 1.5266 1.0991 1.0998 1.5272 1.0994 1.0997 1.0958 1.0972 1.0951 1.0976 1.0935 1.0963 1.0975 1.0937 1.0966 1.092 1.098 1.098 1.0932 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 31 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 12 12 12 24 24 25 12 12 12 28 28 29 11 11 11 32 32 33 11 11 11 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 31 35 31 35 35 22 23 27 23 27 27 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 132.6468 121.5926 105.7286 105.8779 131.6084 122.4834 110.5006 129.1516 120.3477 107.5384 110.3396 110.276 107.3463 110.2278 109.6213 109.7276 109.606 112.036 107.9163 109.5296 112.1382 107.2882 107.8362 112.6296 109.404 108.0095 103.8376 115.4719 107.1828 114.4289 108.9464 108.7257 110.4425 107.929 106.0152 114.3635 108.9582 108.6106 110.3853 108.1027 106.077 110.6504 109.7182 110.424 109.4955 110.4199 106.0249 118.7134 120.3518 120.6624 111.4981 109.2674 112.9236 107.867 107.6442 107.4388 112.0454 109.8474 111.9174 107.3156 108.5386 106.9433 111.5251 111.5773 109.8922 108.0786 107.3988 108.2164 109.1842 111.1684 112.6086 108.1433 107.3007 108.2689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 31 31 31 35 35 35 13 13 31 31 35 35 13 13 13 22 22 22 35 35 35 13 13 13 22 22 22 31 31 31 22 22 22 23 23 23 27 27 27 14 14 23 23 27 27 14 14 14 22 22 22 27 27 27 14 14 14 22 22 22 23 23 23 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 178.1547 0.1734 0.2547 -177.7267 -179.1203 0.8544 -0.9335 179.0412 0.5315 178.7423 145.9075 -40.0467 -31.7906 142.2552 1.2839 -178.6934 60.105 179.4742 -61.2023 -119.9225 -0.5532 118.7702 -1.1014 -42.4286 -166.589 78.3005 -166.3545 69.4851 -45.6254 76.5012 -47.6592 -162.7697 -161.2223 24.7511 -39.6916 146.2818 78.534 -95.4926 66.3242 -172.698 -52.6589 -57.54 63.4377 -176.5231 -175.4403 -54.4626 65.5766 61.6591 -179.1125 -57.4171 -176.516 -57.2876 64.4078 -55.5355 63.6928 -174.6118 41.0972 165.1444 -79.7275 -73.8357 50.2114 165.3396 169.8138 -66.139 48.9892 161.8623 -24.209 -79.8839 94.0448 37.1392 -148.9321 179.1555 -61.7012 57.805 58.6981 177.8414 -62.6524 -63.9708 55.1725 174.6787 -70.1651 49.0152 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 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 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ 1.99616 0.68646 0.76475 0.62602 0.67249 0.41454 0.25481 0.38095 0.11564 0.01769 0.01078 0.01093 0.00516 0.00583 0.52398 0.29190 0.00590 0.00380 0.00313 1.99698 0.67760 0.69042 0.60470 0.76796 0.52291 0.17445 0.36034 0.09172 0.01109 0.01249 0.00821 0.00646 0.00641 1.99703 0.78360 0.80641 0.87609 0.82901 0.73699 0.33601 0.52734 0.31113 0.01370 0.01790 0.01054 0.01033 0.00973 1.99732 0.84369 0.67873 0.71402 0.92511 0.81825 0.20033 0.41608 0.40689 0.01792 0.01691 0.01122 0.01187 0.01305 1.99756 0.82076 0.91124 0.71820 0.73096 0.88974 0.51525 0.47209 0.20484 0.00961 0.01892 0.01176 0.00786 0.00783 1.99620 0.66018 0.68522 0.74653 0.67935 0.56812 0.25380 0.34139 0.26407 0.00798 0.01255 0.00462 0.00907 0.00821 0.52690 0.29325 0.00211 0.00697 0.00187 0.52278 0.28308 0.00251 0.00265 0.00591 0.52677 0.29312 0.00546 0.00356 0.00193 1.99759 0.63918 0.68787 0.70686 0.67350 0.58013 0.28063 0.27209 0.21689 0.01056 0.00695 0.00728 0.00643 0.00781 1.99763 0.63940 0.65808 0.70794 0.70229 0.57992 0.22500 0.28961 0.25636 0.00964 0.00620 0.00799 0.00628 0.00904 1.99688 0.65041 0.70251 0.68975 0.68946 0.57353 0.33319 0.27487 0.24743 0.01008 0.00539 0.00827 0.00394 0.01079 1.99686 0.65036 0.69327 0.70396 0.68444 0.57291 0.28539 0.30118 0.27088 0.00789 0.00550 0.01046 0.00625 0.00845 1.99686 0.64779 0.69701 0.69377 0.70409 0.57680 0.28703 0.26951 0.31773 0.01088 0.00311 0.00643 0.00694 0.01060 0.52996 0.36335 0.00494 0.00401 0.00226 0.53010 0.36316 0.00537 0.00330 0.00257 0.53015 0.36361 0.00225 0.00528 0.00366 0.52987 0.35970 0.00524 0.00333 0.00266 0.53108 0.34677 0.00228 0.00241 0.00648 0.52930 0.35634 0.00549 0.00326 0.00269 1.99678 0.57011 0.28719 0.52105 0.59225 0.32574 0.09012 0.06951 0.12109 0.01452 0.00809 0.01302 0.00727 0.00827 1.99664 0.64856 0.70189 0.68186 0.71063 0.61218 0.30891 0.32948 0.35118 0.00826 0.00174 0.00799 0.00857 0.00565 0.52483 0.33753 0.00227 0.00260 0.00641 0.52338 0.34682 0.00229 0.00516 0.00385 0.52581 0.34253 0.00635 0.00278 0.00246 1.99655 0.65011 0.69321 0.69829 0.70790 0.60445 0.29179 0.33578 0.34900 0.00616 0.00273 0.00957 0.00478 0.00918 0.52744 0.34986 0.00470 0.00413 0.00244 0.52512 0.35249 0.00215 0.00439 0.00474 0.52745 0.35329 0.00220 0.00343 0.00587 1.99656 0.65046 0.69925 0.68273 0.71627 0.60280 0.33300 0.29501 0.34877 0.01048 0.00251 0.00418 0.00704 0.00802 0.52793 0.35996 0.00615 0.00247 0.00264 0.52212 0.33199 0.00225 0.00224 0.00725 0.52624 0.36192 0.00380 0.00474 0.00270 1.99666 0.64895 0.67287 0.70543 0.71744 0.60931 0.28639 0.34606 0.35696 0.00973 0.00389 0.00361 0.00449 0.01031 0.52432 0.35392 0.00381 0.00505 0.00243 0.52039 0.32182 0.00218 0.00236 0.00718 0.52746 0.35565 0.00299 0.00529 0.00325 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 C H C N N N C H H H C C C C C H H H H H H B C H H H C H H H C H H H C H H H 0.037788 0.171292 0.068289 -0.265819 -0.071389 -0.316622 -0.237302 0.168906 0.183073 0.169164 -0.093777 -0.095384 -0.196495 -0.197799 -0.228550 0.095475 0.095502 0.095042 0.099208 0.110979 0.102918 0.374992 -0.373536 0.126364 0.118502 0.120063 -0.359503 0.111433 0.111116 0.107748 -0.357095 0.100856 0.134142 0.100607 -0.372099 0.110476 0.146075 0.105361 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.368237 -0.354898 -0.346708 -0.342936 -0.323146 0.038127 0.074556 0.147255 0.159567 0.182049 1.648843 1.661908 1.418856 1.788736 1.419844 1.148450 1.970336 1.386322 1.035150 0.988820 6.549145095145D+02 -4.5691 2.2365 -0.0949 5.0880 -121.8987 -100.1546 -97.3809 6.7335 7.1621 -2.3603 -15.4206 6.3235 9.0972 6.7335 7.1621 -2.3603 -1190.6914 30.2404 -443.9510 -369.9081 32.8713 -107.4366 -378.4885 16.1659 -143.9772 -3.1946 -9736.0664 -1174.1395 -4109.0842 417.7146 -1920.9017 333.9896 28.6181 -2081.7933 13.9359 -1766.0745 -2318.7889 -876.2126 1.1313 -688.0515 133.3130 0 -659.4541745 4.291E-9 8.869E-6 -11.4648588,4.7013494,6.7635094,5.0061703,5.3248623,-1.7547951 C01 [X(C12H22B1N3)] -1.7976321 0.8798897 -0.0373333 0.000018810 0.000020561 0.000001728 0.000001108 -0.000000797 0.000004794 -0.000024845 0.000000370 0.000016468 -0.000006800 -0.000021759 0.000009331 0.000012928 -0.000003417 -0.000029132 -0.000011788 0.000003938 0.000006375 0.000008322 -0.000000260 0.000002200 -0.000000784 -0.000001932 0.000004187 0.000001732 0.000002477 -0.000000831 -0.000000461 -0.000002897 -0.000003260 0.000026343 0.000028712 0.000010593 -0.000008102 -0.000003427 -0.000005232 -0.000017097 0.000000251 -0.000009109 -0.000001890 0.000000192 0.000001282 -0.000002340 0.000000961 -0.000018260 0.000005264 0.000004107 0.000000087 0.000002359 -0.000002992 0.000005637 0.000001057 0.000000972 -0.000000368 0.000000483 -0.000001360 -0.000000085 -0.000006210 -0.000005516 0.000003082 0.000003006 -0.000001477 0.000005001 -0.000005789 0.000004938 -0.000012750 0.000001827 -0.000012955 0.000007061 0.000002686 0.000003363 -0.000005536 -0.000002250 0.000002410 -0.000003468 -0.000000808 0.000008583 -0.000002461 0.000015404 0.000008621 0.000003570 -0.000003460 -0.000003158 0.000004956 -0.000002481 -0.000000308 0.000002059 0.000004818 -0.000005203 0.000000393 -0.000008896 -0.000008362 0.000005149 -0.000002303 -0.000001118 -0.000003625 -0.000001772 0.000004382 -0.000000393 0.000000184 0.000000022 0.000003959 0.000006702 -0.000028158 0.000016688 -0.000004470 0.000002355 -0.000002363 -0.000004456 0.000007312 -0.000008798 0.000003969 0.000000570 -0.000008929 196.9595 AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,14.2,15.2/rA:38nC3HC3NN2N2CHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;/rC:2.0166,.421,-.15;1.1482,.8455,.3268;3.2225,-.0485,.3434;2.06,.2122,-1.4786;3.2346,-.341,-1.8305;3.9234,-.5116,-.7509;1.055,.4982,-2.4834;.8294,1.566,-2.4996;1.4635,.1961,-3.4465;.1444,-.0677,-2.2781;4.733,-1.373,2.1859;3.5286,1.0423,2.8466;4.8205,-1.5864,3.7135;3.7467,.6038,4.3108;4.9591,-.3001,4.5238;5.654,-2.269,3.9313;3.9097,-2.1025,4.0506;3.8205,1.4991,4.9445;2.8525,.0622,4.6518;5.0523,-.5421,5.5885;5.8821,.2267,4.251;3.784,-.1429,1.8052;4.5909,2.1088,2.4636;4.4766,2.4338,1.4242;4.4684,2.9893,3.1072;5.6169,1.7518,2.5884;2.151,1.7193,2.7533;1.3309,1.0016,2.8721;2.0486,2.4672,3.5499;2.018,2.2451,1.8035;4.2564,-2.693,1.5492;3.2277,-2.9333,1.8436;4.2956,-2.6501,.4587;4.8954,-3.5211,1.8833;6.1434,-1.0574,1.6251;6.8066,-1.9116,1.815;6.1099,-.8858,.546;6.5979,-.1812,2.0979; Gaussian 16 GINC-IRENE3020 ZOUBRITL QHBcycloMe2_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 0 196.9595 AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,14.2,15.2/rA:38nC3HC3NN2N2CHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;/rC:2.0166,.421,-.15;1.1482,.8455,.3268;3.2225,-.0485,.3434;2.06,.2122,-1.4786;3.2346,-.341,-1.8305;3.9234,-.5116,-.7509;1.055,.4982,-2.4834;.8294,1.566,-2.4996;1.4635,.1961,-3.4465;.1444,-.0677,-2.2781;4.733,-1.373,2.1859;3.5286,1.0423,2.8466;4.8205,-1.5864,3.7135;3.7467,.6038,4.3108;4.9591,-.3001,4.5238;5.654,-2.269,3.9313;3.9097,-2.1025,4.0506;3.8205,1.4991,4.9445;2.8525,.0622,4.6518;5.0523,-.5421,5.5885;5.8821,.2267,4.251;3.784,-.1429,1.8052;4.5909,2.1088,2.4636;4.4766,2.4338,1.4242;4.4684,2.9893,3.1072;5.6169,1.7518,2.5884;2.151,1.7193,2.7533;1.3309,1.0016,2.8721;2.0486,2.4672,3.5499;2.018,2.2451,1.8035;4.2564,-2.693,1.5492;3.2277,-2.9333,1.8436;4.2956,-2.6501,.4587;4.8954,-3.5211,1.8833;6.1434,-1.0574,1.6251;6.8066,-1.9116,1.815;6.1099,-.8858,.546;6.5979,-.1812,2.0979; QHBcycloMe2_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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 6 22 5 7 6 8 9 10 13 22 31 35 14 22 23 27 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 1.0778 1.3849 1.3457 1.3796 1.5688 1.3451 1.4497 1.2919 1.0915 1.0889 1.0916 1.5449 1.5996 1.5412 1.5502 1.5439 1.5983 1.5532 1.5378 1.5266 1.0991 1.0998 1.5272 1.0994 1.0997 1.0958 1.0972 1.0951 1.0976 1.0935 1.0963 1.0975 1.0937 1.0966 1.092 1.098 1.098 1.0932 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 31 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 12 12 12 24 24 25 12 12 12 28 28 29 11 11 11 32 32 33 11 11 11 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 31 35 31 35 35 22 23 27 23 27 27 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 132.6468 121.5926 105.7286 105.8779 131.6084 122.4834 110.5006 129.1516 120.3477 107.5384 110.3396 110.276 107.3463 110.2278 109.6213 109.7276 109.606 112.036 107.9163 109.5296 112.1382 107.2882 107.8362 112.6296 109.404 108.0095 103.8376 115.4719 107.1828 114.4289 108.9464 108.7257 110.4425 107.929 106.0152 114.3635 108.9582 108.6106 110.3853 108.1027 106.077 110.6504 109.7182 110.424 109.4955 110.4199 106.0249 118.7134 120.3518 120.6624 111.4981 109.2674 112.9236 107.867 107.6442 107.4388 112.0454 109.8474 111.9174 107.3156 108.5386 106.9433 111.5251 111.5773 109.8922 108.0786 107.3988 108.2164 109.1842 111.1684 112.6086 108.1433 107.3007 108.2689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 31 31 31 35 35 35 13 13 31 31 35 35 13 13 13 22 22 22 35 35 35 13 13 13 22 22 22 31 31 31 22 22 22 23 23 23 27 27 27 14 14 23 23 27 27 14 14 14 22 22 22 27 27 27 14 14 14 22 22 22 23 23 23 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 178.1547 0.1734 0.2547 -177.7267 -179.1203 0.8544 -0.9335 179.0412 0.5315 178.7423 145.9075 -40.0467 -31.7906 142.2552 1.2839 -178.6934 60.105 179.4742 -61.2023 -119.9225 -0.5532 118.7702 -1.1014 -42.4286 -166.589 78.3005 -166.3545 69.4851 -45.6254 76.5012 -47.6592 -162.7697 -161.2223 24.7511 -39.6916 146.2818 78.534 -95.4926 66.3242 -172.698 -52.6589 -57.54 63.4377 -176.5231 -175.4403 -54.4626 65.5766 61.6591 -179.1125 -57.4171 -176.516 -57.2876 64.4078 -55.5355 63.6928 -174.6118 41.0972 165.1444 -79.7275 -73.8357 50.2114 165.3396 169.8138 -66.139 48.9892 161.8623 -24.209 -79.8839 94.0448 37.1392 -148.9321 179.1555 -61.7012 57.805 58.6981 177.8414 -62.6524 -63.9708 55.1725 174.6787 -70.1651 49.0152 167.6483 56.9219 176.1022 -65.2647 172.0475 -68.7722 49.8609 61.1945 -177.8789 -61.367 -175.4462 -54.5196 61.9923 -59.9747 60.952 177.4639 -60.2943 178.647 62.2696 176.4246 55.3659 -61.0115 60.8113 -60.2474 -176.6248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00193 0.00256 0.00299 0.00371 0.00434 0.00589 0.00693 0.00822 0.00869 0.01178 0.01556 0.01846 0.01928 0.02544 0.03226 0.03850 0.03945 0.03971 0.04041 0.04580 0.04637 0.04677 0.04731 0.04739 0.04762 0.04767 0.04866 0.04900 0.05276 0.05478 0.05521 0.05665 0.06092 0.06121 0.06390 0.06489 0.06594 0.07220 0.07607 0.08218 0.08818 0.10093 0.10357 0.10726 0.11849 0.11894 0.12120 0.12326 0.12465 0.13447 0.13603 0.13897 0.14263 0.14522 0.14767 0.15188 0.15326 0.15580 0.15637 0.15660 0.17222 0.17709 0.18151 0.19114 0.19529 0.20247 0.20913 0.22385 0.24915 0.27089 0.27337 0.27522 0.27606 0.28161 0.28557 0.29074 0.29813 0.30932 0.32647 0.32817 0.33302 0.33388 0.33411 0.33479 0.33532 0.33561 0.33709 0.33950 0.34079 0.34187 0.34336 0.34473 0.34631 0.34824 0.34921 0.35081 0.35187 0.35253 0.35860 0.36531 0.38420 0.39311 0.41795 0.44221 0.44878 0.55462 0.59336 Angle between NR and scaled steps= 0.21 degrees. Angle between quadratic step and forces= 83.30 degrees. 1 2 3 0.00966935 0.00019735 0.00000006 0.00019057 0.00000068 0.00000068 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 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 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 2.03681 2.61711 2.54295 2.60713 2.96452 2.54195 2.73944 2.44137 2.06263 2.05777 2.06282 2.91944 3.02271 2.91236 2.92954 2.91747 3.02037 2.93520 2.90606 2.88482 2.07704 2.07838 2.88603 2.07752 2.07805 2.07083 2.07348 2.06936 2.07408 2.06633 2.07166 2.07390 2.06683 2.07219 2.06363 2.07492 2.07488 2.06581 2.06827 2.31512 2.12219 1.84531 1.84792 2.29700 2.13774 1.92860 2.25412 2.10046 1.87690 1.92579 1.92468 1.87355 1.92384 1.91325 1.91511 1.91299 1.95540 1.88349 1.91165 1.95718 1.87253 1.88210 1.96576 1.90946 1.88512 1.81231 2.01537 1.87069 1.99716 1.90147 1.89762 1.92759 1.88372 1.85031 1.99602 1.90168 1.89561 1.92659 1.88675 1.85139 1.93121 1.91494 1.92726 1.91106 1.92719 1.85048 2.07194 2.10054 2.10596 1.94601 1.90708 1.97089 1.88263 1.87875 1.87516 1.95556 1.91720 1.95333 1.87301 1.89436 1.86651 1.94648 1.94739 1.91798 1.88633 1.87446 1.88873 1.90562 1.94025 1.96539 1.88746 1.87275 1.88965 3.10939 0.00303 0.00444 -3.10192 -3.12624 0.01491 -0.01629 3.12486 0.00928 3.11964 2.54657 -0.69895 -0.55485 2.48282 0.02241 -3.11879 1.04903 3.13242 -1.06818 -2.09304 -0.00966 2.07293 -0.01922 -0.74052 -2.90753 1.36660 -2.90343 1.21274 -0.79631 1.33520 -0.83181 -2.84087 -2.81386 0.43199 -0.69275 2.55310 1.37068 -1.66666 1.15758 -3.01415 -0.91907 -1.00426 1.10720 -3.08091 -3.06201 -0.95055 1.14453 1.07615 -3.12610 -1.00212 -3.08078 -0.99986 1.12413 -0.96928 1.11165 -3.04755 0.71728 2.88231 -1.39151 -1.28868 0.87635 2.88572 2.96381 -1.15434 0.85502 2.82503 -0.42253 -1.39424 1.64139 0.64820 -2.59936 3.12685 -1.07689 1.00889 1.02448 3.10392 -1.09349 -1.11650 0.96294 3.04872 -1.22461 0.85548 2.92601 0.99347 3.07356 -1.13908 3.00279 -1.20030 0.87024 1.06805 -3.10457 -1.07106 -3.06211 -0.95155 1.08197 -1.04676 1.06381 3.09733 -1.05233 3.11798 1.08681 3.07919 0.96632 -1.06485 1.06136 -1.05152 -3.08268 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -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 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.070582 0.009671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.339518e-07 0.000000 1.077832 0.000000 1.384916 2.258819 0.000000 1.345674 2.119488 2.176977 0.000000 2.210911 3.227190 2.193512 1.345144 0.000000 2.206097 3.271903 1.379636 2.127399 1.291918 0.000000 2.525003 2.833142 3.603890 1.449650 2.425150 3.499915 0.000000 2.870777 2.934185 4.051709 2.095116 3.141536 4.116740 1.091495 0.000000 3.350163 3.841768 4.185368 2.056340 2.456964 3.717279 1.088927 1.781955 0.000000 2.876287 2.937208 4.043224 2.094595 3.134443 4.100100 1.091595 1.785301 1.781869 0.000000 4.006674 4.607488 2.725922 4.804849 4.409241 3.165775 6.231508 6.769771 6.698905 6.533511 0.000000 3.413468 3.471947 2.747650 4.642603 4.886228 3.938660 5.901210 6.011857 6.677141 6.240820 2.778626 0.000000 5.178595 5.556070 4.034378 6.149273 5.899283 4.678745 7.544952 8.029283 8.106287 7.750600 1.544903 3.054629 0.000000 4.787994 4.762613 4.054654 6.042814 6.234567 5.186163 7.308727 7.471137 8.096573 7.539284 3.065260 1.543858 2.511432 0.000000 5.569753 5.783588 4.533709 6.685523 6.584233 5.379577 8.061031 8.358528 8.717261 8.336727 2.582225 2.580935 1.526580 1.527224 0.000000 6.092889 6.557052 4.869870 6.952725 6.539754 5.292069 8.364008 8.907326 8.835620 8.588260 2.167357 4.081500 1.099120 3.469195 2.170387 0.000000 5.253253 5.493952 4.293542 6.273108 6.176224 5.058223 7.589882 8.114900 8.214240 7.640054 2.165022 3.388903 1.099831 2.723738 2.138641 1.756336 0.000000 5.510907 5.375070 4.891081 6.783231 7.044822 6.040829 7.988989 8.022852 8.812619 8.254374 4.085547 2.166780 3.469352 1.099375 2.170421 4.311327 3.712028 0.000000 4.887209 4.714237 4.325690 6.183312 6.506062 5.537683 7.371083 7.582721 8.217679 7.441414 3.417175 2.162483 2.733454 1.099655 2.141335 3.715170 2.483003 1.757112 0.000000 6.562992 6.697212 5.576973 7.711493 7.641044 6.439213 9.067325 9.364535 9.749631 9.284170 3.517110 3.514221 2.158735 2.156461 1.095834 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2.192148 4.463644 3.464125 5.072240 4.742077 3.748201 3.653779 6.128948 5.198186 5.597387 5.017410 2.891463 5.172379 5.177901 6.232788 5.065404 5.381082 5.286672 6.386776 5.564062 1.092024 1.771480 0.000000 5.287850 5.960815 4.150748 5.768840 5.163666 4.115892 7.069045 7.849872 7.348585 7.198281 2.175384 4.860083 2.664171 4.922090 4.165412 2.517394 2.771439 5.977357 4.967693 4.756812 4.541532 3.557118 5.667837 5.987182 6.638202 5.368542 5.979160 5.842794 6.836739 6.444731 1.098001 1.768640 1.774198 0.000000 4.729396 5.500832 3.345520 5.283877 4.573347 3.297226 6.722517 7.220425 7.013830 7.225189 1.550248 3.569101 2.528091 3.964486 3.221601 2.650621 3.459036 4.790676 4.609234 4.143053 2.934748 2.536860 3.624664 3.873907 4.623701 3.016133 4.992283 5.381044 5.735473 5.287498 2.498400 3.473880 2.704010 2.773794 0.000000 5.678581 6.467947 4.299155 6.155387 5.339993 4.105671 7.573959 8.150876 7.789360 8.033620 2.174278 4.531626 2.766692 4.681873 3.653514 2.436139 3.664238 5.508572 5.251570 4.380981 3.370706 3.502091 4.636135 4.946143 5.581814 3.928691 5.978243 6.291949 6.695006 6.341092 2.680483 3.721955 2.947901 2.499565 1.097978 0.000000 4.352792 5.259635 3.013147 4.658970 3.769825 2.569529 6.053495 6.570421 6.220847 6.650728 2.195962 3.958994 3.490873 4.687998 4.182140 3.685242 4.313176 5.502372 5.326086 5.163686 3.875136 2.747204 3.866775 3.802414 4.926545 3.372153 5.227967 5.640229 6.063014 5.303504 2.776339 3.765975 2.532224 3.195022 1.093179 1.774294 0.000000 5.138418 5.821483 3.806424 5.791226 5.173888 3.921418 7.223133 7.580562 7.565979 7.798072 2.214882 3.387920 2.782772 3.693553 2.929985 2.934464 3.838098 4.317450 4.539782 3.834523 2.305340 2.829303 3.066821 3.433881 3.950352 2.222458 4.880187 5.453417 5.460595 5.191188 3.477523 4.358507 3.752753 3.754939 1.094480 1.765840 1.772866 0.000000 0.8712400 0.3763651 0.3047447 1 -659.454174530 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 6.83D+01 2.20D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 6.98D+00 5.47D-01. 114 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.29D-01 4.90D-02. 114 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.04D-03 6.61D-03. 114 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 8.83D-06 4.75D-04. 114 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.77D-08 2.27D-05. 83 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.21D-10 1.15D-06. 12 vectors produced by pass 7 Test12= 1.64D-14 1.00D-09 XBig12= 9.58D-13 6.93D-08. 3 vectors produced by pass 8 Test12= 1.64D-14 1.00D-09 XBig12= 3.96D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 782 with 117 vectors. Isotropic polarizability for W= 0.000000 171.81 Bohr**3. 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4D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 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 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 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 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ 1.99616 0.68646 0.76475 0.62602 0.67249 0.41454 0.25481 0.38095 0.11564 0.01769 0.01078 0.01093 0.00516 0.00583 0.52398 0.29190 0.00590 0.00380 0.00313 1.99698 0.67760 0.69042 0.60470 0.76796 0.52291 0.17445 0.36034 0.09172 0.01109 0.01249 0.00821 0.00646 0.00641 1.99703 0.78360 0.80641 0.87609 0.82901 0.73699 0.33601 0.52734 0.31113 0.01370 0.01790 0.01054 0.01033 0.00973 1.99732 0.84369 0.67873 0.71402 0.92511 0.81825 0.20033 0.41608 0.40689 0.01792 0.01691 0.01122 0.01187 0.01305 1.99756 0.82076 0.91124 0.71820 0.73096 0.88974 0.51525 0.47209 0.20484 0.00961 0.01892 0.01176 0.00786 0.00783 1.99620 0.66018 0.68522 0.74653 0.67935 0.56812 0.25380 0.34139 0.26407 0.00798 0.01255 0.00462 0.00907 0.00821 0.52690 0.29325 0.00211 0.00697 0.00187 0.52278 0.28308 0.00251 0.00265 0.00591 0.52677 0.29312 0.00546 0.00356 0.00193 1.99759 0.63918 0.68787 0.70686 0.67350 0.58013 0.28063 0.27209 0.21689 0.01056 0.00695 0.00728 0.00643 0.00781 1.99763 0.63940 0.65808 0.70794 0.70229 0.57992 0.22500 0.28961 0.25636 0.00964 0.00620 0.00799 0.00628 0.00904 1.99688 0.65041 0.70251 0.68975 0.68946 0.57353 0.33319 0.27487 0.24743 0.01008 0.00539 0.00827 0.00394 0.01079 1.99686 0.65036 0.69327 0.70396 0.68444 0.57291 0.28539 0.30118 0.27088 0.00789 0.00550 0.01046 0.00625 0.00845 1.99686 0.64779 0.69701 0.69377 0.70409 0.57680 0.28703 0.26951 0.31773 0.01088 0.00311 0.00643 0.00694 0.01060 0.52996 0.36335 0.00494 0.00401 0.00226 0.53010 0.36316 0.00537 0.00330 0.00257 0.53015 0.36361 0.00225 0.00528 0.00366 0.52987 0.35970 0.00524 0.00333 0.00266 0.53108 0.34677 0.00228 0.00241 0.00648 0.52930 0.35634 0.00549 0.00326 0.00269 1.99678 0.57011 0.28719 0.52105 0.59225 0.32574 0.09012 0.06951 0.12109 0.01452 0.00809 0.01302 0.00727 0.00827 1.99664 0.64856 0.70189 0.68186 0.71063 0.61218 0.30891 0.32948 0.35118 0.00826 0.00174 0.00799 0.00857 0.00565 0.52483 0.33753 0.00227 0.00260 0.00641 0.52338 0.34682 0.00229 0.00516 0.00385 0.52581 0.34253 0.00635 0.00278 0.00246 1.99655 0.65011 0.69321 0.69829 0.70790 0.60445 0.29179 0.33578 0.34900 0.00616 0.00273 0.00957 0.00478 0.00918 0.52744 0.34986 0.00470 0.00413 0.00244 0.52512 0.35249 0.00215 0.00439 0.00474 0.52745 0.35329 0.00220 0.00343 0.00587 1.99656 0.65046 0.69925 0.68273 0.71627 0.60280 0.33300 0.29501 0.34877 0.01048 0.00251 0.00418 0.00704 0.00802 0.52793 0.35996 0.00615 0.00247 0.00264 0.52212 0.33199 0.00225 0.00224 0.00725 0.52624 0.36192 0.00380 0.00474 0.00270 1.99666 0.64895 0.67287 0.70543 0.71744 0.60931 0.28639 0.34606 0.35696 0.00973 0.00389 0.00361 0.00449 0.01031 0.52432 0.35392 0.00381 0.00505 0.00243 0.52039 0.32182 0.00218 0.00236 0.00718 0.52746 0.35565 0.00299 0.00529 0.00325 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 C H C N N N C H H H C C C C C H H H H H H B C H H H C H H H C H H H C H H H 0.037789 0.171292 0.068288 -0.265819 -0.071389 -0.316623 -0.237302 0.168906 0.183073 0.169164 -0.093777 -0.095384 -0.196495 -0.197799 -0.228550 0.095475 0.095502 0.095042 0.099208 0.110979 0.102918 0.374992 -0.373536 0.126364 0.118502 0.120063 -0.359503 0.111433 0.111116 0.107748 -0.357095 0.100856 0.134142 0.100607 -0.372099 0.110476 0.146075 0.105361 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 12 13 14 15 22 23 27 31 35 C C N N N C C C C C C B C C C C 0.209081 0.068288 -0.265819 -0.071389 -0.316623 0.283842 -0.093777 -0.095384 -0.005519 -0.003549 -0.014653 0.374992 -0.008607 -0.029207 -0.021490 -0.010188 0.00000 167.892 -19.203 152.913 21.953 1.917 194.639 172.462 -13.600 150.033 7.371 2.754 179.831 -8.6866 -0.0009 -0.0006 0.0001 5.7131 7.7291 27.9206 46.8521 69.2486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6038 46.8124 69.2106 93.3453 126.0494 134.1553 176.0057 189.2779 223.2053 225.9593 242.6911 249.9092 281.0927 296.4068 300.3873 307.2453 319.5197 325.5814 371.9392 379.6991 396.1781 427.0865 465.4103 499.9755 517.0890 567.0610 655.6247 704.5001 710.7225 755.9323 779.6911 795.0174 859.1729 883.1422 892.8790 916.2239 935.4501 959.3154 966.6035 977.9489 987.0308 1005.0892 1021.9693 1041.6097 1050.0537 1061.6350 1081.1426 1089.1537 1095.5018 1104.3038 1159.3426 1187.5926 1192.4018 1200.5300 1220.6233 1228.0482 1244.6222 1273.0963 1294.5911 1327.8100 1336.8696 1339.8901 1378.8284 1393.9611 1403.0277 1407.4822 1408.3727 1413.7797 1431.1953 1438.0815 1463.4489 1492.4803 1497.6199 1498.0082 1499.5676 1500.2202 1504.7026 1509.9855 1516.6127 1517.1069 1518.7477 1525.1327 1528.6268 1533.9668 1537.3868 1581.8253 3023.5909 3025.7452 3038.5004 3040.7734 3041.2736 3046.2447 3055.3593 3067.1201 3074.8828 3091.5158 3104.1703 3106.9160 3109.9656 3121.2450 3124.4490 3143.2803 3152.2756 3161.1394 3165.5828 3177.9006 3211.4356 3327.4223 1.2424 2.4042 3.8736 3.6962 2.7069 3.2319 1.8095 2.8336 1.9576 3.0852 2.3202 1.3978 1.3903 1.5230 2.0307 2.3766 1.4347 2.0483 2.2947 2.2581 2.9792 1.9629 3.1696 2.7456 2.5888 2.1604 4.6551 7.4715 4.3028 6.1083 2.7524 2.9913 1.4148 1.5542 2.3295 3.1648 2.0252 1.8723 1.8679 1.5192 1.5063 1.6276 1.4783 1.5014 2.1844 1.9601 3.3464 1.7196 1.5901 2.5414 1.3174 1.8113 1.7828 2.7996 2.3901 2.2755 1.5061 3.0644 4.0184 2.9401 1.5960 2.4382 1.4094 1.5414 1.6129 1.2884 4.2365 1.2248 1.2272 1.2330 1.3413 1.0660 1.6499 1.0757 1.0392 1.0766 1.0479 1.0650 1.0754 1.0527 1.0681 1.0586 1.0698 1.3214 1.4249 4.7794 1.0601 1.0601 1.0400 1.0400 1.0399 1.0402 1.0738 1.1036 1.0901 1.0335 1.1028 1.1009 1.1008 1.0965 1.0977 1.1006 1.0998 1.1016 1.0989 1.1070 1.1047 1.0999 0.0006 0.0031 0.0109 0.0190 0.0253 0.0343 0.0330 0.0598 0.0575 0.0928 0.0805 0.0514 0.0647 0.0788 0.1080 0.1322 0.0863 0.1279 0.1870 0.1918 0.2755 0.2110 0.4045 0.4044 0.4078 0.4093 1.1789 2.1848 1.2806 2.0565 0.9858 1.1140 0.6153 0.7142 1.0942 1.5653 1.0441 1.0152 1.0283 0.8560 0.8646 0.9688 0.9097 0.9597 1.4191 1.3016 2.3046 1.2019 1.1243 1.8260 1.0432 1.5052 1.4935 2.3773 2.0981 2.0219 1.3746 2.9263 3.9680 3.0542 1.6806 2.5791 1.5787 1.7647 1.8706 1.5038 4.9510 1.4424 1.4811 1.5024 1.6925 1.3990 2.1803 1.4222 1.3768 1.4276 1.3980 1.4307 1.4573 1.4275 1.4515 1.4508 1.4728 1.8320 1.9843 7.0459 5.7102 5.7180 5.6572 5.6655 5.6671 5.6870 5.9061 6.1166 6.0727 5.8198 6.2609 6.2612 6.2730 6.2940 6.3136 6.4071 6.4388 6.4856 6.4883 6.5867 6.7123 7.1748 1.7234 5.1439 5.6518 1.1909 0.9700 2.7373 0.3580 1.1381 1.1843 0.6416 1.4847 0.6417 0.8589 0.0786 0.0699 0.1298 0.5572 0.9131 0.5246 0.1995 5.2188 0.6103 0.2149 2.1890 0.5063 0.9696 0.2302 6.9241 1.5678 8.7904 9.9517 0.5349 21.6773 9.6565 1.9206 94.3964 0.9210 8.3056 1.0365 6.3346 50.0973 19.1102 3.1797 22.9233 12.4904 33.9821 4.2196 3.4168 1.1172 10.4175 0.0119 101.3626 14.4726 4.1731 1.5906 7.0717 0.2172 4.7439 12.8859 12.6483 8.7508 37.2256 5.2783 1.8740 1.3058 2.2418 16.4450 10.6702 16.3464 7.0723 3.1387 0.8897 12.5452 3.7395 13.2932 0.9434 1.2950 1.3101 11.9441 5.3975 6.8288 6.8911 30.2956 18.8017 3.2741 89.4646 41.0732 55.4820 63.4593 98.1490 13.3523 26.9873 11.0957 39.3534 103.5150 40.6660 61.4038 52.4858 44.9882 54.4675 29.6837 36.8989 26.6172 15.7592 22.2935 10.2665 1.0655 1.1075 0.01 0.01 -0.00 0.01 0.04 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 0.00 -0.02 -0.05 0.01 0.04 0.09 -0.02 0.48 0.18 -0.35 -0.16 -0.40 0.05 -0.18 0.53 0.25 0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 0.00 0.00 -0.00 0.00 0.02 0.02 -0.01 0.04 0.02 -0.00 0.04 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.03 0.02 -0.01 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.03 0.01 -0.01 -0.05 0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.02 -0.02 -0.03 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AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,14.2,15.2/rA:38nC3HC3NN2N2CHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;/rC:2.0166,.421,-.15;1.1482,.8455,.3268;3.2225,-.0485,.3434;2.06,.2122,-1.4786;3.2346,-.341,-1.8305;3.9234,-.5116,-.7509;1.055,.4982,-2.4834;.8294,1.566,-2.4996;1.4635,.1961,-3.4465;.1444,-.0677,-2.2781;4.733,-1.373,2.1859;3.5286,1.0423,2.8466;4.8205,-1.5864,3.7135;3.7467,.6038,4.3108;4.9591,-.3001,4.5238;5.654,-2.269,3.9313;3.9097,-2.1025,4.0506;3.8205,1.4991,4.9445;2.8525,.0622,4.6518;5.0523,-.5421,5.5885;5.8821,.2267,4.251;3.784,-.1429,1.8052;4.5909,2.1088,2.4636;4.4766,2.4338,1.4242;4.4684,2.9893,3.1072;5.6169,1.7518,2.5884;2.151,1.7193,2.7533;1.3309,1.0016,2.8721;2.0486,2.4672,3.5499;2.018,2.2451,1.8035;4.2564,-2.693,1.5492;3.2277,-2.9333,1.8436;4.2956,-2.6501,.4587;4.8954,-3.5211,1.8833;6.1434,-1.0574,1.6251;6.8066,-1.9116,1.815;6.1099,-.8858,.546;6.5979,-.1812,2.0979; Gaussian 16 GINC-IRENE3020 ZOUBRITL QHBcycloMe2 ES64L-G16RevC.01 15-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 0 196.9595 AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,14.2,15.2/rA:38nC3HC3NN2N2CHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;/rC:2.0166,.421,-.15;1.1482,.8455,.3268;3.2225,-.0485,.3434;2.06,.2122,-1.4786;3.2346,-.341,-1.8305;3.9234,-.5116,-.7509;1.055,.4982,-2.4834;.8294,1.566,-2.4996;1.4635,.1961,-3.4465;.1444,-.0677,-2.2781;4.733,-1.373,2.1859;3.5286,1.0423,2.8466;4.8205,-1.5864,3.7135;3.7467,.6038,4.3108;4.9591,-.3001,4.5238;5.654,-2.269,3.9313;3.9097,-2.1025,4.0506;3.8205,1.4991,4.9445;2.8525,.0622,4.6518;5.0523,-.5421,5.5885;5.8821,.2267,4.251;3.784,-.1429,1.8052;4.5909,2.1088,2.4636;4.4766,2.4338,1.4242;4.4684,2.9893,3.1072;5.6169,1.7518,2.5884;2.151,1.7193,2.7533;1.3309,1.0016,2.8721;2.0486,2.4672,3.5499;2.018,2.2451,1.8035;4.2564,-2.693,1.5492;3.2277,-2.9333,1.8436;4.2956,-2.6501,.4587;4.8954,-3.5211,1.8833;6.1434,-1.0574,1.6251;6.8066,-1.9116,1.815;6.1099,-.8858,.546;6.5979,-.1812,2.0979; NProcShared=64 Mem=60GB OldChk=QHBcycloMe2_DZ.chk Chk=QHBcycloMe2.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 QHBcycloMe2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcycloMe2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00194 0.00261 0.00307 0.00372 0.00438 0.00590 0.00712 0.00818 0.00869 0.01179 0.01556 0.01850 0.01904 0.02544 0.03228 0.03851 0.03945 0.03971 0.04040 0.04580 0.04637 0.04678 0.04729 0.04740 0.04762 0.04769 0.04866 0.04900 0.05277 0.05479 0.05519 0.05651 0.06098 0.06209 0.06392 0.06489 0.06593 0.07221 0.07606 0.08218 0.08817 0.10072 0.10365 0.10724 0.11845 0.11892 0.12121 0.12325 0.12464 0.13347 0.13599 0.13889 0.14254 0.14521 0.14840 0.15186 0.15333 0.15518 0.15641 0.15651 0.17221 0.17710 0.18155 0.19088 0.19616 0.20250 0.20927 0.22399 0.24914 0.27089 0.27337 0.27526 0.27602 0.28163 0.28595 0.29080 0.29817 0.31021 0.32647 0.32817 0.33303 0.33390 0.33420 0.33480 0.33532 0.33569 0.33717 0.33950 0.34090 0.34230 0.34342 0.34475 0.34630 0.34822 0.34920 0.35085 0.35218 0.35260 0.35860 0.36590 0.38374 0.39330 0.41637 0.44023 0.44889 0.55497 0.59493 -3.86606055e-12 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 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 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 2.03404 2.61274 2.53991 2.60271 2.96446 2.53358 2.74050 2.43682 2.06015 2.05588 2.06068 2.91701 3.01720 2.91007 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1.87695 1.95522 1.91399 1.95459 1.87295 1.89571 1.86754 1.94668 1.94928 1.91574 1.88693 1.87495 1.88774 1.90247 1.94284 1.96499 1.88722 1.87462 1.88897 3.11333 0.01131 0.00381 -3.09820 -3.13001 0.00601 -0.01613 3.11990 0.01018 3.11648 2.50888 -0.72982 -0.58745 2.45703 0.02285 -3.11372 1.00995 3.09211 -1.10845 -2.13771 -0.05555 2.02708 -0.02009 -0.74464 -2.90998 1.36426 -2.90528 1.21257 -0.79638 1.33351 -0.83183 -2.84078 -2.80351 0.43571 -0.68457 2.55464 1.38179 -1.66218 1.16650 -3.00299 -0.90943 -0.99245 1.12125 -3.06837 -3.05488 -0.94119 1.15238 1.07899 -3.12398 -0.99927 -3.07880 -0.99858 1.12613 -0.96559 1.11463 -3.04385 0.71367 2.87794 -1.39604 -1.29129 0.87298 2.88219 2.96163 -1.15729 0.85193 2.81786 -0.42274 -1.40216 1.64044 0.64024 -2.60035 3.13173 -1.07362 1.01197 1.02938 3.10721 -1.09038 -1.11230 0.96553 3.05112 -1.22094 0.85673 2.92724 0.99835 3.07602 -1.13665 3.00716 -1.19836 0.87216 1.06929 -3.10419 -1.07077 -3.06388 -0.95417 1.07925 -1.04649 1.06322 3.09664 -1.04883 3.12246 1.09119 3.08453 0.97264 -1.05864 1.06515 -1.04674 -3.07801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000085 0.000015 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.638740e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 6 22 5 7 6 8 9 10 13 22 31 35 14 22 23 27 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 1.0764 1.3826 1.3441 1.3773 1.5687 1.3407 1.4502 1.2895 1.0902 1.0879 1.0905 1.5436 1.5966 1.5399 1.5491 1.5425 1.5952 1.5525 1.5366 1.5249 1.098 1.0987 1.5255 1.0982 1.0985 1.0947 1.0959 1.0941 1.0966 1.0921 1.0953 1.0966 1.0926 1.0957 1.091 1.0971 1.097 1.092 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 31 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 12 12 12 24 24 25 12 12 12 28 28 29 11 11 11 32 32 33 11 11 11 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 31 35 31 35 35 22 23 27 23 27 27 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 132.6173 121.5851 105.7731 105.8651 131.3772 122.7193 110.3762 129.0058 120.6173 107.7486 110.2214 110.0966 107.4559 110.1691 109.5933 109.9063 109.5812 111.9367 107.8989 109.4293 112.0964 107.5028 107.8828 112.6621 109.3797 107.987 103.7879 115.5293 107.1834 114.4175 108.8172 108.7273 110.4526 108.0133 106.0678 114.3856 108.8582 108.5885 110.399 108.1449 106.1246 110.6538 109.6831 110.4458 109.4727 110.4495 106.0268 118.8061 120.2227 120.7331 111.5429 109.0508 112.9363 107.8829 107.691 107.5412 112.0257 109.6635 111.9899 107.3122 108.6164 107.0022 111.5363 111.6855 109.7639 108.1133 107.4269 108.1598 109.0038 111.3166 112.5859 108.13 107.4079 108.2299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 31 31 31 35 35 35 13 13 31 31 35 35 13 13 13 22 22 22 35 35 35 13 13 13 22 22 22 31 31 31 22 22 22 23 23 23 27 27 27 14 14 23 23 27 27 14 14 14 22 22 22 27 27 27 14 14 14 22 22 22 23 23 23 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 178.3805 0.648 0.2185 -177.5141 -179.3363 0.3447 -0.9239 178.757 0.5833 178.5611 143.7497 -41.8142 -33.6576 140.7784 1.3089 -178.403 57.8665 177.1658 -63.5083 -122.481 -3.1817 116.1442 -1.151 -42.6646 -166.7292 78.1663 -166.4599 69.4755 -45.629 76.4046 -47.66 -162.7645 -160.6296 24.9637 -39.2235 146.3698 79.1703 -95.2364 66.8352 -172.059 -52.1064 -56.8634 64.2424 -175.805 -175.0318 -53.9261 66.0265 61.8214 -178.9909 -57.2542 -176.4022 -57.2144 64.5223 -55.3243 63.8634 -174.3999 40.8903 164.8937 -79.987 -73.9853 50.018 165.1374 169.6891 -66.3076 48.8118 161.4516 -24.2208 -80.3374 93.9902 36.6834 -148.989 179.4352 -61.5139 57.9816 58.9792 178.0301 -62.4744 -63.7301 55.3208 174.8163 -69.955 49.0865 167.7182 57.201 176.2425 -65.1258 172.2975 -68.661 49.9707 61.2657 -177.8569 -61.3506 -175.5471 -54.6697 61.8366 -59.9594 60.9181 177.4243 -60.0939 178.9038 62.5203 176.7302 55.7279 -60.6556 61.0285 -59.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 38 38 38 1.00e+00 60 F 0.000000 1.077832 0.000000 1.384916 2.258819 0.000000 1.345674 2.119488 2.176977 0.000000 2.210911 3.227190 2.193512 1.345144 0.000000 2.206097 3.271903 1.379636 2.127399 1.291918 0.000000 2.525003 2.833142 3.603890 1.449650 2.425150 3.499915 0.000000 2.870777 2.934185 4.051709 2.095116 3.141536 4.116740 1.091495 0.000000 3.350163 3.841768 4.185368 2.056340 2.456964 3.717279 1.088927 1.781955 0.000000 2.876287 2.937208 4.043224 2.094595 3.134443 4.100100 1.091595 1.785301 1.781869 0.000000 4.006674 4.607488 2.725922 4.804849 4.409241 3.165775 6.231508 6.769771 6.698905 6.533511 0.000000 3.413468 3.471947 2.747650 4.642603 4.886228 3.938660 5.901210 6.011857 6.677141 6.240820 2.778626 0.000000 5.178595 5.556070 4.034378 6.149273 5.899283 4.678745 7.544952 8.029283 8.106287 7.750600 1.544903 3.054629 0.000000 4.787994 4.762613 4.054654 6.042814 6.234567 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|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 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|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 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|14 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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|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 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88457 0.24193 0.19105 0.20761 0.75947 0.53270 0.46920 0.47373 0.46112 0.23100 0.33990 0.10385 0.41126 0.12734 0.05945 0.00116 0.02498 0.01694 0.01654 0.00849 0.00935 0.27007 0.47660 0.03287 -0.05527 0.01169 0.00779 0.00666 1.10448 0.88456 0.21350 0.18243 0.23631 0.75677 0.50031 0.45615 0.54307 0.49986 0.19790 0.37171 0.16443 0.10979 0.13974 0.05816 0.12905 0.01920 0.02031 0.01332 0.00992 0.01003 1.09538 0.89595 0.24994 0.28134 0.25939 0.86779 0.58433 0.63834 0.59555 0.61398 0.30473 0.49469 0.30787 -0.32185 -0.13286 -0.08202 -0.07152 0.01249 0.01450 0.00855 0.00829 0.00810 1.09594 0.89540 0.20780 0.22615 0.29936 0.93416 0.50308 0.52805 0.65880 0.80922 0.15945 0.37685 0.31356 -0.36240 0.03498 0.02769 0.12808 0.01577 0.01463 0.00910 0.00962 0.01060 1.09581 0.89546 0.29659 0.22589 0.22576 0.91439 0.65317 0.52464 0.52928 0.78956 0.40736 0.41881 0.17584 0.03202 -0.04743 -0.05246 0.07254 0.00749 0.01777 0.00993 0.00631 0.00638 1.10433 0.88494 0.20535 0.22917 0.20541 0.73901 0.50018 0.54313 0.49937 0.48689 0.23532 0.33371 0.24879 0.07366 -0.00128 0.01595 -0.00046 0.01082 0.01772 0.00607 0.01137 0.01266 0.27125 0.47726 0.03660 -0.00367 0.00476 0.01305 0.00407 0.26978 0.46704 0.02450 0.00100 0.00521 0.00539 0.01137 0.27118 0.47719 0.03393 -0.00568 0.00998 0.00774 0.00412 1.10438 0.88509 0.20777 0.21453 0.20295 0.71986 0.50969 0.51794 0.49566 0.52386 0.31303 0.31814 0.27244 -0.46389 -0.00656 0.07441 -0.09545 0.01762 0.01216 0.01287 0.01091 0.01348 1.10439 0.88507 0.19690 0.21523 0.21320 0.72008 0.48679 0.52008 0.51460 0.52782 0.28683 0.33351 0.29300 -0.56857 0.02722 0.04219 -0.04182 0.01636 0.01101 0.01376 0.01112 0.01509 1.10436 0.88493 0.21570 0.21020 0.20880 0.73562 0.51008 0.50284 0.50568 0.46950 0.36637 0.27857 0.20396 -0.06346 0.04626 -0.05394 0.00203 0.01592 0.00857 0.01313 0.00613 0.01616 1.10436 0.88493 0.21155 0.21574 0.20736 0.73532 0.50700 0.51140 0.50028 0.47117 0.29079 0.30795 0.24279 0.05649 -0.06963 0.02706 0.03758 0.01217 0.00891 0.01610 0.01005 0.01277 1.10431 0.88497 0.21262 0.21082 0.21554 0.73222 0.50948 0.51141 0.50951 0.47376 0.27947 0.23438 0.34961 0.13912 -0.06752 -0.00600 0.05028 0.01624 0.00504 0.01002 0.01136 0.01628 0.27398 0.47666 0.06715 -0.01199 0.00917 0.00749 0.00449 0.27419 0.47957 0.05946 -0.00506 0.01007 0.00600 0.00495 0.27407 0.47711 0.06764 -0.00268 0.00444 0.00983 0.00684 0.27407 0.47948 0.05486 0.00181 0.00969 0.00621 0.00507 0.27371 0.48462 0.04062 -0.04516 0.00473 0.00501 0.01212 0.27436 0.47998 0.06525 0.01658 0.01030 0.00647 0.00537 1.13287 0.85362 0.08981 0.17055 0.19206 0.66320 0.20155 0.35335 0.39998 0.32023 0.01541 -0.00372 -0.00728 -0.28324 0.01071 0.11277 0.05319 0.02973 0.01644 0.02878 0.01523 0.01711 1.10432 0.88486 0.21466 0.20750 0.21846 0.73405 0.50848 0.49562 0.51402 0.50220 0.29299 0.31804 0.35398 0.29550 0.03742 0.00389 0.03623 0.01155 0.00272 0.01144 0.01222 0.00819 0.27178 0.47414 0.04043 -0.01323 0.00477 0.00529 0.01200 0.27061 0.47818 0.04886 -0.00919 0.00474 0.00967 0.00753 0.27291 0.47720 0.06171 0.02104 0.01200 0.00585 0.00516 1.10430 0.88493 0.21075 0.21353 0.21784 0.73387 0.50295 0.50502 0.51164 0.49137 0.25736 0.33398 0.35483 0.16415 -0.03467 0.04552 0.00529 0.00858 0.00438 0.01351 0.00735 0.01318 0.27249 0.48266 0.04853 0.00253 0.00897 0.00796 0.00495 0.27157 0.47746 0.05771 0.00213 0.00448 0.00838 0.00903 0.27351 0.47701 0.07864 -0.00168 0.00469 0.00671 0.01118 1.10431 0.88492 0.21450 0.20716 0.22015 0.73469 0.50572 0.49658 0.51733 0.49061 0.33055 0.27331 0.33632 0.19583 0.01127 -0.00718 -0.00931 0.01484 0.00351 0.00641 0.01043 0.01140 0.27230 0.48825 0.05320 -0.00838 0.01164 0.00504 0.00537 0.27204 0.46621 0.04921 0.00013 0.00481 0.00470 0.01356 0.27170 0.48239 0.06430 0.00002 0.00727 0.00900 0.00556 1.10432 0.88485 0.20342 0.21697 0.22089 0.73408 0.48993 0.51059 0.51844 0.49970 0.27634 0.33956 0.34959 0.31097 0.06222 -0.01760 0.00802 0.01359 0.00585 0.00514 0.00661 0.01475 0.27096 0.48052 0.05762 -0.00462 0.00717 0.00967 0.00507 0.27104 0.46187 0.03227 0.00291 0.00452 0.00501 0.01350 0.27328 0.48298 0.06815 0.00921 0.00602 0.01020 0.00668 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 C H C N N N C H H H C C C C C H H H H H H B C H H H C H H H C H H H C H H H -0.676046 0.249584 -0.621015 0.367027 0.104106 -0.205090 -0.362095 0.196675 0.215699 0.201536 0.139096 0.176144 -0.187412 -0.302150 -0.402920 0.173050 0.170822 0.162751 0.168806 0.224346 0.141684 0.617653 -0.768333 0.204818 0.189593 0.144124 -0.549672 0.171911 0.169250 0.149940 -0.553355 0.172590 0.189337 0.159778 -0.758205 0.173610 0.208881 0.143479 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.376612 -0.363373 -0.354527 -0.351981 -0.330946 0.026193 0.036896 0.044940 0.047360 0.054260 1.661113 1.732548 1.413709 1.777066 1.428012 0.975900 0.227196 0.169819 0.588697 0.263796 6.565899544195D+02 -4.7282 2.1719 0.2345 5.2084 -124.5041 -101.9808 -99.1461 6.5425 8.8955 -2.4369 -15.9605 6.5629 9.3976 6.5425 8.8955 -2.4369 -1215.4195 29.9972 -445.5552 -376.8719 31.9420 -101.3714 -384.9285 15.8237 -146.2193 -3.4348 -9951.2662 -1206.1754 -4166.4304 414.9090 -1912.5337 334.4298 27.3637 -2090.9072 10.1645 -1802.2843 -2357.3333 -892.1224 -0.2712 -697.4629 133.5522 0 -659.5950849 5.554E-9 2.633E-7 -11.866208,4.8793409,6.9868672,4.8642208,6.6135888,-1.8117405 C01 [X(C12H22B1N3)] -1.8602078 0.854478 0.0922497 0.000000212 -0.000000252 -0.000000288 0.000000142 -0.000000090 -0.000000341 0.000000048 -0.000000099 -0.000000135 0.000000306 -0.000000464 -0.000000092 0.000000187 -0.000000374 0.000000374 -0.000000072 -0.000000254 -0.000000206 0.000000146 -0.000000393 -0.000000107 0.000000394 -0.000000445 -0.000000461 0.000000345 -0.000000618 -0.000000172 0.000000322 -0.000000406 -0.000000261 -0.000000069 0.000000074 0.000000252 0.000000001 0.000000153 -0.000000189 -0.000000245 0.000000231 0.000000301 -0.000000127 0.000000352 -0.000000095 -0.000000185 0.000000349 0.000000081 -0.000000284 0.000000238 0.000000426 -0.000000226 0.000000340 0.000000288 -0.000000119 0.000000440 -0.000000235 -0.000000156 0.000000482 -0.000000077 -0.000000273 0.000000488 0.000000114 -0.000000185 0.000000198 0.000000166 -0.000000034 -0.000000050 0.000000027 0.000000093 0.000000047 -0.000000255 0.000000156 -0.000000081 -0.000000288 0.000000065 0.000000134 -0.000000395 0.000000002 0.000000018 -0.000000146 0.000000027 0.000000253 -0.000000327 0.000000036 0.000000320 -0.000000288 0.000000044 0.000000325 -0.000000481 0.000000134 0.000000129 -0.000000351 -0.000000130 0.000000015 0.000000390 -0.000000139 0.000000059 0.000000359 -0.000000052 -0.000000368 0.000000454 -0.000000210 -0.000000011 0.000000551 -0.000000032 -0.000000147 0.000000302 -0.000000138 -0.000000129 0.000000461 0.000000077 -0.000000332 0.000000461 -0.000000060 -0.000000131 0.000000183 196.9595 AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,14.2,15.2/rA:38nC3HC3NN2N2CHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;/rC:2.0139,.4033,-.1443;1.1387,.8014,.3396;3.2317,-.0382,.3391;2.0574,.2117,-1.4739;3.2418,-.3039,-1.8328;3.9394,-.4696,-.7609;1.0361,.4784,-2.4684;.7511,1.5302,-2.4399;1.4592,.2413,-3.4423;.1622,-.1482,-2.2872;4.7335,-1.3687,2.1826;3.537,1.0466,2.8401;4.806,-1.5872,3.7089;3.744,.6063,4.3039;4.9471,-.3056,4.5232;5.6331,-2.2748,3.9294;3.8901,-2.0984,4.036;3.8216,1.501,4.936;2.8445,.0726,4.6397;5.0294,-.5517,5.5866;5.875,.2148,4.2603;3.7935,-.1359,1.8005;4.6065,2.1075,2.465;4.4981,2.438,1.4277;4.4835,2.9841,3.1123;5.6287,1.7449,2.5927;2.1646,1.7304,2.7398;1.3411,1.0178,2.8572;2.0656,2.4775,3.5363;2.038,2.2565,1.7907;4.2553,-2.6832,1.5385;3.2206,-2.9137,1.8155;4.3142,-2.6434,.4498;4.8812,-3.5151,1.8846;6.1506,-1.0602,1.6383;6.8025,-1.9212,1.831;6.1321,-.8825,.561;6.6056,-.1911,2.1205; Gaussian 16 GINC-IRENE3020 ZOUBRITL QHBcycloMe2 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 0 196.9595 AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,14.2,15.2/rA:38nC3HC3NN2N2CHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;/rC:2.0139,.4033,-.1443;1.1387,.8014,.3396;3.2317,-.0382,.3391;2.0574,.2117,-1.4739;3.2418,-.3039,-1.8328;3.9394,-.4696,-.7609;1.0361,.4784,-2.4684;.7511,1.5302,-2.4399;1.4592,.2413,-3.4423;.1622,-.1482,-2.2872;4.7335,-1.3687,2.1826;3.537,1.0466,2.8401;4.806,-1.5872,3.7089;3.744,.6063,4.3039;4.9471,-.3056,4.5232;5.6331,-2.2748,3.9294;3.8901,-2.0984,4.036;3.8216,1.501,4.936;2.8445,.0726,4.6396;5.0294,-.5517,5.5866;5.875,.2148,4.2603;3.7935,-.1359,1.8005;4.6065,2.1075,2.465;4.4981,2.438,1.4277;4.4835,2.9841,3.1123;5.6287,1.7449,2.5927;2.1646,1.7304,2.7398;1.3411,1.0178,2.8572;2.0656,2.4775,3.5363;2.038,2.2565,1.7907;4.2553,-2.6832,1.5385;3.2206,-2.9137,1.8155;4.3142,-2.6434,.4498;4.8812,-3.5151,1.8846;6.1506,-1.0602,1.6383;6.8025,-1.9212,1.831;6.1321,-.8825,.561;6.6056,-.1911,2.1205; QHBcycloMe2 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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 6 22 5 7 6 8 9 10 13 22 31 35 14 22 23 27 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 1.0764 1.3826 1.3441 1.3773 1.5687 1.3407 1.4502 1.2895 1.0902 1.0879 1.0905 1.5436 1.5966 1.5399 1.5491 1.5425 1.5952 1.5525 1.5366 1.5249 1.098 1.0987 1.5255 1.0982 1.0985 1.0947 1.0959 1.0941 1.0966 1.0921 1.0953 1.0966 1.0926 1.0957 1.091 1.0971 1.097 1.092 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 31 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 12 12 12 24 24 25 12 12 12 28 28 29 11 11 11 32 32 33 11 11 11 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 31 35 31 35 35 22 23 27 23 27 27 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 132.6173 121.5851 105.7731 105.8651 131.3772 122.7193 110.3762 129.0058 120.6173 107.7486 110.2214 110.0966 107.4559 110.1691 109.5933 109.9063 109.5812 111.9367 107.8989 109.4293 112.0964 107.5028 107.8828 112.6621 109.3797 107.987 103.7879 115.5293 107.1834 114.4175 108.8172 108.7273 110.4526 108.0133 106.0678 114.3856 108.8582 108.5885 110.399 108.1449 106.1246 110.6538 109.6831 110.4458 109.4727 110.4495 106.0268 118.8061 120.2227 120.7331 111.5429 109.0508 112.9363 107.8829 107.691 107.5412 112.0257 109.6635 111.9899 107.3122 108.6164 107.0022 111.5363 111.6855 109.7639 108.1133 107.4269 108.1598 109.0038 111.3166 112.5859 108.13 107.4079 108.2299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 31 31 31 35 35 35 13 13 31 31 35 35 13 13 13 22 22 22 35 35 35 13 13 13 22 22 22 31 31 31 22 22 22 23 23 23 27 27 27 14 14 23 23 27 27 14 14 14 22 22 22 27 27 27 14 14 14 22 22 22 23 23 23 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 178.3805 0.648 0.2185 -177.5141 -179.3363 0.3447 -0.9239 178.757 0.5833 178.5611 143.7497 -41.8142 -33.6576 140.7784 1.3089 -178.403 57.8665 177.1658 -63.5083 -122.481 -3.1817 116.1442 -1.151 -42.6646 -166.7292 78.1663 -166.4599 69.4755 -45.629 76.4046 -47.66 -162.7645 -160.6296 24.9637 -39.2235 146.3698 79.1703 -95.2364 66.8352 -172.059 -52.1064 -56.8634 64.2424 -175.805 -175.0318 -53.9261 66.0265 61.8214 -178.9909 -57.2542 -176.4022 -57.2144 64.5223 -55.3243 63.8634 -174.3999 40.8903 164.8937 -79.987 -73.9853 50.018 165.1374 169.6891 -66.3076 48.8118 161.4516 -24.2208 -80.3374 93.9902 36.6834 -148.989 179.4352 -61.5139 57.9816 58.9792 178.0301 -62.4744 -63.7301 55.3208 174.8163 -69.955 49.0865 167.7182 57.201 176.2425 -65.1258 172.2975 -68.661 49.9707 61.2657 -177.8569 -61.3506 -175.5471 -54.6697 61.8366 -59.9594 60.9181 177.4243 -60.0939 178.9038 62.5203 176.7302 55.7279 -60.6556 61.0285 -59.9738 -176.3573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00187 0.00250 0.00302 0.00355 0.00434 0.00593 0.00702 0.00815 0.00884 0.01143 0.01547 0.01836 0.01882 0.02516 0.03180 0.03807 0.03880 0.03901 0.04002 0.04500 0.04540 0.04570 0.04638 0.04642 0.04657 0.04702 0.04770 0.04796 0.05213 0.05438 0.05495 0.05641 0.05994 0.06012 0.06337 0.06399 0.06536 0.07132 0.07484 0.08107 0.08734 0.10041 0.10223 0.10685 0.11576 0.11637 0.11935 0.12083 0.12188 0.13320 0.13419 0.13776 0.14078 0.14297 0.14748 0.14972 0.15121 0.15323 0.15390 0.15446 0.17015 0.17496 0.18008 0.18930 0.19421 0.20130 0.20734 0.22265 0.24726 0.26831 0.27014 0.27154 0.27383 0.27944 0.28201 0.28777 0.29624 0.30830 0.32190 0.32361 0.32890 0.32922 0.32990 0.33015 0.33028 0.33090 0.33205 0.33448 0.33591 0.33823 0.33847 0.34021 0.34179 0.34347 0.34438 0.34633 0.34684 0.34831 0.35271 0.35965 0.37770 0.38585 0.41052 0.43125 0.44378 0.54844 0.58453 Angle between quadratic step and forces= 81.74 degrees. 1 2 0.00001895 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.03404 2.61274 2.53991 2.60271 2.96446 2.53358 2.74050 2.43682 2.06015 2.05588 2.06068 2.91701 3.01720 2.91007 2.92736 2.91496 3.01458 2.93375 2.90367 2.88159 2.07484 2.07629 2.88272 2.07529 2.07595 2.06862 2.07099 2.06749 2.07227 2.06376 2.06975 2.07221 2.06464 2.07049 2.06169 2.07326 2.07304 2.06360 2.06564 2.31461 2.12206 1.84609 1.84769 2.29296 2.14186 1.92643 2.25158 2.10517 1.88057 1.92373 1.92155 1.87546 1.92281 1.91276 1.91823 1.91255 1.95366 1.88319 1.90990 1.95645 1.87628 1.88291 1.96632 1.90904 1.88473 1.81144 2.01637 1.87070 1.99696 1.89922 1.89765 1.92776 1.88519 1.85123 1.99641 1.89993 1.89523 1.92683 1.88748 1.85222 1.93127 1.91433 1.92764 1.91066 1.92771 1.85052 2.07356 2.09828 2.10719 1.94679 1.90330 1.97111 1.88291 1.87956 1.87695 1.95522 1.91399 1.95459 1.87295 1.89571 1.86754 1.94667 1.94928 1.91574 1.88693 1.87495 1.88775 1.90247 1.94284 1.96499 1.88722 1.87462 1.88897 3.11333 0.01131 0.00381 -3.09820 -3.13001 0.00602 -0.01613 3.11990 0.01018 3.11648 2.50891 -0.72980 -0.58744 2.45705 0.02284 -3.11372 1.00996 3.09213 -1.10843 -2.13770 -0.05553 2.02710 -0.02009 -0.74464 -2.90997 1.36426 -2.90527 1.21258 -0.79638 1.33351 -0.83182 -2.84078 -2.80351 0.43570 -0.68458 2.55463 1.38178 -1.66219 1.16650 -3.00300 -0.90943 -0.99245 1.12124 -3.06838 -3.05488 -0.94119 1.15238 1.07899 -3.12398 -0.99927 -3.07880 -0.99858 1.12613 -0.96559 1.11463 -3.04385 0.71367 2.87794 -1.39604 -1.29129 0.87298 2.88219 2.96163 -1.15729 0.85193 2.81786 -0.42273 -1.40215 1.64044 0.64025 -2.60035 3.13173 -1.07362 1.01197 1.02938 3.10721 -1.09038 -1.11230 0.96553 3.05112 -1.22094 0.85672 2.92724 0.99835 3.07601 -1.13666 3.00716 -1.19836 0.87215 1.06929 -3.10419 -1.07077 -3.06388 -0.95417 1.07925 -1.04649 1.06322 3.09664 -1.04884 3.12246 1.09118 3.08452 0.97264 -1.05864 1.06515 -1.04674 -3.07802 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.03404 2.61274 2.53991 2.60271 2.96446 2.53358 2.74050 2.43682 2.06015 2.05588 2.06068 2.91701 3.01720 2.91007 2.92736 2.91496 3.01458 2.93375 2.90367 2.88159 2.07484 2.07629 2.88272 2.07529 2.07595 2.06862 2.07099 2.06749 2.07227 2.06376 2.06975 2.07221 2.06464 2.07049 2.06169 2.07326 2.07304 2.06360 2.06564 2.31461 2.12206 1.84609 1.84769 2.29296 2.14186 1.92643 2.25158 2.10517 1.88057 1.92373 1.92155 1.87546 1.92281 1.91276 1.91823 1.91255 1.95366 1.88319 1.90990 1.95645 1.87628 1.88291 1.96632 1.90904 1.88473 1.81144 2.01637 1.87070 1.99696 1.89922 1.89765 1.92776 1.88519 1.85123 1.99641 1.89993 1.89523 1.92683 1.88748 1.85222 1.93127 1.91433 1.92764 1.91066 1.92771 1.85052 2.07356 2.09828 2.10719 1.94679 1.90329 1.97111 1.88291 1.87956 1.87695 1.95522 1.91399 1.95459 1.87295 1.89571 1.86754 1.94668 1.94928 1.91574 1.88693 1.87495 1.88774 1.90247 1.94284 1.96499 1.88722 1.87462 1.88897 3.11333 0.01131 0.00381 -3.09820 -3.13001 0.00601 -0.01613 3.11989 0.01018 3.11648 2.50889 -0.72981 -0.58745 2.45703 0.02284 -3.11371 1.00992 3.09208 -1.10847 -2.13775 -0.05558 2.02705 -0.02009 -0.74464 -2.90998 1.36426 -2.90528 1.21257 -0.79638 1.33351 -0.83183 -2.84078 -2.80351 0.43571 -0.68457 2.55464 1.38179 -1.66218 1.16650 -3.00299 -0.90943 -0.99245 1.12125 -3.06837 -3.05488 -0.94119 1.15238 1.07899 -3.12398 -0.99927 -3.07880 -0.99858 1.12613 -0.96559 1.11463 -3.04385 0.71367 2.87794 -1.39604 -1.29129 0.87298 2.88219 2.96163 -1.15729 0.85193 2.81786 -0.42274 -1.40216 1.64044 0.64024 -2.60035 3.13173 -1.07362 1.01197 1.02938 3.10721 -1.09039 -1.11230 0.96553 3.05112 -1.22094 0.85673 2.92724 0.99835 3.07602 -1.13665 3.00716 -1.19836 0.87216 1.06929 -3.10419 -1.07077 -3.06388 -0.95417 1.07925 -1.04649 1.06322 3.09664 -1.04883 3.12246 1.09119 3.08453 0.97264 -1.05864 1.06515 -1.04674 -3.07801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000130 0.000019 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.713064e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 6 22 5 7 6 8 9 10 13 22 31 35 14 22 23 27 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 1.0764 1.3826 1.3441 1.3773 1.5687 1.3407 1.4502 1.2895 1.0902 1.0879 1.0905 1.5436 1.5966 1.5399 1.5491 1.5425 1.5952 1.5525 1.5366 1.5249 1.098 1.0987 1.5255 1.0982 1.0985 1.0947 1.0959 1.0941 1.0966 1.0921 1.0953 1.0966 1.0926 1.0957 1.091 1.0971 1.097 1.092 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 31 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 12 12 12 24 24 25 12 12 12 28 28 29 11 11 11 32 32 33 11 11 11 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 31 35 31 35 35 22 23 27 23 27 27 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 132.6173 121.5851 105.7731 105.8651 131.3772 122.7193 110.3762 129.0058 120.6173 107.7486 110.2214 110.0966 107.4559 110.1691 109.5933 109.9063 109.5812 111.9367 107.8989 109.4293 112.0964 107.5028 107.8828 112.6621 109.3797 107.987 103.7879 115.5293 107.1834 114.4175 108.8172 108.7273 110.4526 108.0133 106.0678 114.3856 108.8582 108.5885 110.399 108.1449 106.1246 110.6538 109.6831 110.4458 109.4727 110.4495 106.0268 118.8061 120.2227 120.7331 111.5429 109.0508 112.9363 107.8829 107.691 107.5412 112.0257 109.6635 111.9899 107.3122 108.6164 107.0022 111.5363 111.6855 109.7639 108.1133 107.4269 108.1598 109.0038 111.3166 112.5859 108.13 107.4079 108.2299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 31 31 31 35 35 35 13 13 31 31 35 35 13 13 13 22 22 22 35 35 35 13 13 13 22 22 22 31 31 31 22 22 22 23 23 23 27 27 27 14 14 23 23 27 27 14 14 14 22 22 22 27 27 27 14 14 14 22 22 22 23 23 23 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 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176.2425 -65.1258 172.2975 -68.661 49.9707 61.2657 -177.8569 -61.3506 -175.5471 -54.6697 61.8366 -59.9594 60.9181 177.4243 -60.0939 178.9038 62.5203 176.7302 55.7279 -60.6556 61.0285 -59.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.076369 0.000000 1.382604 2.255097 0.000000 1.344060 2.116726 2.174482 0.000000 2.204281 3.219298 2.188046 1.340713 0.000000 2.202200 3.266544 1.377297 2.124711 1.289507 0.000000 2.522543 2.828400 3.601298 1.450212 2.425100 3.498997 0.000000 2.852096 2.899485 4.041787 2.092388 3.152202 4.121085 1.090184 0.000000 3.348243 3.836542 4.185529 2.057482 2.462867 3.721084 1.087922 1.779755 0.000000 2.885342 2.959002 4.041223 2.093498 3.116887 4.086578 1.090464 1.785258 1.779852 0.000000 3.993764 4.585615 2.724682 4.798833 4.413803 3.178556 6.222018 6.755001 6.704631 6.508877 0.000000 3.411753 3.473337 2.743181 4.636464 4.873021 3.927861 5.895527 5.989416 6.665877 6.253489 2.774403 0.000000 5.157996 5.523257 4.029086 6.136161 5.899467 4.688256 7.525807 7.998014 8.104586 7.719435 1.543617 3.049898 0.000000 4.777118 4.747751 4.049412 6.031875 6.224084 5.181541 7.294735 7.435702 8.084371 7.539360 3.062626 1.542530 2.508638 0.000000 5.557974 5.764635 4.529966 6.677030 6.580697 5.381830 8.049357 8.334297 8.712799 8.324750 2.579545 2.578668 1.524874 1.525472 0.000000 6.071668 6.522922 4.864051 6.939988 6.542514 5.303417 8.345256 8.881398 8.837044 8.549820 2.163699 4.075732 1.097957 3.465510 2.168137 0.000000 5.220505 5.444501 4.283141 6.249377 6.171152 5.066195 7.555964 8.059645 8.204185 7.595033 2.163101 3.383202 1.098726 2.721946 2.137438 1.755130 0.000000 5.502957 5.367916 4.883573 6.772171 7.029249 6.029315 7.976880 7.989565 8.795696 8.263599 4.080198 2.163454 3.465771 1.098198 2.168169 4.307127 3.710898 0.000000 4.866735 4.683039 4.319390 6.165574 6.495513 5.537080 7.345681 7.525048 8.201519 7.431357 3.418036 2.160218 2.732921 1.098548 2.139540 3.713692 2.484235 1.755836 0.000000 6.545901 6.670804 5.570671 7.698510 7.635728 6.441017 9.049375 9.330779 9.741506 9.265574 3.513222 3.510744 2.155918 2.153762 1.094665 2.465790 2.468807 2.468910 2.461852 0.000000 5.860338 6.176389 4.735683 6.888744 6.657878 5.424697 8.292106 8.536776 8.878587 8.696989 2.850821 2.859210 2.166519 2.167092 1.095918 2.523078 3.056321 2.515424 3.057518 1.749787 0.000000 2.690701 3.171835 1.568726 3.722448 3.678730 2.587192 5.118980 5.478413 5.751354 5.467740 1.596635 1.595246 2.602585 2.611592 2.961833 3.534255 2.976316 3.537214 3.000835 4.004408 3.241299 0.000000 4.053947 4.271857 3.318727 5.060375 5.113516 4.182499 6.304005 6.265421 6.948723 6.886514 3.489947 1.552471 3.903558 2.525636 3.189854 4.733134 4.546566 2.662668 3.460426 4.122449 2.900743 2.476984 0.000000 3.575229 3.891972 2.986720 4.396908 4.441473 3.681896 5.568203 5.460953 6.146319 6.268084 3.887925 2.203300 4.636889 3.492265 4.160636 5.454972 5.268023 3.693753 4.318080 5.149475 3.855112 2.694491 1.094068 0.000000 4.833751 4.862071 4.288639 5.882687 6.066830 5.217871 7.021954 6.846290 7.722212 7.592125 4.457968 2.173492 4.621298 2.760509 3.609379 5.444700 5.199763 2.442047 3.673672 4.349927 3.304995 3.454185 1.096599 1.770971 0.000000 4.728393 5.111396 3.742182 5.625136 5.429458 4.359406 6.950565 7.011677 7.487754 7.568358 3.265589 2.219076 3.609124 2.788689 2.897635 4.236118 4.458412 2.969262 3.839124 3.820657 2.276585 2.744627 1.092095 1.765172 1.765527 0.000000 3.178363 2.770644 3.167051 4.480348 5.119295 4.499450 5.474191 5.372849 6.397929 5.728010 4.063688 1.536557 4.349946 2.490831 3.881692 5.430148 4.395130 2.760728 2.611413 4.638871 4.286680 2.649264 2.486091 2.769003 2.662327 3.467266 0.000000 3.136718 2.534936 3.321187 4.463306 5.230203 4.696179 5.361510 5.354382 6.348222 5.405036 4.202192 2.196109 4.417779 2.834831 4.186865 5.514697 4.195014 3.272322 2.516062 4.849424 4.813477 2.908923 3.464674 3.745192 3.715651 4.356848 1.095267 0.000000 4.225157 3.726572 4.232161 5.498765 6.160092 5.537423 6.411946 6.191930 7.353171 6.665657 4.872738 2.167350 4.905258 2.628262 4.125878 5.955356 4.951598 2.448797 2.758180 4.707910 4.489528 3.581741 2.782247 3.219415 2.506556 3.758082 1.096564 1.765464 0.000000 2.679368 2.243122 2.966082 3.852162 4.597166 4.190151 4.722860 4.481221 5.637374 5.092214 4.534378 2.193608 5.110262 3.456806 4.742698 6.166894 5.238027 3.693933 3.679122 5.589570 4.998950 2.967358 2.659696 2.493272 2.873428 3.714544 1.092561 1.776883 1.759770 0.000000 4.169130 4.826214 3.079286 4.720736 4.248923 3.207353 6.034347 6.771957 6.417065 6.149448 1.539945 4.015106 2.493056 4.327789 3.878093 2.789528 2.590915 5.407280 4.382019 4.640060 4.292983 2.602010 4.892079 5.128115 5.886167 4.754532 5.029247 4.891675 5.951384 5.420311 0.000000 4.037173 4.507089 3.232330 4.684089 4.485638 3.623274 5.884653 6.629815 6.379667 5.816683 2.193318 4.102852 2.803275 4.342431 4.136939 3.270637 2.458388 5.439528 4.127398 4.803408 4.776004 2.836274 5.249277 5.515665 6.169313 5.301469 4.851431 4.480395 5.775840 5.303697 1.095658 0.000000 3.863487 4.686392 2.823301 4.116463 3.439971 2.516333 5.385809 6.202022 5.623243 5.563854 2.191652 4.464702 3.461141 5.073470 4.739008 3.739362 3.652079 6.127412 5.204983 5.592332 5.012502 2.895363 5.168943 5.177934 6.227898 5.057415 5.384681 5.295190 6.388029 5.566658 1.091002 1.770316 0.000000 5.262267 5.918202 4.147062 5.756945 5.178641 4.142603 7.048479 7.823959 7.361837 7.142098 2.172028 4.850622 2.655292 4.912450 4.155340 2.506921 2.759978 5.966145 4.960864 4.744331 4.532466 3.550922 5.659146 5.982877 6.626068 5.359831 5.968739 5.833103 6.824022 6.434532 1.097121 1.767528 1.772025 0.000000 4.736220 5.501922 3.354473 5.296975 4.591414 3.315809 6.737213 7.245456 7.036738 7.218217 1.549092 3.565685 2.524536 3.959131 3.215682 2.644226 3.454969 4.781147 4.606776 4.135855 2.928557 2.537055 3.619726 3.874656 4.616132 3.008677 4.988898 5.379147 5.727647 5.285555 2.497231 3.471561 2.700279 2.774605 0.000000 5.677664 6.458739 4.303747 6.163434 5.358855 4.125880 7.582486 8.171452 7.812513 8.012329 2.170216 4.526567 2.761209 4.675272 3.647002 2.428071 3.657242 5.498960 5.246926 4.373135 3.365133 3.498916 4.631973 4.947329 5.575100 3.924102 5.972453 6.286315 6.685490 6.336800 2.674791 3.716914 2.936181 2.496945 1.097007 0.000000 4.371495 5.274271 3.028898 4.684135 3.797142 2.593425 6.082584 6.616746 6.255013 6.655159 2.195918 3.956015 3.487786 4.682811 4.175629 3.678769 4.310537 5.491825 5.325054 5.155814 3.867118 2.750026 3.859102 3.800888 4.917047 3.359193 5.226382 5.642412 6.056286 5.303425 2.778569 3.765156 2.533415 3.201171 1.092009 1.772412 0.000000 5.154233 5.834651 3.818369 5.811032 5.191884 3.935574 7.247418 7.618081 7.590591 7.806870 2.212513 3.386170 2.776786 3.686706 2.921759 2.925600 3.831540 4.305938 4.534523 3.824713 2.297200 2.830762 3.065757 3.440068 3.945769 2.219367 4.878327 5.451503 5.453269 5.192510 3.474598 4.354703 3.749063 3.752031 1.093090 1.765151 1.770355 0.000000 0.8727284 0.3765756 0.3057620 1 -659.595084921 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 7.62D+01 1.64D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 9.31D+00 2.97D-01. 114 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.89D-01 6.48D-02. 114 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.83D-03 5.97D-03. 114 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.67D-05 5.14D-04. 114 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.10D-07 2.23D-05. 113 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 7.02D-10 1.83D-06. 33 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 3.86D-12 1.27D-07. 3 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 2.19D-14 1.30D-08. 1 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 1.30D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 834 with 117 vectors. Isotropic polarizability for W= 0.000000 194.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.376612 -0.363373 -0.354527 -0.351981 -0.330946 0.026193 0.036896 0.044940 0.047360 0.054260 1.661113 1.732548 1.413708 1.777067 1.428012 0.975899 0.227196 0.169819 0.588698 0.263797 6.565899547209D+02 PT242380.400S 2021-04-15T19:51:27.000 -10.29382 -10.27365 -10.27279 -10.27078 -10.27013 -10.26808 -10.26633 -10.26612 -10.26185 -10.25724 -6.84522 -1.21387 -1.02644 -0.92869 -0.90852 -0.89063 -0.84725 -0.83909 -0.78292 -0.76979 -0.76311 -0.73296 -0.70215 -0.68916 -0.65578 -0.63188 -0.62379 -0.59383 -0.57242 -0.55163 -0.54405 -0.53042 -0.52363 -0.51840 -0.51068 -0.50713 -0.49954 -0.49757 -0.48014 -0.47063 -0.46211 -0.45768 -0.44287 -0.43560 -0.42700 -0.41802 -0.40663 -0.39931 -0.39727 -0.38924 -0.37661 -0.36337 -0.35453 -0.35198 -0.33095 0.02619 0.03690 0.04494 0.04736 0.05426 0.05966 0.06107 0.06800 0.07165 0.07537 0.07567 0.08408 0.08713 0.08883 0.09468 0.09723 0.10008 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-0.00046 0.01082 0.01772 0.00607 0.01137 0.01266 0.27125 0.47726 0.03660 -0.00367 0.00476 0.01305 0.00407 0.26978 0.46704 0.02450 0.00100 0.00521 0.00539 0.01137 0.27118 0.47719 0.03393 -0.00568 0.00998 0.00774 0.00412 1.10438 0.88509 0.20777 0.21453 0.20295 0.71986 0.50969 0.51794 0.49566 0.52386 0.31303 0.31814 0.27244 -0.46389 -0.00656 0.07441 -0.09545 0.01762 0.01216 0.01287 0.01091 0.01348 1.10439 0.88507 0.19690 0.21523 0.21320 0.72008 0.48679 0.52008 0.51460 0.52782 0.28683 0.33351 0.29300 -0.56857 0.02722 0.04219 -0.04182 0.01636 0.01101 0.01376 0.01112 0.01509 1.10436 0.88493 0.21570 0.21020 0.20880 0.73562 0.51008 0.50284 0.50568 0.46950 0.36637 0.27857 0.20396 -0.06346 0.04626 -0.05394 0.00203 0.01592 0.00857 0.01313 0.00613 0.01616 1.10436 0.88493 0.21155 0.21574 0.20736 0.73532 0.50700 0.51140 0.50028 0.47117 0.29079 0.30795 0.24279 0.05649 -0.06963 0.02706 0.03758 0.01217 0.00891 0.01610 0.01005 0.01277 1.10431 0.88497 0.21262 0.21082 0.21554 0.73222 0.50948 0.51141 0.50951 0.47376 0.27947 0.23438 0.34961 0.13912 -0.06752 -0.00600 0.05028 0.01624 0.00504 0.01002 0.01136 0.01628 0.27398 0.47666 0.06715 -0.01199 0.00917 0.00749 0.00449 0.27419 0.47957 0.05946 -0.00506 0.01007 0.00600 0.00495 0.27407 0.47711 0.06764 -0.00268 0.00444 0.00983 0.00684 0.27407 0.47948 0.05486 0.00181 0.00969 0.00621 0.00507 0.27371 0.48462 0.04062 -0.04516 0.00473 0.00501 0.01212 0.27436 0.47998 0.06525 0.01658 0.01030 0.00647 0.00537 1.13287 0.85362 0.08981 0.17055 0.19206 0.66320 0.20155 0.35335 0.39998 0.32023 0.01541 -0.00372 -0.00728 -0.28324 0.01071 0.11277 0.05319 0.02973 0.01644 0.02878 0.01523 0.01711 1.10432 0.88486 0.21466 0.20750 0.21846 0.73405 0.50848 0.49562 0.51402 0.50220 0.29299 0.31804 0.35398 0.29550 0.03742 0.00389 0.03623 0.01155 0.00272 0.01144 0.01222 0.00819 0.27178 0.47414 0.04043 -0.01323 0.00477 0.00529 0.01200 0.27061 0.47818 0.04886 -0.00919 0.00474 0.00967 0.00753 0.27291 0.47720 0.06171 0.02104 0.01200 0.00585 0.00516 1.10430 0.88493 0.21075 0.21353 0.21784 0.73387 0.50295 0.50502 0.51164 0.49137 0.25736 0.33398 0.35483 0.16415 -0.03467 0.04552 0.00529 0.00858 0.00438 0.01351 0.00735 0.01318 0.27249 0.48266 0.04853 0.00253 0.00897 0.00796 0.00495 0.27157 0.47746 0.05771 0.00213 0.00448 0.00838 0.00903 0.27351 0.47701 0.07864 -0.00168 0.00469 0.00671 0.01118 1.10431 0.88492 0.21450 0.20716 0.22015 0.73469 0.50572 0.49658 0.51733 0.49061 0.33055 0.27331 0.33632 0.19583 0.01127 -0.00718 -0.00931 0.01484 0.00351 0.00641 0.01043 0.01140 0.27230 0.48825 0.05320 -0.00838 0.01164 0.00504 0.00537 0.27204 0.46621 0.04921 0.00013 0.00481 0.00470 0.01356 0.27170 0.48239 0.06430 0.00002 0.00727 0.00900 0.00556 1.10432 0.88485 0.20342 0.21697 0.22089 0.73408 0.48993 0.51059 0.51844 0.49970 0.27634 0.33956 0.34959 0.31097 0.06222 -0.01760 0.00802 0.01359 0.00585 0.00514 0.00661 0.01475 0.27096 0.48052 0.05762 -0.00462 0.00717 0.00967 0.00507 0.27104 0.46187 0.03227 0.00291 0.00452 0.00501 0.01350 0.27328 0.48298 0.06815 0.00921 0.00602 0.01020 0.00668 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 C H C N N N C H H H C C C C C H H H H H H B C H H H C H H H C H H H C H H H -0.676046 0.249584 -0.621015 0.367027 0.104106 -0.205090 -0.362095 0.196675 0.215699 0.201536 0.139096 0.176144 -0.187412 -0.302150 -0.402920 0.173050 0.170822 0.162751 0.168806 0.224346 0.141684 0.617653 -0.768333 0.204818 0.189593 0.144124 -0.549672 0.171911 0.169250 0.149940 -0.553355 0.172590 0.189337 0.159778 -0.758205 0.173610 0.208881 0.143479 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 12 13 14 15 22 23 27 31 35 C C N N N C C C C C C B C C C C -0.426462 -0.621015 0.367027 0.104106 -0.205090 0.251816 0.139096 0.176144 0.156461 0.029407 -0.036890 0.617653 -0.229797 -0.058571 -0.031649 -0.232235 -0.00000 190.473 -17.870 176.800 20.099 2.845 215.775 190.608 -10.932 170.116 5.809 2.469 195.185 -3.2613 -0.0005 -0.0004 -0.0002 5.5276 9.1970 36.4125 46.9438 67.8435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3955 46.9317 67.7798 91.5159 124.5350 134.6500 174.8777 189.5394 221.7128 223.4620 240.3558 244.5734 278.1639 296.2882 301.8234 308.0981 320.3973 327.0607 370.4867 378.3225 395.8373 425.5615 464.3185 498.4803 517.0672 567.0934 655.3054 703.6899 707.2634 753.2005 776.2745 793.2003 859.1348 879.3036 888.8767 911.1963 930.1354 953.1940 961.5743 972.7447 980.8008 1000.7611 1016.1622 1035.1461 1044.0242 1056.0862 1077.4343 1084.1431 1091.8583 1097.9630 1154.0555 1178.7553 1185.2427 1192.7843 1211.8385 1219.0335 1239.0967 1263.8936 1282.9886 1317.2456 1329.5929 1331.6317 1369.8549 1382.5400 1391.8829 1393.3011 1396.0041 1399.4911 1417.0715 1423.3279 1453.9411 1479.5093 1485.5800 1485.8585 1487.8669 1489.6935 1491.4569 1496.4496 1503.4586 1505.4068 1505.7392 1512.1497 1515.2983 1521.7404 1524.8594 1568.7070 3005.9006 3007.2698 3018.1868 3021.4902 3022.7799 3026.2617 3036.0164 3045.0629 3055.1616 3073.5228 3080.7262 3082.1912 3084.7896 3097.3770 3101.5643 3117.4330 3128.9593 3135.6126 3138.3258 3154.6213 3185.6006 3301.0588 1.3565 2.0496 3.9521 3.7376 2.6664 3.2576 1.7483 2.8294 1.9765 2.7332 2.4202 1.3919 1.2863 1.5771 2.1779 2.4032 1.5180 2.0346 2.3196 2.2467 2.9887 1.9492 3.1859 2.7245 2.6099 2.1529 4.4235 7.2240 4.2957 6.1429 2.7103 2.9626 1.4435 1.5618 2.3244 3.0896 2.0231 1.8517 1.8295 1.5696 1.5080 1.6126 1.4717 1.4999 2.1155 2.0140 3.4493 1.7329 1.6065 2.5930 1.3225 1.8706 1.7832 2.7575 2.4529 2.3209 1.4926 3.3413 3.9191 3.7079 1.4605 2.2664 1.3955 1.5200 1.5928 1.2553 4.5568 1.2215 1.2344 1.2435 1.3710 1.0641 1.3640 1.2482 1.0925 1.0393 1.0477 1.0641 1.0513 1.0783 1.0667 1.0550 1.0722 1.1649 1.5793 4.7547 1.0596 1.0595 1.0401 1.0381 1.0420 1.0411 1.0787 1.1033 1.0839 1.0334 1.1006 1.1023 1.1002 1.0977 1.0937 1.1004 1.0988 1.0990 1.1003 1.1066 1.1043 1.1005 0.0011 0.0027 0.0107 0.0184 0.0244 0.0348 0.0315 0.0599 0.0572 0.0804 0.0824 0.0491 0.0586 0.0816 0.1169 0.1344 0.0918 0.1282 0.1876 0.1895 0.2759 0.2080 0.4047 0.3989 0.4111 0.4079 1.1192 2.1076 1.2660 2.0533 0.9623 1.0982 0.6277 0.7115 1.0821 1.5114 1.0312 0.9913 0.9967 0.8750 0.8547 0.9516 0.8954 0.9469 1.3586 1.3235 2.3592 1.2000 1.1284 1.8417 1.0378 1.5313 1.4759 2.3115 2.1224 2.0321 1.3502 3.1448 3.8009 3.7906 1.5212 2.3678 1.5429 1.7118 1.8181 1.4358 5.2322 1.4095 1.4604 1.4842 1.7076 1.3724 1.7735 1.6236 1.4250 1.3589 1.3731 1.4040 1.4001 1.4398 1.4249 1.4214 1.4505 1.5893 2.1636 6.8937 5.6405 5.6453 5.5824 5.5838 5.6097 5.6179 5.8583 6.0272 5.9610 5.7514 6.1543 6.1697 6.1686 6.2048 6.1987 6.3006 6.3384 6.3664 6.3850 6.4885 6.6024 7.0653 2.5801 4.6706 6.3722 1.3427 0.9393 2.9783 0.3996 0.9435 1.2750 0.5475 1.6630 0.5784 0.7076 0.0883 0.0638 0.1076 0.4086 0.7093 0.5483 0.1511 5.3826 0.4330 0.2666 2.0404 0.6869 0.9306 0.2823 8.3239 1.8231 9.4632 9.0416 0.4906 25.8744 9.5356 1.2677 89.9620 1.2897 8.7183 0.6060 7.6403 45.3762 19.3997 3.0540 22.1974 8.5929 32.4221 2.6217 3.2425 0.6882 11.0197 0.1657 103.2527 8.1647 3.7780 1.9603 5.3651 0.2840 5.4652 19.6143 18.3366 9.9619 33.8023 1.9594 0.2203 2.0367 0.7063 17.8323 14.9615 21.1558 6.5013 3.9746 1.1237 7.2502 7.7698 2.3065 15.0360 2.5984 1.9018 9.0369 7.8408 13.1378 13.0579 42.2191 18.2462 5.7272 88.3758 37.2621 57.4867 78.7202 66.4009 56.4326 27.4194 6.3796 43.3561 111.6542 41.3890 48.1219 72.0248 49.0095 46.3049 39.9127 40.1693 23.6226 10.4814 32.8808 9.8757 1.4345 1.3597 0.01 0.02 -0.01 0.02 0.05 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 -0.02 -0.06 0.01 0.05 0.10 -0.02 0.47 0.23 -0.35 -0.11 -0.38 0.03 -0.19 0.52 0.24 0.01 -0.00 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 0.01 -0.00 0.00 0.03 0.02 -0.01 0.05 0.03 -0.00 0.05 0.00 0.02 0.00 0.01 -0.01 0.02 -0.01 0.02 0.05 0.03 -0.01 0.01 0.04 -0.03 -0.01 -0.01 0.00 -0.04 0.01 -0.02 -0.07 0.00 -0.01 -0.05 0.01 -0.01 -0.04 0.03 -0.03 -0.03 -0.04 0.02 -0.02 -0.06 0.02 -0.04 -0.05 0.03 -0.05 -0.03 0.03 0.02 -0.01 0.02 0.02 -0.02 0.04 0.00 -0.02 0.02 0.03 -0.00 0.03 -0.00 0.01 -0.02 0.01 0.03 -0.01 -0.02 -0.01 -0.02 -0.01 0.03 -0.04 0.03 0.07 -0.02 0.05 0.16 -0.05 -0.02 -0.03 0.01 0.04 0.07 -0.02 -0.00 -0.05 0.01 -0.04 -0.10 0.02 0.06 0.10 -0.04 -0.23 0.01 0.28 0.23 0.54 -0.07 0.22 -0.20 -0.33 -0.00 -0.01 0.01 -0.03 -0.02 0.00 0.06 0.03 0.02 0.04 0.01 0.00 0.07 0.05 -0.02 0.07 0.04 0.00 0.08 0.02 0.06 0.04 0.03 -0.02 0.07 -0.00 0.05 0.12 0.08 -0.02 0.05 0.06 -0.08 -0.03 -0.03 0.01 -0.08 0.01 -0.05 -0.14 0.00 -0.05 -0.08 0.01 -0.05 -0.06 0.04 -0.10 -0.06 -0.07 0.05 -0.03 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AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,14.2,15.2/rA:38nC3HC3NN2N2CHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;/rC:2.0139,.4033,-.1443;1.1387,.8014,.3396;3.2317,-.0382,.3391;2.0574,.2117,-1.4739;3.2418,-.3039,-1.8328;3.9394,-.4696,-.7609;1.0361,.4784,-2.4684;.7511,1.5302,-2.4399;1.4592,.2413,-3.4423;.1622,-.1482,-2.2872;4.7335,-1.3687,2.1826;3.537,1.0466,2.8401;4.806,-1.5872,3.7089;3.744,.6063,4.3039;4.9471,-.3056,4.5232;5.6331,-2.2748,3.9294;3.8901,-2.0984,4.036;3.8216,1.501,4.936;2.8445,.0726,4.6397;5.0294,-.5517,5.5866;5.875,.2148,4.2603;3.7935,-.1359,1.8005;4.6065,2.1075,2.465;4.4981,2.438,1.4277;4.4835,2.9841,3.1123;5.6287,1.7449,2.5927;2.1646,1.7304,2.7398;1.3411,1.0178,2.8572;2.0656,2.4775,3.5363;2.038,2.2565,1.7907;4.2553,-2.6832,1.5385;3.2206,-2.9137,1.8155;4.3142,-2.6434,.4498;4.8812,-3.5151,1.8846;6.1506,-1.0602,1.6383;6.8025,-1.9212,1.831;6.1321,-.8825,.561;6.6056,-.1911,2.1205; Gaussian 16 15-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 0 196.9595 AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,14.2,15.2/rA:38nC3HC3NN2N2CHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;/rC:2.0139,.4033,-.1443;1.1387,.8014,.3396;3.2317,-.0382,.3391;2.0574,.2117,-1.4739;3.2418,-.3039,-1.8328;3.9394,-.4696,-.7609;1.0361,.4784,-2.4684;.7511,1.5302,-2.4399;1.4592,.2413,-3.4423;.1622,-.1482,-2.2872;4.7335,-1.3687,2.1826;3.537,1.0466,2.8401;4.806,-1.5872,3.7089;3.744,.6063,4.3039;4.9471,-.3056,4.5232;5.6331,-2.2748,3.9294;3.8901,-2.0984,4.036;3.8216,1.501,4.936;2.8445,.0726,4.6396;5.0294,-.5517,5.5866;5.875,.2148,4.2603;3.7935,-.1359,1.8005;4.6065,2.1075,2.465;4.4981,2.438,1.4277;4.4835,2.9841,3.1123;5.6287,1.7449,2.5927;2.1646,1.7304,2.7398;1.3411,1.0178,2.8572;2.0656,2.4775,3.5363;2.038,2.2565,1.7907;4.2553,-2.6832,1.5385;3.2206,-2.9137,1.8155;4.3142,-2.6434,.4498;4.8812,-3.5151,1.8846;6.1506,-1.0602,1.6383;6.8025,-1.9212,1.831;6.1321,-.8825,.561;6.6056,-.1911,2.1205; NProcShared=64 Mem=60GB OldChk=QHBcycloMe2.chk Chk=QHBcycloMe2_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 QHBcycloMe2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcycloMe2_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 38 38 38 1.00e+00 60 F 0.000000 1.076369 0.000000 1.382604 2.255097 0.000000 1.344060 2.116726 2.174482 0.000000 2.204281 3.219298 2.188046 1.340713 0.000000 2.202200 3.266544 1.377297 2.124711 1.289507 0.000000 2.522543 2.828400 3.601298 1.450212 2.425100 3.498997 0.000000 2.852096 2.899485 4.041787 2.092388 3.152202 4.121085 1.090184 0.000000 3.348243 3.836542 4.185529 2.057482 2.462867 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1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88457 0.24193 0.19105 0.20761 0.75947 0.53270 0.46920 0.47373 0.46112 0.23100 0.33990 0.10385 0.41126 0.12734 0.05945 0.00116 0.02498 0.01694 0.01654 0.00849 0.00935 0.27007 0.47660 0.03287 -0.05527 0.01169 0.00779 0.00666 1.10448 0.88456 0.21350 0.18243 0.23631 0.75677 0.50031 0.45615 0.54307 0.49986 0.19790 0.37171 0.16443 0.10979 0.13974 0.05816 0.12905 0.01920 0.02031 0.01332 0.00992 0.01003 1.09538 0.89595 0.24994 0.28134 0.25939 0.86779 0.58433 0.63834 0.59555 0.61398 0.30473 0.49469 0.30787 -0.32185 -0.13286 -0.08202 -0.07152 0.01249 0.01450 0.00855 0.00829 0.00810 1.09594 0.89540 0.20780 0.22615 0.29936 0.93416 0.50308 0.52805 0.65880 0.80922 0.15945 0.37685 0.31356 -0.36240 0.03498 0.02769 0.12808 0.01577 0.01463 0.00910 0.00962 0.01060 1.09581 0.89546 0.29659 0.22589 0.22576 0.91439 0.65317 0.52464 0.52928 0.78956 0.40736 0.41881 0.17584 0.03202 -0.04743 -0.05246 0.07254 0.00749 0.01777 0.00993 0.00631 0.00638 1.10433 0.88494 0.20535 0.22917 0.20541 0.73901 0.50018 0.54313 0.49937 0.48689 0.23532 0.33371 0.24879 0.07366 -0.00128 0.01595 -0.00046 0.01082 0.01772 0.00607 0.01137 0.01266 0.27125 0.47726 0.03660 -0.00367 0.00476 0.01305 0.00407 0.26978 0.46704 0.02450 0.00100 0.00521 0.00539 0.01137 0.27118 0.47719 0.03393 -0.00568 0.00998 0.00774 0.00412 1.10438 0.88509 0.20777 0.21453 0.20295 0.71986 0.50969 0.51794 0.49566 0.52386 0.31303 0.31814 0.27244 -0.46389 -0.00656 0.07441 -0.09545 0.01762 0.01216 0.01287 0.01091 0.01348 1.10439 0.88507 0.19690 0.21523 0.21320 0.72008 0.48679 0.52008 0.51460 0.52782 0.28683 0.33351 0.29300 -0.56857 0.02722 0.04219 -0.04182 0.01636 0.01101 0.01376 0.01112 0.01509 1.10436 0.88493 0.21570 0.21020 0.20880 0.73562 0.51008 0.50284 0.50568 0.46950 0.36637 0.27857 0.20396 -0.06346 0.04626 -0.05394 0.00203 0.01592 0.00857 0.01313 0.00613 0.01616 1.10436 0.88493 0.21155 0.21574 0.20736 0.73532 0.50700 0.51140 0.50028 0.47117 0.29079 0.30795 0.24279 0.05649 -0.06963 0.02706 0.03758 0.01217 0.00891 0.01610 0.01005 0.01277 1.10431 0.88497 0.21262 0.21082 0.21554 0.73222 0.50948 0.51141 0.50951 0.47376 0.27947 0.23438 0.34961 0.13912 -0.06752 -0.00600 0.05028 0.01624 0.00504 0.01002 0.01136 0.01628 0.27398 0.47666 0.06715 -0.01199 0.00917 0.00749 0.00449 0.27419 0.47957 0.05946 -0.00506 0.01007 0.00600 0.00495 0.27407 0.47711 0.06764 -0.00268 0.00444 0.00983 0.00684 0.27407 0.47948 0.05486 0.00181 0.00969 0.00621 0.00507 0.27371 0.48462 0.04062 -0.04516 0.00473 0.00501 0.01212 0.27436 0.47998 0.06525 0.01658 0.01030 0.00647 0.00537 1.13287 0.85362 0.08981 0.17055 0.19206 0.66320 0.20155 0.35335 0.39998 0.32023 0.01541 -0.00372 -0.00728 -0.28324 0.01071 0.11277 0.05319 0.02973 0.01644 0.02878 0.01523 0.01711 1.10432 0.88486 0.21466 0.20750 0.21846 0.73405 0.50848 0.49562 0.51402 0.50220 0.29299 0.31804 0.35398 0.29550 0.03742 0.00389 0.03623 0.01155 0.00272 0.01144 0.01222 0.00819 0.27178 0.47414 0.04043 -0.01323 0.00477 0.00529 0.01200 0.27061 0.47818 0.04886 -0.00919 0.00474 0.00967 0.00753 0.27291 0.47720 0.06171 0.02104 0.01200 0.00585 0.00516 1.10430 0.88493 0.21075 0.21353 0.21784 0.73387 0.50295 0.50502 0.51164 0.49137 0.25736 0.33398 0.35483 0.16415 -0.03467 0.04552 0.00529 0.00858 0.00438 0.01351 0.00735 0.01318 0.27249 0.48266 0.04853 0.00253 0.00897 0.00796 0.00495 0.27157 0.47746 0.05771 0.00213 0.00448 0.00838 0.00903 0.27351 0.47701 0.07864 -0.00168 0.00469 0.00671 0.01118 1.10431 0.88492 0.21450 0.20716 0.22015 0.73469 0.50572 0.49658 0.51733 0.49061 0.33055 0.27331 0.33632 0.19583 0.01127 -0.00718 -0.00931 0.01484 0.00351 0.00641 0.01043 0.01140 0.27230 0.48825 0.05320 -0.00838 0.01164 0.00504 0.00537 0.27204 0.46621 0.04921 0.00013 0.00481 0.00470 0.01356 0.27170 0.48239 0.06430 0.00002 0.00727 0.00900 0.00556 1.10432 0.88485 0.20342 0.21697 0.22089 0.73408 0.48993 0.51059 0.51844 0.49970 0.27634 0.33956 0.34959 0.31097 0.06222 -0.01760 0.00802 0.01359 0.00585 0.00514 0.00661 0.01475 0.27096 0.48052 0.05762 -0.00462 0.00717 0.00967 0.00507 0.27104 0.46187 0.03227 0.00291 0.00452 0.00501 0.01350 0.27328 0.48298 0.06815 0.00921 0.00602 0.01020 0.00668 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 C H C N N N C H H H C C C C C H H H H H H B C H H H C H H H C H H H C H H H -0.676046 0.249584 -0.621015 0.367027 0.104106 -0.205090 -0.362095 0.196675 0.215699 0.201536 0.139096 0.176144 -0.187412 -0.302150 -0.402920 0.173050 0.170822 0.162751 0.168806 0.224346 0.141684 0.617653 -0.768333 0.204818 0.189593 0.144124 -0.549672 0.171911 0.169250 0.149940 -0.553355 0.172590 0.189337 0.159778 -0.758205 0.173610 0.208881 0.143479 -0.00000 alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.376612 -0.363373 -0.354527 -0.351981 -0.330946 0.026193 0.036896 0.044940 0.047360 0.054260 1.661113 1.732548 1.413709 1.777066 1.428012 0.975900 0.227196 0.169819 0.588697 0.263796 6.565899544622D+02 -4.7282 2.1719 0.2345 5.2084 -124.5041 -101.9808 -99.1461 6.5425 8.8955 -2.4369 -15.9605 6.5629 9.3976 6.5425 8.8955 -2.4369 -1215.4195 29.9972 -445.5552 -376.8719 31.9420 -101.3714 -384.9285 15.8237 -146.2193 -3.4348 -9951.2662 -1206.1754 -4166.4304 414.9091 -1912.5336 334.4298 27.3637 -2090.9072 10.1645 -1802.2843 -2357.3333 -892.1223 -0.2712 -697.4629 133.5522 GINC-IRENE3020 ZOUBRITL 2021-04-15T00:00:00.000 0 QHBcycloMe2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-659.5950849 RMSD=2.839e-09 Dipole=-1.8602079,0.8544781,0.0922494 Quadrupole=-11.8662095,4.879341,6.9868685,4.8642216,6.6135879,-1.8117403 PG=C01 [X(C12H22B1N3)] 0 2.0139070285 0.403287022 -0.1442779855 0 1.1387394091 0.8014042668 0.3396161731 0 3.2317016031 -0.0382227792 0.3390830764 0 2.0573885977 0.2116816622 -1.4738999846 0 3.2418457857 -0.3038726596 -1.8327531076 0 3.9394008274 -0.4695749543 -0.7609372508 0 1.0361346154 0.4783668528 -2.4684014237 0 0.751101784 1.5302425091 -2.4398704852 0 1.4591645392 0.241301825 -3.4422703964 0 0.1622060694 -0.1481655693 -2.2872440857 0 4.7334775642 -1.3686664747 2.182580483 0 3.5369808611 1.046572922 2.8400963143 0 4.8059988999 -1.5871685709 3.7089328292 0 3.7440285536 0.6063434439 4.3039022126 0 4.9470652999 -0.3056255218 4.523173315 0 5.6331206838 -2.2747681213 3.929353081 0 3.8901298024 -2.0984446131 4.0360084096 0 3.8216349069 1.5010010575 4.9360447137 0 2.8444518035 0.0726372312 4.6396504665 0 5.0294366101 -0.5516685004 5.5866439763 0 5.8750074514 0.2147934326 4.2602579289 0 3.7935165389 -0.1358944129 1.8004956851 0 4.6065126119 2.1075138239 2.4650310676 0 4.4980556649 2.4380031221 1.4277272172 0 4.4835271648 2.984098422 3.1123357444 0 5.6287214309 1.7449237364 2.5926595329 0 2.1646117776 1.7303564246 2.7398452283 0 1.3411262331 1.017814958 2.8571755547 0 2.0655805161 2.4775413715 3.5363125953 0 2.0380356733 2.2564690982 1.790701451 0 4.2552813921 -2.683164137 1.5384878932 0 3.2205735165 -2.9136564166 1.8154691272 0 4.3141653666 -2.6434184825 0.4498016253 0 4.8811921091 -3.5150852842 1.8846356933 0 6.1506187265 -1.0602339335 1.6382759148 0 6.8025135747 -1.9212284747 1.8310059815 0 6.1320888975 -0.8824575769 0.5609939771 0 6.6055910594 -0.191148419 2.1204950712