Gaussian 16 GINC-HAMILTON18 APULGAR Optimization CONF30 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 64 64 526 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C13H29N3)] C1[X(C13H29N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 198.15919999999994 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9657,2.1995,.4553;1.0933,2.581,-.6721;1.039,2.0991,1.5772;-1.8076,-2.4451,.8827;-.3445,-2.0092,.9144;-2.5237,-2.2051,-.4464;.5211,-2.6944,-.1378;-2.4691,-.766,-.9522;2.0153,-2.4245,.0105;-3.111,.2433,-.0078;2.4135,-.966,-.1813;-3.122,1.6722,-.5388;3.9215,-.7542,-.1235;-1.7294,2.2524,-.761;4.3265,.7027,-.2918;.2994,2.2935,.4194;-2.3447,-1.934,1.6861;-1.8672,-3.5122,1.1203;.0625,-2.2333,1.9062;-.2814,-.9218,.8107;-3.5701,-2.5076,-.3384;-2.1052,-2.8661,-1.2109;.2034,-2.3906,-1.1408;.3515,-3.7752,-.0866;-1.4275,-.4882,-1.1412;-2.969,-.7171,-1.9255;2.347,-2.7612,.999;2.5603,-3.0391,-.7132;-4.1402,-.068,.1986;-2.5914,.2421,.9529;1.9371,-.3401,.5787;2.0333,-.6141,-1.1486;-3.6532,2.3118,.1705;-3.6781,1.7202,-1.4808;4.4078,-1.3612,-.8931;4.2996,-1.1242,.8341;-1.2516,1.7084,-1.5935;-1.84,3.2884,-1.1091;3.8782,1.323,.4875;5.407,.8349,-.2322;4.0098,1.0925,-1.2627;1.9871,2.1172,-.6932;.6316,2.5807,-1.5651;1.7722,2.7753,1.7252;.4396,2.0097,2.3822; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499957/Gau-2204000.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499957/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF30 gas 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4372 1.2691 1.3799 1.0073 1.0053 1.3876 1.0083 1.0076 1.527 1.5287 1.0933 1.0948 1.5252 1.0952 1.0941 1.5264 1.0946 1.0939 1.5256 1.0951 1.0952 1.524 1.0945 1.0952 1.5239 1.0957 1.0948 1.5244 1.095 1.0922 1.5239 1.0938 1.0973 1.525 1.0928 1.095 1.5215 1.0942 1.0941 1.1033 1.0985 1.0922 1.0902 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 120.1977 115.54 116.0013 112.8821 114.5829 111.2269 112.0113 114.9666 108.7839 109.0236 109.5921 108.4336 105.6308 113.6507 108.4463 109.695 108.7792 110.3898 105.5372 114.7959 108.5784 109.4837 109.1142 108.9352 105.5273 114.1573 110.035 108.8573 108.9138 108.7685 105.7656 113.8291 109.3002 108.6769 109.8609 109.2068 105.6371 114.3954 109.2586 108.8987 109.1794 108.9081 105.8532 114.0756 108.9301 110.1229 108.9872 108.1131 106.3216 112.757 110.2688 109.1082 108.9737 109.37 106.1455 113.6277 109.0285 110.1496 108.406 108.7687 106.6099 113.0986 109.6394 109.155 109.578 109.1858 105.9308 110.3594 112.9771 110.8837 108.527 108.2431 105.637 110.8318 111.9566 111.259 107.3878 108.1999 107.006 127.6834 119.8197 112.4968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 161.3312 39.6309 -78.7368 6.9952 -173.1308 -145.3727 34.7457 -9.9303 170.1881 -135.5787 44.3133 -7.2746 172.6174 -58.5899 -179.691 65.5177 178.1082 57.007 -57.7842 63.3806 -57.7206 -172.5118 -54.8719 -177.2712 67.9897 67.9983 -54.4009 -169.14 -177.1609 60.4398 -54.2992 -171.5846 65.6161 -49.8614 -50.6699 -173.4693 71.0533 64.6848 -58.1146 -173.592 -60.6546 62.5877 177.4127 61.4547 -175.3029 -60.4779 176.1895 -60.5681 54.2569 -64.0271 58.6955 173.8757 59.3805 -177.897 -62.7168 174.2008 -63.0767 52.1036 -177.0945 -55.091 61.1454 59.9692 -178.0273 -61.7909 -55.4553 66.5482 -177.2154 -175.9231 62.0197 -54.1899 61.3114 -60.7457 -176.9554 -53.831 -175.8881 67.9022 -62.4851 176.4883 59.8319 175.5428 54.5162 -62.1402 60.3767 -60.6499 -177.3063 -179.0748 58.3096 -57.3147 -56.2907 -178.9062 65.4695 59.3402 -63.2754 -178.8997 -56.6158 67.682 -178.127 64.7591 -170.9432 -56.7521 -179.6929 -55.3951 58.7959 59.2425 179.1196 -61.1963 -178.1079 -58.2308 61.4534 -62.5004 57.3767 177.0609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 542 A 526 A 808 542 1212.5288597977 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.25D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 17 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00322 0.00392 0.00428 0.00436 0.00446 0.00459 0.00478 0.00502 0.00723 0.01101 0.01732 0.01797 0.01901 0.02407 0.03270 0.03357 0.03397 0.03442 0.03468 0.03535 0.03557 0.03634 0.03772 0.03851 0.04323 0.04598 0.04610 0.04684 0.04812 0.04842 0.04865 0.04879 0.04882 0.04920 0.05005 0.05084 0.05429 0.05662 0.05784 0.05936 0.08234 0.08441 0.08529 0.08564 0.08610 0.08627 0.08671 0.08712 0.08755 0.08789 0.08845 0.11361 0.12203 0.12335 0.12370 0.12404 0.12405 0.12460 0.12475 0.12633 0.13041 0.13886 0.15010 0.15714 0.15909 0.15930 0.15981 0.16019 0.16033 0.16208 0.21727 0.21907 0.21915 0.21935 0.22105 0.22327 0.22645 0.24241 0.24557 0.25253 0.26250 0.27462 0.29455 0.29583 0.29837 0.29893 0.29986 0.30033 0.30278 0.30366 0.31545 0.31930 0.33025 0.33576 0.33706 0.34015 0.34163 0.34213 0.34223 0.34231 0.34254 0.34257 0.34263 0.34270 0.34283 0.34317 0.34332 0.34347 0.34376 0.34394 0.34439 0.34470 0.34500 0.34552 0.34777 0.34819 0.35228 0.36149 0.39267 0.46299 0.46378 0.46598 0.46937 0.47174 0.49662 0.55051 0.77740 1.41278 -2.69182268e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.74593 2.41175 2.63033 1.90889 1.90562 2.64591 1.91289 1.91117 2.90467 2.91089 2.06939 2.07345 2.89957 2.07382 2.06851 2.90295 2.07304 2.07082 2.90041 2.07264 2.07392 2.89646 2.06956 2.07399 2.89717 2.07519 2.07367 2.89907 2.07315 2.06546 2.89672 2.06872 2.07735 2.89914 2.06944 2.07387 2.89348 2.07275 2.07246 2.08604 2.07986 2.06931 2.06638 2.07164 2.08625 2.01699 2.01848 1.97265 1.99675 1.93649 1.95639 2.00915 1.89697 1.90177 1.90925 1.89090 1.84918 1.98621 1.89325 1.91200 1.89699 1.92279 1.84711 2.00496 1.89336 1.90742 1.90465 1.89830 1.84881 1.99473 1.91663 1.89732 1.90147 1.89818 1.84990 1.98914 1.90110 1.89979 1.91365 1.90611 1.84879 2.00070 1.90441 1.90080 1.90221 1.89854 1.85137 1.99302 1.90139 1.91740 1.90337 1.88205 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-0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 0.00003 0.00003 0.00001 0.00004 0.00002 0.00000 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 0.00000 0.00004 0.00003 0.00000 0.00003 0.00002 -0.00000 2.74594 2.41177 2.63032 1.90888 1.90562 2.64589 1.91288 1.91117 2.90468 2.91090 2.06939 2.07345 2.89958 2.07382 2.06851 2.90296 2.07305 2.07082 2.90042 2.07264 2.07392 2.89647 2.06956 2.07399 2.89719 2.07520 2.07367 2.89908 2.07316 2.06546 2.89673 2.06872 2.07735 2.89915 2.06945 2.07387 2.89349 2.07275 2.07246 2.08604 2.07986 2.06931 2.06639 2.07164 2.08623 2.01703 2.01850 1.97269 1.99679 1.93653 1.95645 2.00913 1.89697 1.90176 1.90926 1.89091 1.84919 1.98619 1.89325 1.91201 1.89700 1.92278 1.84713 2.00495 1.89335 1.90741 1.90465 1.89831 1.84882 1.99472 1.91664 1.89731 1.90148 1.89818 1.84991 1.98913 1.90110 1.89978 1.91366 1.90610 1.84880 2.00071 1.90442 1.90080 1.90219 1.89853 1.85137 1.99303 1.90138 1.91740 1.90337 1.88204 1.86213 1.96696 1.92366 1.90315 1.90269 1.90764 1.85641 1.98428 1.90303 1.92182 1.88825 1.89515 1.86748 1.97890 1.90961 1.90258 1.91036 1.90604 1.85204 1.93156 1.95285 1.92797 1.89815 1.89557 1.85532 1.93227 1.95138 1.93811 1.87610 1.89199 1.87124 2.22235 2.09362 1.96721 2.88418 0.76425 -1.29905 0.11204 -3.02674 -2.56399 0.57497 -0.20258 2.93638 -2.38629 0.75772 -0.15168 2.99234 -1.03420 3.13528 1.12674 3.10100 0.98729 -1.02125 1.09347 -1.02023 -3.02878 -0.93535 -3.07162 1.20342 1.20608 -0.93019 -2.93834 -3.06887 1.07805 -0.93010 -2.98053 1.15994 -0.85667 -0.86892 -3.01164 1.25494 1.14756 -0.99515 -3.01176 -1.04734 1.09551 3.10374 1.08282 -3.05751 -1.04929 3.09219 -1.04815 0.96008 -1.13403 1.00452 3.01813 1.01689 -3.12774 -1.11412 3.02577 -1.11886 0.89475 -3.13613 -1.00370 1.03031 1.01108 -3.13967 -1.10566 -1.00751 1.12493 -3.12425 -3.08437 1.06891 -0.96277 1.05906 -1.07084 -3.10252 -0.95212 -3.08202 1.16948 -1.09950 3.07539 1.03144 3.05234 0.94404 -1.09991 1.03668 -1.07162 -3.11557 -3.13017 1.01520 -1.00304 -0.98849 -3.12630 1.13864 1.03396 -1.10385 -3.12210 -0.99183 1.16006 -3.11103 1.12474 -3.00656 -0.99446 -3.13746 -0.98558 1.02653 1.05424 -3.13758 -1.04839 -3.09155 -1.00018 1.08900 -1.07095 1.02042 3.10960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000258 0.000086 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.903232e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4531 1.2762 1.3919 1.0101 1.0084 1.4002 1.0123 1.0113 1.5371 1.5404 1.0951 1.0972 1.5344 1.0974 1.0946 1.5362 1.097 1.0958 1.5348 1.0968 1.0975 1.5327 1.0952 1.0975 1.5331 1.0981 1.0973 1.5341 1.0971 1.093 1.5329 1.0947 1.0993 1.5342 1.0951 1.0974 1.5312 1.0968 1.0967 1.1039 1.1006 1.095 1.0935 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 119.5336 115.5653 115.6502 113.0243 114.4055 110.9526 112.0929 115.1156 108.6884 108.9632 109.3921 108.3407 105.9501 113.8013 108.4755 109.5497 108.6894 110.1679 105.8318 114.876 108.4814 109.287 109.1284 108.7647 105.9292 114.2895 109.815 108.7082 108.946 108.7579 105.9917 113.9692 108.925 108.8497 109.6443 109.2119 105.928 114.6315 109.1147 108.9079 108.9884 108.7783 106.0755 114.1918 108.9415 109.859 109.0551 107.8333 106.6921 112.7006 110.2175 109.042 109.0156 109.2995 106.364 113.6907 109.036 110.1125 108.1895 108.5838 106.9987 113.3822 109.4125 109.0098 109.4556 109.2082 106.1144 110.671 111.8905 110.4648 108.7555 108.6078 106.3011 110.7109 111.8055 111.0456 107.4929 108.4019 107.2153 127.3311 119.9565 112.7122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 165.2534 43.79 -74.4275 6.4175 -173.415 -146.9038 32.9388 -11.6133 168.2293 -136.7183 43.4261 -8.6936 171.4508 -59.2593 179.6343 64.5546 177.6699 56.5635 -58.5162 62.6476 -58.4588 -173.5385 -53.5945 -175.9936 68.9479 69.1007 -53.2984 -168.3569 -175.8366 61.7642 -53.2942 -170.7718 66.4603 -49.0828 -49.7849 -172.5528 71.9041 65.7497 -57.0181 -172.5613 -60.0062 62.7703 177.8326 62.0434 -175.1801 -60.1178 177.1707 -60.0529 55.0094 -64.9718 57.5579 172.9296 58.2668 -179.2035 -63.8319 173.3665 -64.1038 51.2679 -179.6875 -57.5079 59.0324 57.9299 -179.8904 -63.3502 -57.7257 64.4539 -179.0058 -176.724 61.2413 -55.1646 60.678 -61.3567 -177.7626 -54.5549 -176.5896 67.0044 -62.9958 176.2071 59.0974 174.8868 54.0897 -63.02 59.398 -61.3991 -178.5089 -179.3468 58.1656 -57.4714 -56.6364 -179.1239 65.239 59.24 -63.2476 -178.8846 -56.8292 66.4656 -178.2507 64.4418 -172.2635 -56.9797 -179.7645 -56.4698 58.814 60.4016 -179.7712 -60.0686 -177.1348 -57.3076 62.3951 -61.363 58.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0475359987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 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5.663836 2.158915 5.726507 2.801224 7.202836 3.482333 7.706415 5.143928 3.885054 4.300619 5.140214 3.851437 2.478691 2.439605 3.709224 4.902918 1.750317 0.000000 5.879623 5.721186 4.989618 4.182408 2.802550 5.144671 2.159972 5.591261 1.098145 6.309941 2.156843 7.164518 2.792863 6.605915 4.212875 5.411387 4.822907 4.292062 2.512657 3.225810 6.107442 5.017128 3.061080 2.503045 4.917233 6.442756 0.000000 6.355940 5.837256 5.799579 4.713740 3.503392 5.207145 2.156711 5.565964 1.097339 6.611424 2.153537 7.369442 2.741389 6.754452 4.183740 5.875116 5.595569 4.828153 3.717193 3.881818 6.218801 4.754116 2.500173 2.416650 4.783081 6.179441 1.754262 0.000000 3.938176 6.002945 5.869613 3.447543 4.348876 2.792305 5.397620 2.155109 6.632298 1.097065 6.667027 2.157782 8.144003 3.499220 8.575840 5.097737 3.038891 4.293204 5.054458 3.999318 2.605855 3.770903 5.137608 5.874588 3.061902 2.507153 7.097125 7.433400 0.000000 2.608011 4.728471 4.212116 2.794313 3.159342 2.816638 4.404446 2.163826 5.402024 1.092997 5.288404 2.138971 6.698233 2.782909 7.094728 3.645054 2.315233 3.829945 3.730138 2.560112 3.188152 3.816232 4.361964 5.075294 2.516423 3.064709 5.761080 6.334066 1.756991 0.000000 3.749484 3.246141 2.740652 4.348517 2.877311 4.988266 2.851477 4.715574 2.169994 5.117567 1.094719 5.501178 2.154448 4.575847 2.771760 3.024457 4.748242 5.021296 3.006678 2.343096 6.034331 5.141866 3.184757 3.859061 3.812870 5.560270 2.501617 3.064990 6.116599 4.585181 0.000000 4.392744 3.413744 4.008987 4.782885 3.495467 4.959478 2.788964 4.584738 2.158380 5.390478 1.099287 5.675406 2.161482 4.707264 2.798118 3.745928 5.454594 5.416570 4.020832 3.111134 6.054405 4.795351 2.569065 3.754706 3.534954 5.151318 3.061508 2.521062 6.409153 5.200869 1.756399 0.000000 2.723482 4.827903 4.946243 5.169195 5.468230 4.725717 6.507240 3.501751 7.360272 2.156083 6.872385 1.095103 8.146738 2.145179 8.135414 3.977412 4.722245 6.196744 6.089692 4.666089 4.892241 5.606885 6.204416 7.283532 3.814252 3.775353 7.856084 8.232098 2.438818 2.465407 6.142869 6.532392 0.000000 3.391708 4.929094 5.684500 5.167683 5.527526 4.257309 6.223150 2.826017 7.172918 2.171584 6.746134 1.097442 8.077086 2.152011 8.131121 4.473984 5.053517 6.158024 6.388880 4.826199 4.445035 4.891546 5.645966 6.953150 3.151833 2.606824 7.871921 7.872127 2.513761 3.055130 6.260910 6.168110 1.762478 0.000000 6.535179 5.170068 5.389676 6.600629 5.159119 7.070346 4.201836 6.974358 2.778961 7.779608 2.161119 8.120729 1.096849 7.076344 2.160167 5.624599 7.296638 6.963192 5.258100 5.055402 8.154859 6.776670 4.368433 4.807606 5.974421 7.570302 3.128044 2.514121 8.772221 7.442299 3.059990 2.508259 8.909821 8.663377 0.000000 6.131160 5.080076 4.542982 6.277444 4.747565 7.077080 4.224469 7.054274 2.767219 7.590173 2.155837 8.003142 1.096697 6.997774 2.156884 5.186980 6.771888 6.640348 4.513822 4.615351 8.125772 7.010182 4.741331 4.865452 6.138226 7.847924 2.556859 3.035812 8.555997 7.023152 2.509073 3.062785 8.633017 8.732457 1.753161 0.000000 2.127461 2.687257 3.947283 4.837116 4.491029 4.278731 4.876849 2.850259 5.407380 2.858493 4.645860 2.158991 5.827255 1.103883 5.748208 2.618945 5.006040 5.885506 5.337138 3.589394 5.002210 4.676645 4.292458 5.831536 2.236604 3.060072 6.183026 6.070644 3.852313 3.217324 4.229849 3.977689 3.050772 2.446592 6.412608 6.578797 0.000000 2.107397 2.986460 4.111205 6.063167 5.800588 5.600700 6.436267 4.134771 6.891484 3.499960 5.981184 2.154659 7.003290 1.100612 6.639396 2.787039 5.953201 7.154080 6.492739 4.798519 6.145676 6.185147 5.973594 7.409623 3.803326 4.304584 7.544383 7.641959 4.298120 3.765032 5.365107 5.429686 2.438871 2.458052 7.712524 7.678993 1.764069 0.000000 4.878711 3.217723 3.114447 6.912672 5.460219 7.462212 5.319729 6.922319 4.245625 7.142088 2.826607 7.071395 2.174735 5.762760 1.095029 3.662687 7.210619 7.607381 5.458451 4.815926 8.507790 7.597118 5.512539 6.272674 5.930765 7.638439 4.417463 4.743620 8.204796 6.634420 2.592432 3.167654 7.580248 7.789375 3.074128 2.509949 5.477457 6.145932 0.000000 6.522506 4.657698 4.876038 8.071815 6.572315 8.582887 6.065094 8.153506 4.734434 8.594556 3.513938 8.571641 2.187244 7.252390 1.093482 5.325925 8.525264 8.637062 6.564891 6.114577 9.666804 8.524146 6.224056 6.877320 7.107804 8.785006 4.898945 4.852288 9.662743 8.161546 3.780780 3.799875 9.175808 9.193157 2.503681 2.506985 6.794794 7.612498 1.764834 0.000000 5.368998 3.339178 4.256278 7.207952 5.823824 7.450302 5.301729 6.830634 4.256726 7.334816 2.829652 7.191773 2.179872 5.842954 1.096263 4.251148 7.707527 7.893412 6.095809 5.238911 8.530396 7.375293 5.188878 6.229689 5.749119 7.339155 4.780864 4.429535 8.422684 7.072397 3.130582 2.621596 7.883664 7.696176 2.526006 3.075994 5.257875 6.170245 1.777299 1.762687 0.000000 3.190413 1.010141 2.476389 6.275877 5.107278 6.422770 5.161505 5.486062 4.664422 5.593086 3.204388 5.182707 3.522154 3.734512 2.743463 2.042378 6.521813 7.186271 5.489072 4.187439 7.407761 6.651950 4.983759 6.246966 4.504029 6.034386 5.212696 5.268353 6.683215 5.325283 2.781181 2.875289 5.733378 5.773417 4.286172 4.245434 3.417449 3.968927 2.302204 3.655023 2.354965 0.000000 2.611754 1.008411 3.225778 6.150860 5.316188 5.928681 5.473915 4.698322 5.411088 4.732214 4.167147 4.003764 4.865451 2.504687 4.294882 2.041933 6.363247 7.158173 5.946068 4.331285 6.806569 6.204132 5.028541 6.545955 3.818052 5.023374 6.131020 6.005641 5.784633 4.754569 3.774364 3.519744 4.617687 4.392369 5.496842 5.679676 2.091889 2.542301 3.976586 5.223925 3.686130 1.683479 0.000000 3.096266 2.515768 1.012255 6.444019 5.318262 7.021123 5.927770 6.256711 5.467315 5.854417 4.246291 5.553620 4.496682 4.354219 3.859023 2.038711 6.319085 7.333933 5.281976 4.375691 7.883375 7.545954 6.144599 6.954904 5.525705 7.063069 5.560990 6.348428 6.819271 5.189516 3.311311 4.506377 5.695257 6.453026 5.545782 4.649917 4.638027 4.612044 2.829698 4.559814 4.141829 2.510705 3.509352 0.000000 2.409489 3.197733 1.011349 5.237880 4.335242 5.944542 5.315566 5.320601 5.219572 4.713913 4.366526 4.677643 5.051240 3.859213 4.886937 1.999000 4.916774 6.129739 4.230126 3.415400 6.690727 6.633222 5.640145 6.265037 4.811863 6.244128 5.228885 6.248357 5.565899 3.871047 3.280169 4.710299 4.714042 5.709341 6.110866 5.103443 4.345442 4.374782 3.979148 5.725490 5.212676 3.465330 4.013282 1.678561 0.000000 C13H29N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8937,-2.1761,.5711;-1.1268,-2.6451,-.6199;-1.1666,-2.0453,1.6254;1.8747,2.4262,.9065;.4012,1.9893,.8821;2.6582,2.1566,-.392;-.4273,2.6665,-.2175;2.6019,.7049,-.8911;-1.9378,2.4136,-.1161;3.1638,-.3176,.103;-2.356,.9525,-.3178;3.1169,-1.7684,-.3934;-3.8768,.7628,-.2872;1.6952,-2.2915,-.6355;-4.3113,-.6938,-.4713;-.3752,-2.2909,.4968;2.3748,1.9273,1.7433;1.9244,3.5008,1.123;-.0474,2.2243,1.8556;.3436,.9008,.7817;3.7055,2.4413,-.2317;2.2851,2.8162,-1.1835;-.0766,2.3375,-1.2033;-.2472,3.7484,-.1781;1.5639,.4521,-1.1321;3.1565,.6328,-1.8354;-2.2945,2.7553,.8647;-2.453,3.0344,-.86;4.2022,-.0526,.3377;2.6069,-.267,1.0422;-1.9021,.3194,.4514;-1.9649,.5973,-1.2817;3.5975,-2.4153,.3481;3.6893,-1.8673,-1.3245;-4.3372,1.3827,-1.0662;-4.2643,1.1369,.6681;1.2512,-1.7351,-1.4793;1.7576,-3.3422,-.9571;-3.9036,-1.3234,.3265;-5.3995,-.7989,-.4493;-3.9666,-1.0887,-1.4341;-2.0382,-2.2147,-.6863;-.629,-2.652,-1.4968;-1.909,-2.718,1.7701;-.5935,-1.928,2.4505; 0.5014259 0.3596039 0.2356648 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.47D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 45 MxSgA2= 45. 1 -7.86089872e-01 -2.22768297e-01 -3.04227815e-01 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005343736 -0.000515232 0.005202065 0.004158199 0.002396305 -0.006583043 0.004952731 -0.003151987 0.006405560 -0.001694044 -0.001644171 0.003633862 0.000925604 0.002396434 0.002406936 -0.001938698 -0.002691419 -0.002326773 -0.000271270 -0.001828118 -0.002073708 0.001197350 0.000598379 -0.003178272 0.001345013 -0.002307961 -0.000056716 -0.001640432 -0.000854561 0.002846679 -0.001350795 0.001910606 0.000220153 -0.003969268 0.001617418 -0.000610966 0.001816531 -0.001224162 0.000400080 -0.002494628 0.001782115 -0.006423755 0.001375361 0.003148107 -0.000080712 0.000680590 0.000589963 0.000979792 -0.000833283 0.000755736 0.000828912 0.000143835 -0.001794617 0.000261012 0.000892362 -0.000341547 0.001396477 -0.000134917 0.000423327 -0.000499672 -0.001779379 -0.000196204 0.000268524 0.000803227 -0.000854454 -0.000833610 -0.000340895 0.000671494 -0.000975590 -0.000583880 -0.001574336 0.000227387 0.000680879 0.000086336 0.000239977 -0.000913350 0.000344120 -0.001505849 0.000463831 -0.000255833 0.001668479 0.001023531 -0.000846703 -0.001260563 -0.001571158 -0.000596009 0.000130696 0.000782761 0.000050398 0.000377025 -0.000433137 0.000590009 0.000547712 -0.000474755 0.000374173 -0.001378334 -0.000422465 0.001194224 0.001298562 -0.000767010 -0.000211435 -0.001712660 0.000640585 -0.001068695 -0.001397946 0.000403715 -0.000748330 0.001714871 0.001370038 -0.001015768 -0.000075744 0.000527926 0.001993888 0.000051026 -0.000845108 0.001075511 0.001339619 0.002310463 0.000254839 0.000086814 -0.000770117 0.000649594 -0.002020554 0.002708261 -0.000686727 0.000143253 -0.001580237 0.000128004 -0.002501117 0.002922635 0.001858695 0.000303266 -0.001972863 -0.000481408 0.002516845 0.006583043 0.001898866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -677.370817804421 -677.370818681773 -0.000000877352 -677.370818685733 -0.000000003959 -677.370818691857 -0.000000006124 -677.370818692039 -0.000000000182 -677.370818692242 -0.000000000204 -677.370818692175 0.000000000067 -677.370818692 7 6.740967503234e+02 -3.986730729704e+03 1.427858731372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73291.300S Mon Oct 7 17:57:35 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.069285 -0.384827 -0.362947 -0.341184 -0.124166 -0.330103 -0.247147 -0.167555 -0.606449 -0.220922 0.092539 -0.397718 -0.323389 -0.300958 -0.587602 -0.062393 0.142080 0.131014 0.128390 0.165577 0.130147 0.140392 0.138893 0.135831 0.128329 0.126086 0.150134 0.139238 0.130456 0.161227 0.188854 0.138843 0.149271 0.130963 0.136938 0.140058 0.082597 0.149351 0.133557 0.146277 0.128556 0.244329 0.239685 0.229926 0.247103 -0.00000 -14.33100 -14.32159 -14.27199 -10.26709 -10.18794 -10.16630 -10.16592 -10.15861 -10.15761 -10.15624 -10.15434 -10.15413 -10.15367 -10.15273 -10.15192 -10.14815 -0.98110 -0.87830 -0.86999 -0.81215 -0.79784 -0.77600 -0.75060 -0.71822 -0.68416 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23.95924 23.97005 23.97622 23.98942 35.54796 35.66458 35.72908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066344 -0.375332 -0.365094 -0.338016 -0.128022 -0.329843 -0.254548 -0.167058 -0.584123 -0.220166 0.064774 -0.413314 -0.307472 -0.287602 -0.593983 -0.078595 0.142353 0.130868 0.128124 0.169532 0.129994 0.140891 0.138154 0.135287 0.125784 0.126206 0.149720 0.138693 0.130398 0.160860 0.192182 0.139633 0.150549 0.131868 0.137034 0.140374 0.087708 0.150507 0.132106 0.147037 0.130388 0.241106 0.240416 0.228950 0.248016 -0.00000 -7.90507975e-01 -2.22251735e-01 -3.04014652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0093 -0.5649 -0.7727 2.2256 -105.1565 -108.4137 -101.6707 4.0745 -2.3558 0.8702 -0.0762 -3.3334 3.4096 4.0745 -2.3558 0.8702 -14.1412 -4.5756 11.0320 -10.0815 -11.5586 0.9825 -10.2813 -17.1422 2.4684 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -677.3708187 4.277E-9 3.175E-6 -0.2999785,-2.386262,2.6862405,3.1311844,1.5815271,-0.3778597 C01 [X(C13H29N3)] 0.7973144 0.2303022 -0.2792389 -0.000012440 -0.000003963 0.000010013 0.000000108 -0.000004371 0.000002637 -0.000008914 0.000010783 0.000002492 0.000000325 -0.000001395 0.000001645 -0.000000223 0.000002194 0.000003713 -0.000000386 -0.000002122 -0.000004082 -0.000000895 -0.000002178 -0.000005473 0.000003616 0.000000885 -0.000002325 -0.000000243 -0.000003149 0.000001058 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0.000000019 0.000000629 0.000000794 0.000000379 0.000001655 0.000000383 0.000000260 0.000001470 0.000001052 -0.000001041 0.000001632 0.000001191 0.000001787 -0.000000531 0.000002181 0.000000080 -0.000001361 -0.000000983 0.000001516 0.000000592 -0.000000600 0.000003975 0.000002053 0.000001344 -0.000003910 -0.000002113 0.000000525 -0.000002219 -0.000000143 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9287,2.1443,.4833;1.1269,2.6242,-.6415;1.0919,2.0781,1.6176;-1.8367,-2.4671,.8928;-.3717,-2.0023,.9135;-2.5749,-2.2432,-.4405;.5107,-2.6891,-.1374;-2.5263,-.8028,-.9721;2.0112,-2.4047,.0149;-3.1445,.2317,-.025;2.4098,-.9409,-.2062;-3.1055,1.671,-.5543;3.9245,-.7212,-.1228;-1.6854,2.2157,-.7551;4.3389,.7388,-.3256;.3398,2.2818,.4543;-2.3776,-1.9584,1.6977;-1.8748,-3.537,1.1332;.0437,-2.2058,1.9087;-.3304,-.9156,.789;-3.6221,-2.5443,-.313;-2.1596,-2.9139,-1.2012;.1918,-2.3902,-1.1433;.3491,-3.773,-.0786;-1.4847,-.5358,-1.1798;-3.0456,-.7637,-1.9382;2.3365,-2.7162,1.0164;2.5658,-3.0327,-.6938;-4.186,-.0477,.1767;-2.6231,.2139,.9355;1.9152,-.2989,.5298;2.0493,-.616,-1.1926;-3.6259,2.3258,.1527;-3.6436,1.737,-1.5085;4.4258,-1.3501,-.8686;4.2821,-1.0652,.8553;-1.1993,1.6484,-1.5678;-1.7548,3.2572,-1.1041;3.8894,1.379,.4408;5.4233,.8655,-.2651;4.024,1.1043,-1.31;2.048,2.2101,-.663;.6629,2.6008,-1.5365;1.8158,2.7683,1.7738;.49,1.9692,2.423; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization CONF30 gas EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9287,2.1443,.4833;1.1269,2.6242,-.6415;1.0919,2.0781,1.6176;-1.8367,-2.4671,.8928;-.3717,-2.0023,.9135;-2.5749,-2.2432,-.4405;.5107,-2.6891,-.1374;-2.5263,-.8028,-.9721;2.0112,-2.4047,.0149;-3.1445,.2316,-.025;2.4098,-.9409,-.2062;-3.1055,1.671,-.5543;3.9245,-.7212,-.1228;-1.6854,2.2157,-.7551;4.3389,.7389,-.3256;.3398,2.2818,.4543;-2.3776,-1.9584,1.6977;-1.8748,-3.537,1.1332;.0437,-2.2058,1.9087;-.3304,-.9156,.789;-3.6221,-2.5443,-.313;-2.1596,-2.9139,-1.2012;.1918,-2.3902,-1.1433;.3491,-3.773,-.0786;-1.4847,-.5358,-1.1798;-3.0456,-.7637,-1.9382;2.3365,-2.7162,1.0164;2.5658,-3.0327,-.6938;-4.186,-.0477,.1767;-2.6231,.2139,.9355;1.9152,-.2989,.5298;2.0493,-.616,-1.1926;-3.6259,2.3258,.1527;-3.6436,1.737,-1.5085;4.4258,-1.3501,-.8686;4.2821,-1.0652,.8553;-1.1993,1.6484,-1.5678;-1.7548,3.2572,-1.1041;3.8894,1.379,.4408;5.4233,.8655,-.2651;4.024,1.1043,-1.31;2.048,2.2101,-.663;.6629,2.6008,-1.5365;1.8158,2.7683,1.7738;.49,1.9692,2.423; Optimization CONF30 gas Redundant internal coordinates found in file. (old form). 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4531 1.2762 1.3919 1.0101 1.0084 1.4002 1.0123 1.0113 1.5371 1.5404 1.0951 1.0972 1.5344 1.0974 1.0946 1.5362 1.097 1.0958 1.5348 1.0968 1.0975 1.5327 1.0952 1.0975 1.5331 1.0981 1.0973 1.5341 1.0971 1.093 1.5329 1.0947 1.0993 1.5342 1.0951 1.0974 1.5312 1.0968 1.0967 1.1039 1.1006 1.095 1.0935 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 119.5336 115.5653 115.6502 113.0243 114.4055 110.9526 112.0929 115.1156 108.6884 108.9632 109.3921 108.3407 105.9501 113.8013 108.4755 109.5497 108.6894 110.1679 105.8318 114.876 108.4814 109.287 109.1284 108.7647 105.9292 114.2895 109.815 108.7082 108.946 108.7579 105.9917 113.9692 108.925 108.8497 109.6443 109.2119 105.928 114.6315 109.1147 108.9079 108.9884 108.7783 106.0755 114.1918 108.9415 109.859 109.0551 107.8333 106.6921 112.7006 110.2175 109.042 109.0156 109.2995 106.364 113.6907 109.036 110.1125 108.1895 108.5838 106.9987 113.3822 109.4125 109.0098 109.4556 109.2082 106.1144 110.671 111.8905 110.4648 108.7555 108.6078 106.3011 110.7109 111.8055 111.0456 107.4929 108.4019 107.2153 127.3311 119.9565 112.7122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 165.2534 43.79 -74.4275 6.4175 -173.415 -146.9038 32.9388 -11.6133 168.2293 -136.7183 43.4261 -8.6936 171.4508 -59.2593 179.6343 64.5546 177.6699 56.5635 -58.5162 62.6476 -58.4588 -173.5385 -53.5945 -175.9936 68.9479 69.1007 -53.2984 -168.3569 -175.8366 61.7642 -53.2942 -170.7718 66.4603 -49.0828 -49.7849 -172.5528 71.9041 65.7497 -57.0181 -172.5613 -60.0062 62.7703 177.8326 62.0434 -175.1801 -60.1178 177.1707 -60.0529 55.0094 -64.9718 57.5579 172.9296 58.2668 -179.2035 -63.8319 173.3665 -64.1038 51.2679 -179.6875 -57.5079 59.0324 57.9299 -179.8904 -63.3502 -57.7257 64.4539 -179.0058 -176.724 61.2413 -55.1646 60.678 -61.3567 -177.7626 -54.5549 -176.5896 67.0044 -62.9958 176.2071 59.0974 174.8868 54.0897 -63.02 59.398 -61.3991 -178.5089 -179.3468 58.1656 -57.4714 -56.6364 -179.1239 65.239 59.24 -63.2476 -178.8846 -56.8292 66.4656 -178.2507 64.4418 -172.2635 -56.9797 -179.7645 -56.4698 58.814 60.4016 -179.7712 -60.0686 -177.1348 -57.3076 62.3951 -61.363 58.4642 178.1669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00174 0.00226 0.00251 0.00314 0.00329 0.00337 0.00394 0.00421 0.00455 0.00647 0.00703 0.00871 0.01058 0.01677 0.01691 0.02661 0.03246 0.03341 0.03472 0.03559 0.03702 0.03791 0.03830 0.03850 0.03866 0.03873 0.03890 0.03901 0.03905 0.03936 0.03970 0.04040 0.04071 0.04226 0.04254 0.04345 0.04563 0.04736 0.04862 0.05237 0.05676 0.07028 0.07090 0.07104 0.07154 0.07278 0.07364 0.07432 0.07525 0.07622 0.07678 0.08452 0.09752 0.09952 0.10168 0.10883 0.11141 0.11648 0.11947 0.12078 0.12765 0.13082 0.13226 0.13281 0.13505 0.13665 0.13879 0.14341 0.14428 0.15158 0.15753 0.19218 0.19646 0.20194 0.20602 0.22421 0.22637 0.22851 0.23059 0.23792 0.24029 0.25491 0.26337 0.26492 0.27115 0.27127 0.27729 0.28535 0.28685 0.29453 0.30367 0.30747 0.30927 0.31278 0.31716 0.31810 0.31831 0.31905 0.31948 0.32036 0.32054 0.32169 0.32205 0.32305 0.32517 0.32629 0.32749 0.32828 0.32974 0.33014 0.33083 0.33288 0.33349 0.33541 0.33609 0.33781 0.33983 0.34387 0.35477 0.37883 0.40420 0.44439 0.45851 0.46500 0.46714 0.47470 0.54314 0.73716 1.31714 Angle between quadratic step and forces= 65.78 degrees. 1 2 0.00008734 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.74593 2.41175 2.63033 1.90889 1.90562 2.64591 1.91289 1.91117 2.90467 2.91089 2.06939 2.07345 2.89957 2.07382 2.06851 2.90295 2.07304 2.07082 2.90041 2.07264 2.07392 2.89646 2.06956 2.07399 2.89717 2.07519 2.07367 2.89907 2.07315 2.06546 2.89672 2.06872 2.07735 2.89914 2.06944 2.07387 2.89348 2.07275 2.07246 2.08604 2.07986 2.06931 2.06638 2.07164 2.08625 2.01699 2.01848 1.97265 1.99675 1.93649 1.95639 2.00915 1.89697 1.90177 1.90925 1.89090 1.84918 1.98621 1.89325 1.91200 1.89699 1.92279 1.84711 2.00496 1.89336 1.90742 1.90465 1.89830 1.84881 1.99473 1.91663 1.89732 1.90147 1.89818 1.84990 1.98914 1.90110 1.89979 1.91365 1.90611 1.84879 2.00070 1.90441 1.90080 1.90221 1.89854 1.85137 1.99302 1.90139 1.91740 1.90337 1.88205 1.86213 1.96700 1.92366 1.90314 1.90268 1.90764 1.85640 1.98428 1.90304 1.92183 1.88826 1.89514 1.86748 1.97889 1.90961 1.90258 1.91036 1.90604 1.85205 1.93157 1.95286 1.92797 1.89814 1.89556 1.85530 1.93227 1.95137 1.93811 1.87611 1.89197 1.87126 2.22235 2.09364 1.96720 2.88422 0.76428 -1.29900 0.11201 -3.02666 -2.56396 0.57489 -0.20269 2.93616 -2.38618 0.75793 -0.15173 2.99238 -1.03427 3.13521 1.12669 3.10092 0.98722 -1.02130 1.09341 -1.02030 -3.02882 -0.93540 -3.07167 1.20337 1.20603 -0.93023 -2.93838 -3.06893 1.07799 -0.93016 -2.98053 1.15995 -0.85666 -0.86891 -3.01161 1.25496 1.14755 -0.99515 -3.01176 -1.04731 1.09555 3.10376 1.08286 -3.05747 -1.04925 3.09221 -1.04812 0.96010 -1.13397 1.00458 3.01819 1.01695 -3.12769 -1.11408 3.02582 -1.11882 0.89479 -3.13614 -1.00370 1.03031 1.01107 -3.13968 -1.10567 -1.00750 1.12493 -3.12424 -3.08442 1.06886 -0.96280 1.05903 -1.07088 -3.10254 -0.95216 -3.08207 1.16945 -1.09948 3.07539 1.03144 3.05235 0.94404 -1.09991 1.03669 -1.07162 -3.11557 -3.13019 1.01518 -1.00307 -0.98849 -3.12630 1.13864 1.03393 -1.10388 -3.12213 -0.99186 1.16004 -3.11106 1.12472 -3.00656 -0.99448 -3.13748 -0.98558 1.02650 1.05421 -3.13760 -1.04839 -3.09158 -1.00021 1.08900 -1.07099 1.02039 3.10960 0.00001 0.00001 -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 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-0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00010 -0.00007 -0.00006 -0.00008 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00000 -0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00005 0.00003 0.00005 0.00006 0.00007 0.00010 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00007 -0.00007 -0.00008 0.00001 -0.00005 0.00006 0.00011 0.00022 0.00028 -0.00026 -0.00031 -0.00001 -0.00007 0.00008 0.00008 0.00006 0.00008 0.00009 0.00006 0.00008 0.00008 0.00005 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00010 -0.00007 -0.00006 -0.00008 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00000 -0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 2.74596 2.41178 2.63031 1.90888 1.90561 2.64587 1.91287 1.91116 2.90467 2.91090 2.06939 2.07345 2.89958 2.07382 2.06851 2.90296 2.07304 2.07082 2.90042 2.07264 2.07392 2.89647 2.06955 2.07399 2.89719 2.07520 2.07367 2.89908 2.07316 2.06546 2.89673 2.06871 2.07735 2.89914 2.06945 2.07387 2.89349 2.07275 2.07246 2.08603 2.07985 2.06930 2.06639 2.07164 2.08623 2.01705 2.01850 1.97269 1.99681 1.93656 1.95649 2.00914 1.89697 1.90176 1.90925 1.89091 1.84919 1.98620 1.89325 1.91201 1.89699 1.92278 1.84713 2.00495 1.89336 1.90741 1.90465 1.89831 1.84882 1.99471 1.91664 1.89732 1.90148 1.89818 1.84991 1.98913 1.90110 1.89978 1.91366 1.90610 1.84880 2.00072 1.90442 1.90080 1.90219 1.89852 1.85137 1.99302 1.90139 1.91741 1.90337 1.88205 1.86213 1.96696 1.92366 1.90315 1.90269 1.90764 1.85642 1.98428 1.90304 1.92182 1.88825 1.89516 1.86748 1.97890 1.90961 1.90257 1.91036 1.90604 1.85205 1.93155 1.95285 1.92797 1.89816 1.89557 1.85532 1.93227 1.95138 1.93812 1.87610 1.89200 1.87124 2.22236 2.09361 1.96721 2.88415 0.76421 -1.29909 0.11202 -3.02671 -2.56390 0.57500 -0.20247 2.93644 -2.38645 0.75762 -0.15175 2.99232 -1.03419 3.13529 1.12675 3.10101 0.98730 -1.02124 1.09348 -1.02022 -3.02876 -0.93537 -3.07163 1.20340 1.20606 -0.93020 -2.93835 -3.06889 1.07804 -0.93012 -2.98051 1.15996 -0.85665 -0.86890 -3.01161 1.25496 1.14758 -0.99513 -3.01175 -1.04732 1.09553 3.10376 1.08284 -3.05749 -1.04927 3.09220 -1.04813 0.96010 -1.13400 1.00455 3.01817 1.01693 -3.12771 -1.11409 3.02580 -1.11883 0.89479 -3.13611 -1.00368 1.03033 1.01109 -3.13966 -1.10565 -1.00749 1.12495 -3.12423 -3.08449 1.06880 -0.96289 1.05895 -1.07095 -3.10264 -0.95223 -3.08213 1.16937 -1.09950 3.07539 1.03145 3.05234 0.94405 -1.09990 1.03668 -1.07161 -3.11556 -3.13024 1.01513 -1.00311 -0.98855 -3.12637 1.13857 1.03390 -1.10392 -3.12216 -0.99187 1.16002 -3.11106 1.12470 -3.00660 -0.99449 -3.13750 -0.98561 1.02650 1.05422 -3.13760 -1.04842 -3.09157 -1.00020 1.08898 -1.07097 1.02040 3.10958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000376 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.755454e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4531 1.2762 1.3919 1.0101 1.0084 1.4002 1.0123 1.0113 1.5371 1.5404 1.0951 1.0972 1.5344 1.0974 1.0946 1.5362 1.097 1.0958 1.5348 1.0968 1.0975 1.5327 1.0952 1.0975 1.5331 1.0981 1.0973 1.5341 1.0971 1.093 1.5329 1.0947 1.0993 1.5342 1.0951 1.0974 1.5312 1.0968 1.0967 1.1039 1.1006 1.095 1.0935 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 119.5336 115.5653 115.6502 113.0243 114.4055 110.9526 112.0929 115.1156 108.6884 108.9632 109.3921 108.3407 105.9501 113.8013 108.4755 109.5497 108.6894 110.1679 105.8318 114.876 108.4814 109.287 109.1284 108.7647 105.9292 114.2895 109.815 108.7082 108.946 108.7579 105.9917 113.9692 108.925 108.8497 109.6443 109.2119 105.928 114.6315 109.1147 108.9079 108.9884 108.7783 106.0755 114.1918 108.9415 109.859 109.0551 107.8333 106.6921 112.7006 110.2175 109.042 109.0156 109.2995 106.364 113.6907 109.036 110.1125 108.1895 108.5838 106.9987 113.3822 109.4125 109.0098 109.4556 109.2082 106.1144 110.671 111.8905 110.4648 108.7555 108.6078 106.3011 110.7109 111.8055 111.0456 107.4929 108.4019 107.2153 127.3311 119.9565 112.7122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 165.2534 43.79 -74.4275 6.4175 -173.415 -146.9038 32.9388 -11.6133 168.2293 -136.7183 43.4261 -8.6936 171.4508 -59.2593 179.6343 64.5546 177.6699 56.5635 -58.5162 62.6476 -58.4588 -173.5385 -53.5945 -175.9936 68.9479 69.1007 -53.2984 -168.3569 -175.8366 61.7642 -53.2942 -170.7718 66.4603 -49.0828 -49.7849 -172.5528 71.9041 65.7497 -57.0181 -172.5613 -60.0062 62.7703 177.8326 62.0434 -175.1801 -60.1178 177.1707 -60.0529 55.0094 -64.9718 57.5579 172.9296 58.2668 -179.2035 -63.8319 173.3665 -64.1038 51.2679 -179.6875 -57.5079 59.0324 57.9299 -179.8904 -63.3502 -57.7257 64.4539 -179.0058 -176.724 61.2413 -55.1646 60.678 -61.3567 -177.7626 -54.5549 -176.5896 67.0044 -62.9958 176.2071 59.0974 174.8868 54.0897 -63.02 59.398 -61.3991 -178.5089 -179.3468 58.1656 -57.4714 -56.6364 -179.1239 65.239 59.24 -63.2476 -178.8846 -56.8292 66.4656 -178.2507 64.4418 -172.2635 -56.9797 -179.7645 -56.4698 58.814 60.4016 -179.7712 -60.0686 -177.1348 -57.3076 62.3951 -61.363 58.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 542 A 526 A 526 808 542 64 64 1207.4518570782 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474277628 0.000000 2.391801 0.000000 2.318148 2.324391 0.000000 4.717693 6.087493 5.455353 0.000000 4.205913 5.105709 4.391832 1.537088 0.000000 4.776352 6.118415 6.029535 1.540379 2.597177 0.000000 5.081153 5.372575 5.113109 2.573048 1.534384 3.132289 0.000000 3.654568 5.019882 5.300748 2.592948 3.104319 1.536174 3.671256 0.000000 5.436491 5.148057 4.848650 3.947276 2.578276 4.611475 1.534832 4.912173 0.000000 2.970892 4.934433 4.904546 3.136207 3.682370 2.573359 4.680102 1.532740 5.790777 0.000000 4.597709 3.813810 3.765270 4.644304 3.180697 5.157322 2.582168 4.997093 1.533118 5.679579 0.000000 2.457430 4.339227 4.743510 4.563768 4.808515 3.951727 5.679888 2.574879 6.566304 1.534121 6.112430 0.000000 5.668501 4.391757 4.346110 6.105031 4.601387 6.682828 3.940492 6.507053 2.552261 7.133626 1.532879 7.438444 0.000000 1.453085 2.844052 3.655446 4.966600 4.722515 4.557671 5.409377 3.140959 5.967088 2.568756 5.199635 1.534159 6.363714 0.000000 5.511498 3.737819 4.014007 7.063991 5.589160 7.530338 5.142111 7.065799 3.926293 7.506542 2.560690 7.505990 1.531165 6.217526 0.000000 1.276241 1.391910 1.400155 5.242246 4.367028 5.456361 5.008873 4.445667 4.994987 4.070990 3.886742 3.641454 4.711822 2.359772 4.356775 0.000000 4.517270 6.225162 5.323250 1.095076 2.154184 2.166130 3.499028 2.913003 4.721481 2.890007 5.251541 4.332909 6.675424 4.890666 7.515259 5.187405 0.000000 5.796022 7.079480 6.369088 1.097223 2.159316 2.154142 2.832577 3.511756 4.199235 4.141975 5.185654 5.611199 6.567977 6.057632 7.682453 6.262848 1.750273 0.000000 4.679727 5.568190 4.419856 2.153154 1.097418 3.518082 2.153556 4.107570 2.738074 4.454704 3.416243 5.568931 4.625110 5.443802 5.666660 4.726624 2.442974 2.460504 0.000000 3.132792 4.086568 3.416415 2.164907 1.094608 2.883090 2.170397 2.817204 2.880894 3.146136 2.915375 4.024515 4.355840 3.745115 5.077527 3.283996 2.470646 3.061889 1.748692 0.000000 5.465393 7.026570 6.878597 2.155810 3.516078 1.097007 4.138976 2.160482 5.644524 2.831372 6.242217 4.253679 7.766011 5.157835 8.611338 6.290920 2.436217 2.475865 4.299783 3.834346 0.000000 5.471541 6.464106 6.590774 2.165340 2.915362 1.095828 2.883174 2.154925 4.374243 3.499699 5.075671 4.725994 6.556541 5.170768 7.505983 5.998580 3.060083 2.432787 3.876481 3.361586 1.750461 0.000000 4.945944 5.125392 5.328996 2.875171 2.167544 2.858359 1.096794 3.152354 2.156799 4.388111 2.810332 5.264290 4.214282 4.988862 5.259018 4.939768 3.854821 3.281530 3.061117 2.486130 3.906252 2.409779 0.000000 6.079697 6.468825 6.137143 2.725252 2.153839 3.319807 1.097472 4.229519 2.154874 5.314663 3.504771 6.465185 4.700971 6.360969 6.027914 6.078216 3.726006 2.543615 2.549270 3.062541 4.163558 2.879612 1.752323 0.000000 3.202727 4.134636 4.614821 2.854735 2.787718 2.156500 3.115278 1.095162 4.140247 2.162706 4.034750 2.808594 5.514682 2.791265 6.022320 3.733300 3.331822 3.809090 3.829273 2.313659 3.058355 2.472166 2.500186 3.880136 0.000000 4.336044 5.528895 6.151321 3.518201 4.100761 2.157263 4.426887 1.097510 5.663836 2.158915 5.726507 2.801224 7.202836 3.482333 7.706415 5.143928 3.885054 4.300619 5.140214 3.851437 2.478691 2.439605 3.709224 4.902918 1.750317 0.000000 5.879623 5.721186 4.989618 4.182408 2.802550 5.144671 2.159972 5.591261 1.098145 6.309941 2.156843 7.164518 2.792863 6.605915 4.212875 5.411387 4.822907 4.292062 2.512657 3.225810 6.107442 5.017128 3.061080 2.503045 4.917233 6.442756 0.000000 6.355940 5.837256 5.799579 4.713740 3.503392 5.207145 2.156711 5.565964 1.097339 6.611424 2.153537 7.369442 2.741389 6.754452 4.183740 5.875116 5.595569 4.828153 3.717193 3.881818 6.218801 4.754116 2.500173 2.416650 4.783081 6.179441 1.754262 0.000000 3.938176 6.002945 5.869613 3.447543 4.348876 2.792305 5.397620 2.155109 6.632298 1.097065 6.667027 2.157782 8.144003 3.499220 8.575840 5.097737 3.038891 4.293204 5.054458 3.999318 2.605855 3.770903 5.137608 5.874588 3.061902 2.507153 7.097125 7.433400 0.000000 2.608011 4.728471 4.212116 2.794313 3.159342 2.816638 4.404446 2.163826 5.402024 1.092997 5.288404 2.138971 6.698233 2.782909 7.094728 3.645054 2.315233 3.829945 3.730138 2.560112 3.188152 3.816232 4.361964 5.075294 2.516423 3.064709 5.761080 6.334066 1.756991 0.000000 3.749484 3.246141 2.740652 4.348517 2.877311 4.988266 2.851477 4.715574 2.169994 5.117567 1.094719 5.501178 2.154448 4.575847 2.771760 3.024457 4.748242 5.021296 3.006678 2.343096 6.034331 5.141866 3.184757 3.859061 3.812870 5.560270 2.501617 3.064990 6.116599 4.585181 0.000000 4.392744 3.413744 4.008987 4.782885 3.495467 4.959478 2.788964 4.584738 2.158380 5.390478 1.099287 5.675406 2.161482 4.707264 2.798118 3.745928 5.454594 5.416570 4.020832 3.111134 6.054405 4.795351 2.569065 3.754706 3.534954 5.151318 3.061508 2.521062 6.409153 5.200869 1.756399 0.000000 2.723482 4.827903 4.946243 5.169195 5.468230 4.725717 6.507240 3.501751 7.360272 2.156083 6.872385 1.095103 8.146738 2.145179 8.135414 3.977412 4.722245 6.196744 6.089692 4.666089 4.892241 5.606885 6.204416 7.283532 3.814252 3.775353 7.856084 8.232098 2.438818 2.465407 6.142869 6.532392 0.000000 3.391708 4.929094 5.684500 5.167683 5.527526 4.257309 6.223150 2.826017 7.172918 2.171584 6.746134 1.097442 8.077086 2.152011 8.131121 4.473984 5.053517 6.158024 6.388880 4.826199 4.445035 4.891546 5.645966 6.953150 3.151833 2.606824 7.871921 7.872127 2.513761 3.055130 6.260910 6.168110 1.762478 0.000000 6.535179 5.170068 5.389676 6.600629 5.159119 7.070346 4.201836 6.974358 2.778961 7.779608 2.161119 8.120729 1.096849 7.076344 2.160167 5.624599 7.296638 6.963192 5.258100 5.055402 8.154859 6.776670 4.368433 4.807606 5.974421 7.570302 3.128044 2.514121 8.772221 7.442299 3.059990 2.508259 8.909821 8.663377 0.000000 6.131160 5.080076 4.542982 6.277444 4.747565 7.077080 4.224469 7.054274 2.767219 7.590173 2.155837 8.003142 1.096697 6.997774 2.156884 5.186980 6.771888 6.640348 4.513822 4.615351 8.125772 7.010182 4.741331 4.865452 6.138226 7.847924 2.556859 3.035812 8.555997 7.023152 2.509073 3.062785 8.633017 8.732457 1.753161 0.000000 2.127461 2.687257 3.947283 4.837116 4.491029 4.278731 4.876849 2.850259 5.407380 2.858493 4.645860 2.158991 5.827255 1.103883 5.748208 2.618945 5.006040 5.885506 5.337138 3.589394 5.002210 4.676645 4.292458 5.831536 2.236604 3.060072 6.183026 6.070644 3.852313 3.217324 4.229849 3.977689 3.050772 2.446592 6.412608 6.578797 0.000000 2.107397 2.986460 4.111205 6.063167 5.800588 5.600700 6.436267 4.134771 6.891484 3.499960 5.981184 2.154659 7.003290 1.100612 6.639396 2.787039 5.953201 7.154080 6.492739 4.798519 6.145676 6.185147 5.973594 7.409623 3.803326 4.304584 7.544383 7.641959 4.298120 3.765032 5.365107 5.429686 2.438871 2.458052 7.712524 7.678993 1.764069 0.000000 4.878711 3.217723 3.114447 6.912672 5.460219 7.462212 5.319729 6.922319 4.245625 7.142088 2.826607 7.071395 2.174735 5.762760 1.095029 3.662687 7.210619 7.607381 5.458451 4.815926 8.507790 7.597118 5.512539 6.272674 5.930765 7.638439 4.417463 4.743620 8.204796 6.634420 2.592432 3.167654 7.580248 7.789375 3.074128 2.509949 5.477457 6.145932 0.000000 6.522506 4.657698 4.876038 8.071815 6.572315 8.582887 6.065094 8.153506 4.734434 8.594556 3.513938 8.571641 2.187244 7.252390 1.093482 5.325925 8.525264 8.637062 6.564891 6.114577 9.666804 8.524146 6.224056 6.877320 7.107804 8.785006 4.898945 4.852288 9.662743 8.161546 3.780780 3.799875 9.175808 9.193157 2.503681 2.506985 6.794794 7.612498 1.764834 0.000000 5.368998 3.339178 4.256278 7.207952 5.823824 7.450302 5.301729 6.830634 4.256726 7.334816 2.829652 7.191773 2.179872 5.842954 1.096263 4.251148 7.707527 7.893412 6.095809 5.238911 8.530396 7.375293 5.188878 6.229689 5.749119 7.339155 4.780864 4.429535 8.422684 7.072397 3.130582 2.621596 7.883664 7.696176 2.526006 3.075994 5.257875 6.170245 1.777299 1.762687 0.000000 3.190413 1.010141 2.476389 6.275877 5.107278 6.422770 5.161505 5.486062 4.664422 5.593086 3.204388 5.182707 3.522154 3.734512 2.743463 2.042378 6.521813 7.186271 5.489072 4.187439 7.407761 6.651950 4.983759 6.246966 4.504029 6.034386 5.212696 5.268353 6.683215 5.325283 2.781181 2.875289 5.733378 5.773417 4.286172 4.245434 3.417449 3.968927 2.302204 3.655023 2.354965 0.000000 2.611754 1.008411 3.225778 6.150860 5.316188 5.928681 5.473915 4.698322 5.411088 4.732214 4.167147 4.003764 4.865451 2.504687 4.294882 2.041933 6.363247 7.158173 5.946068 4.331285 6.806569 6.204132 5.028541 6.545955 3.818052 5.023374 6.131020 6.005641 5.784633 4.754569 3.774364 3.519744 4.617687 4.392369 5.496842 5.679676 2.091889 2.542301 3.976586 5.223925 3.686130 1.683479 0.000000 3.096266 2.515768 1.012255 6.444019 5.318262 7.021123 5.927770 6.256711 5.467315 5.854417 4.246291 5.553620 4.496682 4.354219 3.859023 2.038711 6.319085 7.333933 5.281976 4.375691 7.883375 7.545954 6.144599 6.954904 5.525705 7.063069 5.560990 6.348428 6.819271 5.189516 3.311311 4.506377 5.695257 6.453026 5.545782 4.649917 4.638027 4.612044 2.829698 4.559814 4.141829 2.510705 3.509352 0.000000 2.409489 3.197733 1.011349 5.237880 4.335242 5.944542 5.315566 5.320601 5.219572 4.713913 4.366526 4.677643 5.051240 3.859213 4.886937 1.999000 4.916774 6.129739 4.230126 3.415400 6.690727 6.633222 5.640145 6.265037 4.811863 6.244128 5.228885 6.248357 5.565899 3.871047 3.280169 4.710299 4.714042 5.709341 6.110866 5.103443 4.345442 4.374782 3.979148 5.725490 5.212676 3.465330 4.013282 1.678561 0.000000 C13H29N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8937,-2.1761,.5711;-1.1268,-2.6451,-.6199;-1.1666,-2.0453,1.6254;1.8747,2.4262,.9065;.4012,1.9893,.8821;2.6582,2.1566,-.392;-.4273,2.6665,-.2175;2.6019,.7049,-.8911;-1.9378,2.4136,-.1161;3.1638,-.3176,.103;-2.356,.9525,-.3178;3.1169,-1.7684,-.3934;-3.8768,.7628,-.2872;1.6952,-2.2915,-.6355;-4.3113,-.6938,-.4713;-.3752,-2.2909,.4968;2.3748,1.9273,1.7433;1.9244,3.5008,1.123;-.0474,2.2243,1.8556;.3436,.9008,.7817;3.7055,2.4413,-.2317;2.2851,2.8162,-1.1835;-.0766,2.3375,-1.2033;-.2472,3.7484,-.1781;1.5639,.4521,-1.1321;3.1565,.6328,-1.8354;-2.2945,2.7553,.8647;-2.453,3.0344,-.86;4.2022,-.0526,.3377;2.6069,-.267,1.0422;-1.9021,.3194,.4514;-1.9649,.5973,-1.2817;3.5975,-2.4153,.3481;3.6893,-1.8673,-1.3245;-4.3372,1.3827,-1.0662;-4.2643,1.1369,.6681;1.2512,-1.7351,-1.4793;1.7576,-3.3422,-.9571;-3.9036,-1.3234,.3265;-5.3995,-.7989,-.4493;-3.9666,-1.0887,-1.4341;-2.0382,-2.2147,-.6863;-.629,-2.652,-1.4968;-1.909,-2.718,1.7701;-.5935,-1.928,2.4505; 0.5014259 0.3596039 0.2356648 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.47D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.370818692252 -677.370818692 1 6.740967511777e+02 -3.986730719164e+03 1.427858719978e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13950 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.32% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.44D+02 3.04D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 1.88D+01 6.55D-01. 135 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.43D-01 4.51D-02. 135 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 5.39D-04 2.38D-03. 135 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 8.78D-07 5.91D-05. 71 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 9.24D-10 1.97D-06. 9 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 9.00D-13 7.82D-08. 2 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 8.58D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 757 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.265 3.483 179.480 -3.559 3.998 156.309 272.141 1.605 234.919 -3.142 4.360 247.353 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57188.400S Mon Oct 7 21:53:11 2024 -14.33100 -14.32159 -14.27199 -10.26709 -10.18794 -10.16630 -10.16592 -10.15861 -10.15761 -10.15624 -10.15434 -10.15413 -10.15367 -10.15273 -10.15192 -10.14815 -0.98110 -0.87830 -0.86999 -0.81215 -0.79784 -0.77600 -0.75060 -0.71822 -0.68416 -0.65900 -0.62561 -0.60314 -0.59126 -0.57772 -0.56190 -0.53997 -0.53802 -0.52180 -0.47920 -0.47223 -0.46627 -0.46028 -0.45669 -0.44548 -0.43848 -0.42857 -0.41402 -0.40877 -0.40719 -0.39462 -0.38642 -0.37371 -0.36963 -0.36417 -0.35408 -0.34685 -0.33915 -0.33171 -0.32931 -0.32217 -0.31607 -0.31316 -0.30323 -0.30101 -0.29670 -0.28246 -0.25169 -0.23254 -0.00867 0.00315 0.00920 0.01232 0.01809 0.02313 0.02649 0.03255 0.03378 0.03864 0.04348 0.04869 0.05531 0.05672 0.05907 0.06143 0.06455 0.07382 0.07920 0.08170 0.08543 0.08776 0.09015 0.09300 0.10265 0.10338 0.10713 0.11000 0.11593 0.11736 0.12179 0.12271 0.12559 0.12861 0.13483 0.14166 0.14569 0.14810 0.15319 0.15647 0.15794 0.15964 0.16483 0.16702 0.17107 0.17753 0.18041 0.18444 0.18683 0.19068 0.19222 0.19613 0.19686 0.19971 0.20076 0.20649 0.20688 0.20900 0.21185 0.21468 0.21724 0.21992 0.22190 0.22421 0.23000 0.23384 0.23410 0.23665 0.24221 0.24506 0.24544 0.24769 0.25101 0.25429 0.25671 0.26111 0.26600 0.26712 0.26749 0.27304 0.27723 0.28065 0.28468 0.28482 0.28940 0.29476 0.29934 0.30160 0.30907 0.31139 0.31603 0.31906 0.32482 0.32823 0.33220 0.33454 0.33515 0.34269 0.34645 0.35794 0.36421 0.37694 0.38091 0.38720 0.39070 0.40370 0.41017 0.42243 0.42849 0.43089 0.43932 0.45228 0.45539 0.46914 0.47330 0.48066 0.48898 0.49910 0.50487 0.50794 0.50813 0.51742 0.53438 0.53737 0.55363 0.56022 0.56873 0.57362 0.58650 0.59222 0.60397 0.61268 0.61783 0.62138 0.63185 0.63450 0.64155 0.65234 0.65506 0.65968 0.66264 0.66852 0.67591 0.67822 0.68096 0.68320 0.68820 0.69373 0.69489 0.70168 0.70723 0.71222 0.71547 0.71877 0.72447 0.73140 0.73611 0.74119 0.74489 0.74793 0.75214 0.76230 0.76572 0.76787 0.77013 0.77878 0.78318 0.78759 0.79320 0.79820 0.80088 0.81059 0.81828 0.82226 0.83356 0.84043 0.84895 0.85612 0.86925 0.87742 0.89682 0.90332 0.91380 0.92410 0.94735 0.95538 0.96386 0.98031 0.99380 1.00620 1.01433 1.02212 1.02797 1.04957 1.05458 1.05957 1.08270 1.08938 1.10982 1.11074 1.12351 1.14358 1.14956 1.15408 1.17832 1.19920 1.21137 1.22462 1.24316 1.25882 1.27165 1.27995 1.28154 1.29590 1.29998 1.31317 1.33316 1.35935 1.36215 1.37608 1.40639 1.41399 1.43968 1.45660 1.46424 1.48116 1.50305 1.51771 1.51951 1.53113 1.54107 1.54542 1.55039 1.56625 1.57012 1.57357 1.58092 1.59516 1.59745 1.60092 1.60780 1.61214 1.61620 1.61874 1.62777 1.63681 1.64336 1.64504 1.64543 1.65276 1.66551 1.67033 1.67150 1.67544 1.68447 1.68757 1.69093 1.69280 1.70890 1.71190 1.72422 1.72908 1.73346 1.73516 1.74206 1.74764 1.75902 1.76073 1.76383 1.77394 1.77971 1.78817 1.79339 1.79572 1.80260 1.81913 1.82140 1.83609 1.84134 1.84633 1.85402 1.87160 1.88007 1.89290 1.90089 1.93742 1.94424 1.96586 1.97222 1.98514 1.99458 2.01458 2.02107 2.03043 2.03835 2.05518 2.06121 2.07020 2.08370 2.09802 2.11579 2.12677 2.14431 2.14993 2.15778 2.17177 2.19134 2.20659 2.22654 2.23164 2.23588 2.25374 2.26266 2.26550 2.26988 2.28311 2.29495 2.32139 2.33037 2.33603 2.34884 2.35389 2.35861 2.37050 2.38182 2.39099 2.40436 2.41379 2.42418 2.44044 2.44953 2.45273 2.46493 2.48635 2.51276 2.52428 2.52700 2.53082 2.53733 2.53939 2.55100 2.55856 2.57185 2.57230 2.58125 2.59375 2.59555 2.59960 2.61485 2.63055 2.63339 2.64055 2.65729 2.66754 2.67235 2.67984 2.68475 2.69442 2.70481 2.71332 2.71668 2.72728 2.73355 2.74109 2.74964 2.75398 2.76437 2.77154 2.78382 2.79044 2.79985 2.80681 2.80795 2.81275 2.82958 2.83972 2.84137 2.84761 2.86275 2.86701 2.88263 2.90314 2.90810 2.92716 2.92859 2.93133 2.95091 2.96584 2.97174 2.98286 2.99905 3.01096 3.02627 3.03235 3.04316 3.04922 3.06517 3.08484 3.11585 3.12583 3.15431 3.22695 3.24062 3.30227 3.36145 3.37894 3.40848 3.41973 3.45495 3.47281 3.48699 3.59894 3.71150 3.77338 3.78449 3.79510 3.79929 3.80710 3.81743 3.84679 3.85623 3.86524 3.87374 3.87634 3.88045 3.89651 4.01840 4.05743 4.07095 4.07287 4.09291 4.10341 4.12231 4.16277 4.19842 4.25042 4.29716 4.34233 4.38640 4.42907 4.45195 4.71112 4.76607 4.80351 5.07554 5.14131 23.85438 23.86151 23.87974 23.88227 23.88333 23.92100 23.93604 23.94317 23.94692 23.95924 23.97005 23.97622 23.98942 35.54796 35.66458 35.72908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066344 -0.375332 -0.365094 -0.338016 -0.128022 -0.329843 -0.254549 -0.167058 -0.584123 -0.220166 0.064774 -0.413314 -0.307472 -0.287602 -0.593983 -0.078596 0.142353 0.130868 0.128124 0.169532 0.129994 0.140892 0.138154 0.135287 0.125784 0.126206 0.149720 0.138693 0.130398 0.160860 0.192182 0.139633 0.150549 0.131868 0.137034 0.140374 0.087708 0.150507 0.132106 0.147037 0.130388 0.241106 0.240416 0.228950 0.248016 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C C C C C C C C C C -0.066344 0.106191 0.111871 -0.064795 0.169634 -0.058958 0.018893 0.084933 -0.295710 0.071093 0.396588 -0.130897 -0.030064 -0.049387 -0.184452 -0.078596 -0.00000 -7.90508012e-01 -2.22251907e-01 -3.04014806e-01 2.13265309e+02 3.48332686e+00 1.79480118e+02 -3.55864132e+00 3.99752593e+00 1.56308528e+02 -7.7574 -3.7992 -0.0005 -0.0004 -0.0000 2.6064 27.7630 29.3931 39.8011 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7572 29.3913 39.7863 61.5688 76.1464 86.8093 102.3813 115.3197 137.5573 146.1721 162.6997 202.6888 216.4665 251.1464 264.8156 272.8224 282.6838 297.3428 302.0368 345.5369 368.2527 398.8319 409.7166 419.3678 460.4595 494.4304 538.4387 563.1666 572.4147 581.8931 667.9234 720.5566 750.1235 761.4031 773.0061 789.1718 798.4303 825.9701 857.2772 866.4950 896.6213 902.7453 923.4004 931.9356 958.9918 976.2548 1003.3012 1020.8762 1039.1623 1047.5537 1061.2002 1078.8253 1084.2412 1091.6833 1095.5345 1101.1810 1112.3617 1142.4344 1146.9845 1195.5262 1201.8838 1229.6311 1236.5170 1246.1492 1271.1396 1293.4634 1302.7940 1318.1933 1326.5504 1332.8968 1336.8651 1342.4258 1351.9900 1364.6718 1380.6487 1384.5653 1385.7128 1389.6222 1398.5442 1402.8011 1405.2689 1411.4876 1413.6917 1415.8698 1480.9606 1484.5668 1491.3381 1492.9004 1494.5914 1495.4586 1498.1367 1501.6394 1502.2214 1503.4236 1509.7020 1515.4662 1518.6337 1629.5573 1648.9806 1738.7914 2920.3816 2967.0119 2982.6732 2990.1719 2996.0855 2996.7015 3000.7409 3003.3686 3003.9856 3005.1873 3005.8927 3013.0436 3015.8859 3019.8679 3027.5078 3028.1929 3031.1269 3040.6077 3049.9840 3054.0445 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35 36 37 38 39 40 41 42 43 44 45 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 227.23615 3599.21807 5018.69173 7658.08440 0.99995 0.00959 3.9E-4 -0.0096 0.99992 0.008 -3.1E-4 -0.008 0.99997 asymmetric 1 0.02406 0.01726 0.01131 0.50143 0.35960 0.23566 1097136.6 39.94 42.29 57.24 88.58 109.56 124.90 147.30 165.92 197.91 210.31 234.09 291.62 311.45 361.34 381.01 392.53 406.72 427.81 434.56 497.15 529.83 573.83 589.49 603.38 662.50 711.38 774.69 810.27 823.58 837.21 960.99 1036.72 1079.26 1095.49 1112.18 1135.44 1148.76 1188.39 1233.43 1246.69 1290.04 1298.85 1328.57 1340.85 1379.78 1404.61 1443.53 1468.81 1495.12 1507.20 1526.83 1552.19 1559.98 1570.69 1576.23 1584.35 1600.44 1643.71 1650.25 1720.10 1729.24 1769.16 1779.07 1792.93 1828.89 1861.01 1874.43 1896.59 1908.61 1917.74 1923.45 1931.45 1945.21 1963.46 1986.45 1992.08 1993.73 1999.36 2012.19 2018.32 2021.87 2030.82 2033.99 2037.12 2130.77 2135.96 2145.70 2147.95 2150.38 2151.63 2155.48 2160.52 2161.36 2163.09 2172.12 2180.42 2184.98 2344.57 2372.52 2501.73 4201.78 4268.87 4291.40 4302.19 4310.70 4311.59 4317.40 4321.18 4322.07 4323.79 4324.81 4335.10 4339.19 4344.92 4355.91 4356.89 4361.12 4374.76 4388.25 4394.09 4399.90 4407.25 4418.48 4426.94 4431.08 5092.36 5139.46 5239.19 5285.56 0.417877 0.437480 0.438424 0.369038 -676.952941 -676.933339 -676.932394 -677.001780 274.523 73.870 146.035 0.000 0.000 0.000 0.889 2.981 42.165 0.889 2.981 33.292 272.746 67.908 70.579 1 0.593 1.984 5.984 2 0.593 1.984 5.870 3 0.594 1.981 5.270 4 0.597 1.973 4.406 5 0.599 1.965 3.988 6 0.601 1.958 3.731 7 0.604 1.947 3.408 8 0.608 1.937 3.177 9 0.614 1.916 2.838 10 0.617 1.907 2.721 11 0.623 1.888 2.518 12 0.639 1.836 2.109 13 0.645 1.816 1.988 14 0.663 1.761 1.723 15 0.671 1.737 1.630 16 0.676 1.723 1.578 17 0.682 1.706 1.517 18 0.691 1.679 1.432 19 0.694 1.670 1.406 20 0.724 1.584 1.186 21 0.741 1.538 1.087 22 0.765 1.473 0.967 23 0.774 1.449 0.928 24 0.782 1.428 0.894 25 0.818 1.338 0.765 26 0.850 1.262 0.672 27 0.893 1.165 0.569 28 0.919 1.111 0.518 29 0.929 1.091 0.500 30 0.939 1.070 0.482 0.291308e+23 22.464353 51.726083 0.513899e+08 7.710878 17.754952 0.100000e+01 0.000000 0.000000 0.134639e+09 8.129170 18.718106 0.421022e+07 6.624305 15.253026 Optimization CONF30 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0093 -0.5649 -0.7727 2.2256 -105.1565 -108.4137 -101.6707 4.0745 -2.3558 0.8702 -0.0762 -3.3334 3.4096 4.0745 -2.3558 0.8702 -14.1412 -4.5756 11.0320 -10.0815 -11.5586 0.9825 -10.2813 -17.1422 2.4684 9.8124 -3846.9230 -2665.7378 -495.5042 29.0783 -7.3784 14.0362 -13.7148 -12.4499 -21.8477 -1085.6067 -732.1477 -492.7685 -11.0547 -32.2873 20.2520 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -677.3708187 1.289E-9 3.178E-6 0.4178773 0.4374802 -676.9333385 -676.9323943 -677.0017804 -0.2999822,-2.3862582,2.6862404,3.131183,1.5815288,-0.3778601 C01[X(C13H29N3)] 0.7973144 0.2303023 -0.279239 -1.4935058 -0.1303873 -0.2811837 -0.1496209 -0.4720015 -0.0756888 -0.0742706 -0.0040214 -0.5895902 -0.8023722 -0.2313979 0.2017622 -0.3361753 -0.5733459 0.213534 0.4165655 0.1393613 -0.5947428 -0.7863469 0.1729102 -0.3485608 0.3462483 -0.4411619 0.1216239 -0.4020241 0.0013132 -0.7575117 0.1101583 -0.0186654 -0.0189165 0.0057784 0.1400431 -0.0034644 0.006095 -0.0059827 0.0856952 0.0250764 -0.0254145 0.0234745 -0.0381785 0.0792158 -0.034328 -0.0130549 -0.0361161 0.10975 0.1380857 0.0007665 -0.0257238 -0.0083121 0.1169681 0.0207165 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9287,2.1443,.4833;1.1269,2.6242,-.6415;1.0919,2.0781,1.6176;-1.8367,-2.4671,.8928;-.3717,-2.0023,.9135;-2.5749,-2.2432,-.4405;.5107,-2.6891,-.1374;-2.5263,-.8028,-.9721;2.0112,-2.4047,.0149;-3.1445,.2316,-.025;2.4098,-.9409,-.2062;-3.1055,1.671,-.5543;3.9245,-.7212,-.1228;-1.6854,2.2157,-.7551;4.3389,.7389,-.3256;.3398,2.2818,.4543;-2.3776,-1.9584,1.6977;-1.8748,-3.537,1.1332;.0437,-2.2058,1.9087;-.3304,-.9156,.789;-3.6221,-2.5443,-.313;-2.1596,-2.9139,-1.2012;.1918,-2.3902,-1.1433;.3491,-3.773,-.0786;-1.4847,-.5358,-1.1798;-3.0456,-.7637,-1.9382;2.3365,-2.7162,1.0164;2.5658,-3.0327,-.6938;-4.186,-.0477,.1767;-2.6231,.2139,.9355;1.9152,-.2989,.5298;2.0493,-.616,-1.1926;-3.6259,2.3258,.1527;-3.6436,1.737,-1.5085;4.4258,-1.3501,-.8686;4.2821,-1.0652,.8553;-1.1993,1.6484,-1.5678;-1.7548,3.2572,-1.1041;3.8894,1.379,.4408;5.4233,.8655,-.2651;4.024,1.1043,-1.31;2.048,2.2101,-.663;.6629,2.6008,-1.5365;1.8158,2.7683,1.7738;.49,1.9692,2.423; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF30 gas Redundant internal coordinates found in file. (old form). 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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1.534832 4.912173 0.000000 2.970892 4.934433 4.904546 3.136207 3.682370 2.573359 4.680102 1.532740 5.790777 0.000000 4.597709 3.813810 3.765270 4.644304 3.180697 5.157322 2.582168 4.997093 1.533118 5.679579 0.000000 2.457430 4.339227 4.743510 4.563768 4.808515 3.951727 5.679888 2.574879 6.566304 1.534121 6.112430 0.000000 5.668501 4.391757 4.346110 6.105031 4.601387 6.682828 3.940492 6.507053 2.552261 7.133626 1.532879 7.438444 0.000000 1.453085 2.844052 3.655446 4.966600 4.722515 4.557671 5.409377 3.140959 5.967088 2.568756 5.199635 1.534159 6.363714 0.000000 5.511498 3.737819 4.014007 7.063991 5.589160 7.530338 5.142111 7.065799 3.926293 7.506542 2.560690 7.505990 1.531165 6.217526 0.000000 1.276241 1.391910 1.400155 5.242246 4.367028 5.456361 5.008873 4.445667 4.994987 4.070990 3.886742 3.641454 4.711822 2.359772 4.356775 0.000000 4.517270 6.225162 5.323250 1.095076 2.154184 2.166130 3.499028 2.913003 4.721481 2.890007 5.251541 4.332909 6.675424 4.890666 7.515259 5.187405 0.000000 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5.264290 4.214282 4.988862 5.259018 4.939768 3.854821 3.281530 3.061117 2.486130 3.906252 2.409779 0.000000 6.079697 6.468825 6.137143 2.725252 2.153839 3.319807 1.097472 4.229519 2.154874 5.314663 3.504771 6.465185 4.700971 6.360969 6.027914 6.078216 3.726006 2.543615 2.549270 3.062541 4.163558 2.879612 1.752323 0.000000 3.202727 4.134636 4.614821 2.854735 2.787718 2.156500 3.115278 1.095162 4.140247 2.162706 4.034750 2.808594 5.514682 2.791265 6.022320 3.733300 3.331822 3.809090 3.829273 2.313659 3.058355 2.472166 2.500186 3.880136 0.000000 4.336044 5.528895 6.151321 3.518201 4.100761 2.157263 4.426887 1.097510 5.663836 2.158915 5.726507 2.801224 7.202836 3.482333 7.706415 5.143928 3.885054 4.300619 5.140214 3.851437 2.478691 2.439605 3.709224 4.902918 1.750317 0.000000 5.879623 5.721186 4.989618 4.182408 2.802550 5.144671 2.159972 5.591261 1.098145 6.309941 2.156843 7.164518 2.792863 6.605915 4.212875 5.411387 4.822907 4.292062 2.512657 3.225810 6.107442 5.017128 3.061080 2.503045 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5.141866 3.184757 3.859061 3.812870 5.560270 2.501617 3.064990 6.116599 4.585181 0.000000 4.392744 3.413744 4.008987 4.782885 3.495467 4.959478 2.788964 4.584738 2.158380 5.390478 1.099287 5.675406 2.161482 4.707264 2.798118 3.745928 5.454594 5.416570 4.020832 3.111134 6.054405 4.795351 2.569065 3.754706 3.534954 5.151318 3.061508 2.521062 6.409153 5.200869 1.756399 0.000000 2.723482 4.827903 4.946243 5.169195 5.468230 4.725717 6.507240 3.501751 7.360272 2.156083 6.872385 1.095103 8.146738 2.145179 8.135414 3.977412 4.722245 6.196744 6.089692 4.666089 4.892241 5.606885 6.204416 7.283532 3.814252 3.775353 7.856084 8.232098 2.438818 2.465407 6.142869 6.532392 0.000000 3.391708 4.929094 5.684500 5.167683 5.527526 4.257309 6.223150 2.826017 7.172918 2.171584 6.746134 1.097442 8.077086 2.152011 8.131121 4.473984 5.053517 6.158024 6.388880 4.826199 4.445035 4.891546 5.645966 6.953150 3.151833 2.606824 7.871921 7.872127 2.513761 3.055130 6.260910 6.168110 1.762478 0.000000 6.535179 5.170068 5.389676 6.600629 5.159119 7.070346 4.201836 6.974358 2.778961 7.779608 2.161119 8.120729 1.096849 7.076344 2.160167 5.624599 7.296638 6.963192 5.258100 5.055402 8.154859 6.776670 4.368433 4.807606 5.974421 7.570302 3.128044 2.514121 8.772221 7.442299 3.059990 2.508259 8.909821 8.663377 0.000000 6.131160 5.080076 4.542982 6.277444 4.747565 7.077080 4.224469 7.054274 2.767219 7.590173 2.155837 8.003142 1.096697 6.997774 2.156884 5.186980 6.771888 6.640348 4.513822 4.615351 8.125772 7.010182 4.741331 4.865452 6.138226 7.847924 2.556859 3.035812 8.555997 7.023152 2.509073 3.062785 8.633017 8.732457 1.753161 0.000000 2.127461 2.687257 3.947283 4.837116 4.491029 4.278731 4.876849 2.850259 5.407380 2.858493 4.645860 2.158991 5.827255 1.103883 5.748208 2.618945 5.006040 5.885506 5.337138 3.589394 5.002210 4.676645 4.292458 5.831536 2.236604 3.060072 6.183026 6.070644 3.852313 3.217324 4.229849 3.977689 3.050772 2.446592 6.412608 6.578797 0.000000 2.107397 2.986460 4.111205 6.063167 5.800588 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8937,-2.1761,.5711;-1.1268,-2.6451,-.6199;-1.1666,-2.0453,1.6254;1.8747,2.4262,.9065;.4012,1.9893,.8821;2.6582,2.1566,-.392;-.4273,2.6665,-.2175;2.6019,.7049,-.8911;-1.9378,2.4136,-.1161;3.1638,-.3176,.103;-2.356,.9525,-.3178;3.1169,-1.7684,-.3934;-3.8768,.7628,-.2872;1.6952,-2.2915,-.6355;-4.3113,-.6938,-.4713;-.3752,-2.2909,.4968;2.3748,1.9273,1.7433;1.9244,3.5008,1.123;-.0474,2.2243,1.8556;.3436,.9008,.7817;3.7055,2.4413,-.2317;2.2851,2.8162,-1.1835;-.0766,2.3375,-1.2033;-.2472,3.7484,-.1781;1.5639,.4521,-1.1321;3.1565,.6328,-1.8354;-2.2945,2.7553,.8647;-2.453,3.0344,-.86;4.2022,-.0526,.3377;2.6069,-.267,1.0422;-1.9021,.3194,.4514;-1.9649,.5973,-1.2817;3.5975,-2.4153,.3481;3.6893,-1.8673,-1.3245;-4.3372,1.3827,-1.0662;-4.2643,1.1369,.6681;1.2512,-1.7351,-1.4793;1.7576,-3.3422,-.9571;-3.9036,-1.3234,.3265;-5.3995,-.7989,-.4493;-3.9666,-1.0887,-1.4341;-2.0382,-2.2147,-.6863;-.629,-2.652,-1.4968;-1.909,-2.718,1.7701;-.5935,-1.928,2.4505; 0.5014259 0.3596039 0.2356648 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.47D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.370818692257 -677.370818692 1 6.740967500813e+02 -3.986730720750e+03 1.427858722661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT474.100S Mon Oct 7 21:54:51 2024 -14.33100 -14.32159 -14.27199 -10.26709 -10.18794 -10.16630 -10.16592 -10.15861 -10.15761 -10.15624 -10.15434 -10.15413 -10.15367 -10.15273 -10.15192 -10.14815 -0.98110 -0.87830 -0.86999 -0.81215 -0.79784 -0.77600 -0.75060 -0.71822 -0.68416 -0.65900 -0.62561 -0.60314 -0.59126 -0.57772 -0.56190 -0.53997 -0.53802 -0.52180 -0.47920 -0.47223 -0.46627 -0.46028 -0.45669 -0.44548 -0.43848 -0.42857 -0.41402 -0.40877 -0.40719 -0.39462 -0.38642 -0.37371 -0.36963 -0.36417 -0.35408 -0.34685 -0.33915 -0.33171 -0.32931 -0.32217 -0.31607 -0.31316 -0.30323 -0.30101 -0.29670 -0.28246 -0.25169 -0.23254 -0.00867 0.00315 0.00920 0.01232 0.01809 0.02313 0.02649 0.03255 0.03378 0.03864 0.04348 0.04869 0.05531 0.05672 0.05907 0.06143 0.06455 0.07382 0.07920 0.08170 0.08543 0.08776 0.09015 0.09300 0.10265 0.10338 0.10713 0.11000 0.11593 0.11736 0.12179 0.12271 0.12559 0.12861 0.13483 0.14166 0.14569 0.14810 0.15319 0.15647 0.15794 0.15964 0.16483 0.16702 0.17107 0.17753 0.18041 0.18444 0.18683 0.19068 0.19222 0.19613 0.19686 0.19971 0.20076 0.20649 0.20688 0.20900 0.21185 0.21468 0.21724 0.21992 0.22190 0.22421 0.23000 0.23384 0.23410 0.23665 0.24221 0.24506 0.24544 0.24769 0.25101 0.25429 0.25671 0.26111 0.26600 0.26712 0.26749 0.27304 0.27723 0.28065 0.28468 0.28482 0.28940 0.29476 0.29934 0.30160 0.30907 0.31139 0.31603 0.31906 0.32482 0.32823 0.33220 0.33454 0.33515 0.34269 0.34645 0.35794 0.36421 0.37694 0.38091 0.38720 0.39070 0.40370 0.41017 0.42243 0.42849 0.43089 0.43932 0.45228 0.45539 0.46914 0.47330 0.48066 0.48898 0.49910 0.50487 0.50794 0.50813 0.51742 0.53438 0.53737 0.55363 0.56022 0.56873 0.57362 0.58650 0.59222 0.60397 0.61268 0.61783 0.62138 0.63185 0.63450 0.64155 0.65234 0.65506 0.65968 0.66264 0.66852 0.67591 0.67822 0.68096 0.68320 0.68820 0.69373 0.69489 0.70168 0.70723 0.71222 0.71547 0.71877 0.72447 0.73140 0.73611 0.74119 0.74489 0.74793 0.75214 0.76230 0.76572 0.76787 0.77013 0.77878 0.78318 0.78759 0.79320 0.79820 0.80088 0.81059 0.81828 0.82226 0.83356 0.84043 0.84895 0.85612 0.86925 0.87742 0.89682 0.90332 0.91380 0.92410 0.94735 0.95538 0.96386 0.98031 0.99380 1.00620 1.01433 1.02212 1.02797 1.04957 1.05458 1.05957 1.08270 1.08938 1.10982 1.11074 1.12351 1.14358 1.14956 1.15408 1.17832 1.19920 1.21137 1.22462 1.24316 1.25882 1.27165 1.27995 1.28154 1.29590 1.29998 1.31317 1.33316 1.35935 1.36215 1.37608 1.40639 1.41399 1.43968 1.45660 1.46424 1.48116 1.50305 1.51771 1.51951 1.53113 1.54107 1.54542 1.55039 1.56625 1.57012 1.57357 1.58092 1.59516 1.59745 1.60092 1.60780 1.61214 1.61620 1.61874 1.62777 1.63681 1.64336 1.64504 1.64543 1.65276 1.66551 1.67033 1.67150 1.67544 1.68447 1.68757 1.69093 1.69280 1.70890 1.71190 1.72422 1.72908 1.73346 1.73516 1.74206 1.74764 1.75902 1.76073 1.76383 1.77394 1.77971 1.78817 1.79339 1.79572 1.80260 1.81913 1.82140 1.83609 1.84134 1.84633 1.85402 1.87160 1.88007 1.89290 1.90089 1.93742 1.94424 1.96586 1.97222 1.98514 1.99458 2.01458 2.02107 2.03043 2.03835 2.05518 2.06121 2.07020 2.08370 2.09802 2.11579 2.12677 2.14431 2.14993 2.15778 2.17177 2.19134 2.20659 2.22654 2.23164 2.23588 2.25374 2.26266 2.26550 2.26988 2.28311 2.29495 2.32139 2.33037 2.33603 2.34884 2.35389 2.35861 2.37050 2.38182 2.39099 2.40436 2.41379 2.42418 2.44044 2.44953 2.45273 2.46493 2.48635 2.51276 2.52428 2.52700 2.53082 2.53733 2.53939 2.55100 2.55856 2.57185 2.57230 2.58125 2.59375 2.59555 2.59960 2.61485 2.63055 2.63339 2.64055 2.65729 2.66754 2.67235 2.67984 2.68475 2.69442 2.70481 2.71332 2.71668 2.72728 2.73355 2.74109 2.74964 2.75398 2.76437 2.77154 2.78382 2.79044 2.79985 2.80681 2.80795 2.81275 2.82958 2.83972 2.84137 2.84761 2.86275 2.86701 2.88263 2.90314 2.90810 2.92716 2.92859 2.93133 2.95091 2.96584 2.97174 2.98286 2.99905 3.01096 3.02627 3.03235 3.04316 3.04922 3.06517 3.08484 3.11585 3.12583 3.15431 3.22695 3.24062 3.30227 3.36145 3.37894 3.40848 3.41973 3.45495 3.47281 3.48699 3.59894 3.71150 3.77338 3.78449 3.79510 3.79929 3.80710 3.81743 3.84679 3.85623 3.86524 3.87374 3.87634 3.88045 3.89651 4.01840 4.05743 4.07095 4.07287 4.09291 4.10341 4.12231 4.16277 4.19842 4.25042 4.29716 4.34233 4.38640 4.42907 4.45195 4.71112 4.76607 4.80351 5.07554 5.14131 23.85438 23.86151 23.87974 23.88227 23.88333 23.92100 23.93604 23.94317 23.94692 23.95924 23.97005 23.97622 23.98942 35.54796 35.66458 35.72908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066344 -0.375332 -0.365094 -0.338016 -0.128022 -0.329843 -0.254548 -0.167058 -0.584123 -0.220166 0.064774 -0.413314 -0.307472 -0.287602 -0.593983 -0.078595 0.142353 0.130868 0.128124 0.169532 0.129994 0.140891 0.138154 0.135287 0.125784 0.126206 0.149720 0.138693 0.130398 0.160860 0.192182 0.139633 0.150549 0.131868 0.137034 0.140374 0.087708 0.150507 0.132106 0.147037 0.130388 0.241106 0.240416 0.228949 0.248016 -0.00000 -2.0093 -0.5649 -0.7727 2.2256 -105.1565 -108.4137 -101.6707 4.0745 -2.3558 0.8702 -0.0762 -3.3334 3.4096 4.0745 -2.3558 0.8702 -14.1412 -4.5756 11.0320 -10.0815 -11.5586 0.9825 -10.2813 -17.1422 2.4684 9.8124 -3846.9230 -2665.7379 -495.5042 29.0783 -7.3783 14.0362 -13.7148 -12.4499 -21.8476 -1085.6068 -732.1477 -492.7686 -11.0547 -32.2872 20.2520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3708187 RMSD=1.515e-09 Dipole=0.7973144,0.230302,-0.2792385 Quadrupole=-0.2999792,-2.3862626,2.6862418,3.131185,1.5815275,-0.3778584 PG=C01 [X(C13H29N3)] 0 -0.9286893264 2.1442654732 0.4832834674 0 1.1268526114 2.6241787009 -0.6415025755 0 1.0919131143 2.078129292 1.6175687477 0 -1.8366926369 -2.4670733749 0.892810857 0 -0.3716868383 -2.0023477569 0.9134566869 0 -2.5748843022 -2.2432380382 -0.4405073377 0 0.510656233 -2.6890779171 -0.1373554247 0 -2.5263231626 -0.8028032342 -0.9721277425 0 2.0112086804 -2.4046939379 0.0148841163 0 -3.1444872714 0.2316504032 -0.0249896418 0 2.4097858538 -0.9408891221 -0.2061635588 0 -3.1055016628 1.6710495002 -0.5542698588 0 3.9245425437 -0.721173299 -0.1227718014 0 -1.6854189216 2.2157104744 -0.7551475263 0 4.3388651617 0.738849597 -0.3255946163 0 0.339788137 2.2817961107 0.4542704349 0 -2.3775535619 -1.9583743931 1.6977240267 0 -1.8747876373 -3.5369684642 1.13316793 0 0.0436930197 -2.2057511252 1.9086513365 0 -0.3303570392 -0.9156214486 0.7890197777 0 -3.6220536283 -2.5442517587 -0.3130272943 0 -2.1596330938 -2.9139122608 -1.2011664772 0 0.1918273021 -2.3901568111 -1.143312851 0 0.3491446763 -3.7730094788 -0.0786028717 0 -1.4847155667 -0.5357551096 -1.1797807062 0 -3.0456225269 -0.763691243 -1.9382163968 0 2.3364563436 -2.7162444138 1.0164189377 0 2.5658345286 -3.0326893403 -0.6937515191 0 -4.1860435737 -0.0477316706 0.1766501224 0 -2.6231264065 0.2139494675 0.9354846958 0 1.9151887663 -0.2988534908 0.5297537042 0 2.0493029824 -0.6160494798 -1.1925524667 0 -3.6259271389 2.3257738276 0.1526551369 0 -3.6435975757 1.7369627569 -1.5084648591 0 4.425752665 -1.3501496294 -0.8685975177 0 4.282095157 -1.0651692229 0.8552711696 0 -1.1993297577 1.6483688499 -1.5677971647 0 -1.7548429471 3.2572116762 -1.1041492764 0 3.8894384437 1.3789804646 0.4407844748 0 5.4233012202 0.8654922712 -0.265071202 0 4.023964752 1.1043230781 -1.3100031589 0 2.0479526263 2.2100574393 -0.6630197706 0 0.6628965947 2.6008046384 -1.5365393327 0 1.8157647086 2.7682660978 1.7738087313 0 0.4899907109 1.9692065829 2.4229577143 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9287,2.1443,.4833;1.1269,2.6242,-.6415;1.0919,2.0781,1.6176;-1.8367,-2.4671,.8928;-.3717,-2.0023,.9135;-2.5749,-2.2432,-.4405;.5107,-2.6891,-.1374;-2.5263,-.8028,-.9721;2.0112,-2.4047,.0149;-3.1445,.2316,-.025;2.4098,-.9409,-.2062;-3.1055,1.671,-.5543;3.9245,-.7212,-.1228;-1.6854,2.2157,-.7551;4.3389,.7389,-.3256;.3398,2.2818,.4543;-2.3776,-1.9584,1.6977;-1.8748,-3.537,1.1332;.0437,-2.2058,1.9087;-.3304,-.9156,.789;-3.6221,-2.5443,-.313;-2.1596,-2.9139,-1.2012;.1918,-2.3902,-1.1433;.3491,-3.773,-.0786;-1.4847,-.5358,-1.1798;-3.0456,-.7637,-1.9382;2.3365,-2.7162,1.0164;2.5658,-3.0327,-.6938;-4.186,-.0477,.1767;-2.6231,.2139,.9355;1.9152,-.2989,.5298;2.0493,-.616,-1.1926;-3.6259,2.3258,.1527;-3.6436,1.737,-1.5085;4.4258,-1.3501,-.8686;4.2821,-1.0652,.8553;-1.1993,1.6484,-1.5678;-1.7548,3.2572,-1.1041;3.8894,1.379,.4408;5.4233,.8655,-.2651;4.024,1.1043,-1.31;2.048,2.2101,-.663;.6629,2.6008,-1.5365;1.8158,2.7683,1.7738;.49,1.9692,2.423; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF30 gas Redundant internal coordinates found in file. (old form). 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 542 A 526 A 526 808 542 64 64 1207.4518570782 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474277628 0.000000 2.391801 0.000000 2.318148 2.324391 0.000000 4.717693 6.087493 5.455353 0.000000 4.205913 5.105709 4.391832 1.537088 0.000000 4.776352 6.118415 6.029535 1.540379 2.597177 0.000000 5.081153 5.372575 5.113109 2.573048 1.534384 3.132289 0.000000 3.654568 5.019882 5.300748 2.592948 3.104319 1.536174 3.671256 0.000000 5.436491 5.148057 4.848650 3.947276 2.578276 4.611475 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8937,-2.1761,.5711;-1.1268,-2.6451,-.6199;-1.1666,-2.0453,1.6254;1.8747,2.4262,.9065;.4012,1.9893,.8821;2.6582,2.1566,-.392;-.4273,2.6665,-.2175;2.6019,.7049,-.8911;-1.9378,2.4136,-.1161;3.1638,-.3176,.103;-2.356,.9525,-.3178;3.1169,-1.7684,-.3934;-3.8768,.7628,-.2872;1.6952,-2.2915,-.6355;-4.3113,-.6938,-.4713;-.3752,-2.2909,.4968;2.3748,1.9273,1.7433;1.9244,3.5008,1.123;-.0474,2.2243,1.8556;.3436,.9008,.7817;3.7055,2.4413,-.2317;2.2851,2.8162,-1.1835;-.0766,2.3375,-1.2033;-.2472,3.7484,-.1781;1.5639,.4521,-1.1321;3.1565,.6328,-1.8354;-2.2945,2.7553,.8647;-2.453,3.0344,-.86;4.2022,-.0526,.3377;2.6069,-.267,1.0422;-1.9021,.3194,.4514;-1.9649,.5973,-1.2817;3.5975,-2.4153,.3481;3.6893,-1.8673,-1.3245;-4.3372,1.3827,-1.0662;-4.2643,1.1369,.6681;1.2512,-1.7351,-1.4793;1.7576,-3.3422,-.9571;-3.9036,-1.3234,.3265;-5.3995,-.7989,-.4493;-3.9666,-1.0887,-1.4341;-2.0382,-2.2147,-.6863;-.629,-2.652,-1.4968;-1.909,-2.718,1.7701;-.5935,-1.928,2.4505; 0.5014259 0.3596039 0.2356648 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.47D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.370818692258 -677.370818692 1 6.740967500813e+02 -3.986730720750e+03 1.427858722661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.2826 234.70 0.0194 0.000 64 65 0.69059 -677.176687608 2 Singlet-A 5.6462 219.59 0.0059 0.000 64 66 0.67208 64 67 0.13761 3 Singlet-A 5.8842 210.71 0.0067 0.000 63 65 0.68155 4 Singlet-A 6.0573 204.69 0.0042 0.000 63 66 0.13302 64 68 0.62291 64 70 0.17183 5 Singlet-A 6.0944 203.44 0.0045 0.000 63 66 -0.22573 63 69 0.11049 64 66 -0.10250 64 67 0.60953 64 69 0.12551 6 Singlet-A 6.1140 202.79 0.0042 0.000 63 66 0.42231 63 69 -0.22358 63 73 -0.11298 63 74 0.12903 64 66 -0.11263 64 67 0.28544 64 68 -0.17609 64 69 -0.27467 64 74 0.10430 7 Singlet-A 6.2796 197.44 0.0690 0.000 63 66 0.33401 64 69 0.58547 8 Singlet-A 6.3688 194.68 0.0041 0.000 63 66 0.32838 63 67 0.13784 63 69 0.39470 63 71 -0.12273 63 72 -0.16149 63 73 0.14224 63 74 -0.27009 64 69 -0.16261 9 Singlet-A 6.4113 193.38 0.0164 0.000 64 68 -0.20331 64 70 0.64068 10 Singlet-A 6.4393 192.54 0.0024 0.000 62 65 0.21455 64 71 0.60506 64 72 0.16747 64 74 -0.11657 PT20380S Mon Oct 7 23:18:55 2024 -14.33100 -14.32159 -14.27199 -10.26709 -10.18794 -10.16630 -10.16592 -10.15861 -10.15761 -10.15624 -10.15434 -10.15413 -10.15367 -10.15273 -10.15192 -10.14815 -0.98110 -0.87830 -0.86999 -0.81215 -0.79784 -0.77600 -0.75060 -0.71822 -0.68416 -0.65900 -0.62561 -0.60314 -0.59126 -0.57772 -0.56190 -0.53997 -0.53802 -0.52180 -0.47920 -0.47223 -0.46627 -0.46028 -0.45669 -0.44548 -0.43848 -0.42857 -0.41402 -0.40877 -0.40719 -0.39462 -0.38642 -0.37371 -0.36963 -0.36417 -0.35408 -0.34685 -0.33915 -0.33171 -0.32931 -0.32217 -0.31607 -0.31316 -0.30323 -0.30101 -0.29670 -0.28246 -0.25169 -0.23254 -0.00867 0.00315 0.00920 0.01232 0.01809 0.02313 0.02649 0.03255 0.03378 0.03864 0.04348 0.04869 0.05531 0.05672 0.05907 0.06143 0.06455 0.07382 0.07920 0.08170 0.08543 0.08776 0.09015 0.09300 0.10265 0.10338 0.10713 0.11000 0.11593 0.11736 0.12179 0.12271 0.12559 0.12861 0.13483 0.14166 0.14569 0.14810 0.15319 0.15647 0.15794 0.15964 0.16483 0.16702 0.17107 0.17753 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0.81059 0.81828 0.82226 0.83356 0.84043 0.84895 0.85612 0.86925 0.87742 0.89682 0.90332 0.91380 0.92410 0.94735 0.95538 0.96386 0.98031 0.99380 1.00620 1.01433 1.02212 1.02797 1.04957 1.05458 1.05957 1.08270 1.08938 1.10982 1.11074 1.12351 1.14358 1.14956 1.15408 1.17832 1.19920 1.21137 1.22462 1.24316 1.25882 1.27165 1.27995 1.28154 1.29590 1.29998 1.31317 1.33316 1.35935 1.36215 1.37608 1.40639 1.41399 1.43968 1.45660 1.46424 1.48116 1.50305 1.51771 1.51951 1.53113 1.54107 1.54542 1.55039 1.56625 1.57012 1.57357 1.58092 1.59516 1.59745 1.60092 1.60780 1.61214 1.61620 1.61874 1.62777 1.63681 1.64336 1.64504 1.64543 1.65276 1.66551 1.67033 1.67150 1.67544 1.68447 1.68757 1.69093 1.69280 1.70890 1.71190 1.72422 1.72908 1.73346 1.73516 1.74206 1.74764 1.75902 1.76073 1.76383 1.77394 1.77971 1.78817 1.79339 1.79572 1.80260 1.81913 1.82140 1.83609 1.84134 1.84633 1.85402 1.87160 1.88007 1.89290 1.90089 1.93742 1.94424 1.96586 1.97222 1.98514 1.99458 2.01458 2.02107 2.03043 2.03835 2.05518 2.06121 2.07020 2.08370 2.09802 2.11579 2.12677 2.14431 2.14993 2.15778 2.17177 2.19134 2.20659 2.22654 2.23164 2.23588 2.25374 2.26266 2.26550 2.26988 2.28311 2.29495 2.32139 2.33037 2.33603 2.34884 2.35389 2.35861 2.37050 2.38182 2.39099 2.40436 2.41379 2.42418 2.44044 2.44953 2.45273 2.46493 2.48635 2.51276 2.52428 2.52700 2.53082 2.53733 2.53939 2.55100 2.55856 2.57185 2.57230 2.58125 2.59375 2.59555 2.59960 2.61485 2.63055 2.63339 2.64055 2.65729 2.66754 2.67235 2.67984 2.68475 2.69442 2.70481 2.71332 2.71668 2.72728 2.73355 2.74109 2.74964 2.75398 2.76437 2.77154 2.78382 2.79044 2.79985 2.80681 2.80795 2.81275 2.82958 2.83972 2.84137 2.84761 2.86275 2.86701 2.88263 2.90314 2.90810 2.92716 2.92859 2.93133 2.95091 2.96584 2.97174 2.98286 2.99905 3.01096 3.02627 3.03235 3.04316 3.04922 3.06517 3.08484 3.11585 3.12583 3.15431 3.22695 3.24062 3.30227 3.36145 3.37894 3.40848 3.41973 3.45495 3.47281 3.48699 3.59894 3.71150 3.77338 3.78449 3.79510 3.79929 3.80710 3.81743 3.84679 3.85623 3.86524 3.87374 3.87634 3.88045 3.89651 4.01840 4.05743 4.07095 4.07287 4.09291 4.10341 4.12231 4.16277 4.19842 4.25042 4.29716 4.34233 4.38640 4.42907 4.45195 4.71112 4.76607 4.80351 5.07554 5.14131 23.85438 23.86151 23.87974 23.88227 23.88333 23.92100 23.93604 23.94317 23.94692 23.95924 23.97005 23.97622 23.98942 35.54796 35.66458 35.72908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066344 -0.375332 -0.365094 -0.338016 -0.128022 -0.329843 -0.254548 -0.167058 -0.584123 -0.220166 0.064774 -0.413314 -0.307472 -0.287602 -0.593983 -0.078595 0.142353 0.130868 0.128124 0.169532 0.129994 0.140891 0.138154 0.135287 0.125784 0.126206 0.149720 0.138693 0.130398 0.160860 0.192182 0.139633 0.150549 0.131868 0.137034 0.140374 0.087708 0.150507 0.132106 0.147037 0.130388 0.241106 0.240416 0.228949 0.248016 0.00000 -2.0093 -0.5649 -0.7727 2.2256 -105.1565 -108.4137 -101.6707 4.0745 -2.3558 0.8702 -0.0762 -3.3334 3.4096 4.0745 -2.3558 0.8702 -14.1412 -4.5756 11.0320 -10.0815 -11.5586 0.9825 -10.2813 -17.1422 2.4684 9.8124 -3846.9230 -2665.7379 -495.5042 29.0783 -7.3783 14.0362 -13.7148 -12.4499 -21.8476 -1085.6068 -732.1477 -492.7686 -11.0547 -32.2872 20.2520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3708187 RMSD=1.522e-09 PG=C01 [X(C13H29N3)] 0 -0.9286893264 2.1442654732 0.4832834674 0 1.1268526114 2.6241787009 -0.6415025755 0 1.0919131143 2.078129292 1.6175687477 0 -1.8366926369 -2.4670733749 0.892810857 0 -0.3716868383 -2.0023477569 0.9134566869 0 -2.5748843022 -2.2432380382 -0.4405073377 0 0.510656233 -2.6890779171 -0.1373554247 0 -2.5263231626 -0.8028032342 -0.9721277425 0 2.0112086804 -2.4046939379 0.0148841163 0 -3.1444872714 0.2316504032 -0.0249896418 0 2.4097858538 -0.9408891221 -0.2061635588 0 -3.1055016628 1.6710495002 -0.5542698588 0 3.9245425437 -0.721173299 -0.1227718014 0 -1.6854189216 2.2157104744 -0.7551475263 0 4.3388651617 0.738849597 -0.3255946163 0 0.339788137 2.2817961107 0.4542704349 0 -2.3775535619 -1.9583743931 1.6977240267 0 -1.8747876373 -3.5369684642 1.13316793 0 0.0436930197 -2.2057511252 1.9086513365 0 -0.3303570392 -0.9156214486 0.7890197777 0 -3.6220536283 -2.5442517587 -0.3130272943 0 -2.1596330938 -2.9139122608 -1.2011664772 0 0.1918273021 -2.3901568111 -1.143312851 0 0.3491446763 -3.7730094788 -0.0786028717 0 -1.4847155667 -0.5357551096 -1.1797807062 0 -3.0456225269 -0.763691243 -1.9382163968 0 2.3364563436 -2.7162444138 1.0164189377 0 2.5658345286 -3.0326893403 -0.6937515191 0 -4.1860435737 -0.0477316706 0.1766501224 0 -2.6231264065 0.2139494675 0.9354846958 0 1.9151887663 -0.2988534908 0.5297537042 0 2.0493029824 -0.6160494798 -1.1925524667 0 -3.6259271389 2.3257738276 0.1526551369 0 -3.6435975757 1.7369627569 -1.5084648591 0 4.425752665 -1.3501496294 -0.8685975177 0 4.282095157 -1.0651692229 0.8552711696 0 -1.1993297577 1.6483688499 -1.5677971647 0 -1.7548429471 3.2572116762 -1.1041492764 0 3.8894384437 1.3789804646 0.4407844748 0 5.4233012202 0.8654922712 -0.265071202 0 4.023964752 1.1043230781 -1.3100031589 0 2.0479526263 2.2100574393 -0.6630197706 0 0.6628965947 2.6008046384 -1.5365393327 0 1.8157647086 2.7682660978 1.7738087313 0 0.4899907109 1.9692065829 2.4229577143 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9287,2.1443,.4833;1.1269,2.6242,-.6415;1.0919,2.0781,1.6176;-1.8367,-2.4671,.8928;-.3717,-2.0023,.9135;-2.5749,-2.2432,-.4405;.5107,-2.6891,-.1374;-2.5263,-.8028,-.9721;2.0112,-2.4047,.0149;-3.1445,.2316,-.025;2.4098,-.9409,-.2062;-3.1055,1.671,-.5543;3.9245,-.7212,-.1228;-1.6854,2.2157,-.7551;4.3389,.7389,-.3256;.3398,2.2818,.4543;-2.3776,-1.9584,1.6977;-1.8748,-3.537,1.1332;.0437,-2.2058,1.9087;-.3304,-.9156,.789;-3.6221,-2.5443,-.313;-2.1596,-2.9139,-1.2012;.1918,-2.3902,-1.1433;.3491,-3.773,-.0786;-1.4847,-.5358,-1.1798;-3.0456,-.7637,-1.9382;2.3365,-2.7162,1.0164;2.5658,-3.0327,-.6938;-4.186,-.0477,.1767;-2.6231,.2139,.9355;1.9152,-.2989,.5298;2.0493,-.616,-1.1926;-3.6259,2.3258,.1527;-3.6436,1.737,-1.5085;4.4258,-1.3501,-.8686;4.2821,-1.0652,.8553;-1.1993,1.6484,-1.5678;-1.7548,3.2572,-1.1041;3.8894,1.379,.4408;5.4233,.8655,-.2651;4.024,1.1043,-1.31;2.048,2.2101,-.663;.6629,2.6008,-1.5365;1.8158,2.7683,1.7738;.49,1.9692,2.423; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF30 gas Redundant internal coordinates found in file. (old form). 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 981 A 885 A 885 1247 981 64 64 1207.4518570782 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474277628 0.000000 2.391801 0.000000 2.318148 2.324391 0.000000 4.717693 6.087493 5.455353 0.000000 4.205913 5.105709 4.391832 1.537088 0.000000 4.776352 6.118415 6.029535 1.540379 2.597177 0.000000 5.081153 5.372575 5.113109 2.573048 1.534384 3.132289 0.000000 3.654568 5.019882 5.300748 2.592948 3.104319 1.536174 3.671256 0.000000 5.436491 5.148057 4.848650 3.947276 2.578276 4.611475 1.534832 4.912173 0.000000 2.970892 4.934433 4.904546 3.136207 3.682370 2.573359 4.680102 1.532740 5.790777 0.000000 4.597709 3.813810 3.765270 4.644304 3.180697 5.157322 2.582168 4.997093 1.533118 5.679579 0.000000 2.457430 4.339227 4.743510 4.563768 4.808515 3.951727 5.679888 2.574879 6.566304 1.534121 6.112430 0.000000 5.668501 4.391757 4.346110 6.105031 4.601387 6.682828 3.940492 6.507053 2.552261 7.133626 1.532879 7.438444 0.000000 1.453085 2.844052 3.655446 4.966600 4.722515 4.557671 5.409377 3.140959 5.967088 2.568756 5.199635 1.534159 6.363714 0.000000 5.511498 3.737819 4.014007 7.063991 5.589160 7.530338 5.142111 7.065799 3.926293 7.506542 2.560690 7.505990 1.531165 6.217526 0.000000 1.276241 1.391910 1.400155 5.242246 4.367028 5.456361 5.008873 4.445667 4.994987 4.070990 3.886742 3.641454 4.711822 2.359772 4.356775 0.000000 4.517270 6.225162 5.323250 1.095076 2.154184 2.166130 3.499028 2.913003 4.721481 2.890007 5.251541 4.332909 6.675424 4.890666 7.515259 5.187405 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8937,-2.1761,.5711;-1.1268,-2.6451,-.6199;-1.1666,-2.0453,1.6254;1.8747,2.4262,.9065;.4012,1.9893,.8821;2.6582,2.1566,-.392;-.4273,2.6665,-.2175;2.6019,.7049,-.8911;-1.9378,2.4136,-.1161;3.1638,-.3176,.103;-2.356,.9525,-.3178;3.1169,-1.7684,-.3934;-3.8768,.7628,-.2872;1.6952,-2.2915,-.6355;-4.3113,-.6938,-.4713;-.3752,-2.2909,.4968;2.3748,1.9273,1.7433;1.9244,3.5008,1.123;-.0474,2.2243,1.8556;.3436,.9008,.7817;3.7055,2.4413,-.2317;2.2851,2.8162,-1.1835;-.0766,2.3375,-1.2033;-.2472,3.7484,-.1781;1.5639,.4521,-1.1321;3.1565,.6328,-1.8354;-2.2945,2.7553,.8647;-2.453,3.0344,-.86;4.2022,-.0526,.3377;2.6069,-.267,1.0422;-1.9021,.3194,.4514;-1.9649,.5973,-1.2817;3.5975,-2.4153,.3481;3.6893,-1.8673,-1.3245;-4.3372,1.3827,-1.0662;-4.2643,1.1369,.6681;1.2512,-1.7351,-1.4793;1.7576,-3.3422,-.9571;-3.9036,-1.3234,.3265;-5.3995,-.7989,-.4493;-3.9666,-1.0887,-1.4341;-2.0382,-2.2147,-.6863;-.629,-2.652,-1.4968;-1.909,-2.718,1.7701;-.5935,-1.928,2.4505; 0.5014259 0.3596039 0.2356648 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 885 RedAO= T EigKep= 2.44D-06 NBF= 885 NBsUse= 885 1.00D-06 EigRej= -1.00D+00 NBFU= 885 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 977 977 977 977 977 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.378008078830 -677.412552905909 -0.034544827079 -677.412563065899 -0.000010159990 -677.412661809533 -0.000098743634 -677.412666131768 -0.000004322235 -677.412667183171 -0.000001051403 -677.412667354416 -0.000000171244 -677.412667360081 -0.000000005665 -677.412667360417 -0.000000000335 -677.412667360452 -0.000000000035 -677.412667360 10 6.739758159725e+02 -3.986789556739e+03 1.427996644090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413635374 LenY= 1412672032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.17432 0.17995 0.18193 0.18483 0.18603 0.19122 0.19181 0.19276 0.19509 0.19855 0.20118 0.20312 0.20519 0.20813 0.21184 0.21375 0.21554 0.21740 0.22311 0.22471 0.22630 0.22990 0.23357 0.23775 0.23887 0.24102 0.24285 0.24385 0.24746 0.25286 0.25612 0.25745 0.25858 0.26594 0.26733 0.26961 0.27341 0.27720 0.28059 0.28391 0.28871 0.29116 0.29503 0.29775 0.30169 0.30489 0.31137 0.31241 0.31784 0.31938 0.32149 0.32764 0.33087 0.33493 0.34144 0.34638 0.35132 0.35465 0.36166 0.36390 0.37261 0.37305 0.37789 0.38084 0.38786 0.39240 0.39460 0.39516 0.39750 0.40179 0.40845 0.41227 0.42191 0.42354 0.43598 0.43683 0.44113 0.44625 0.45265 0.45573 0.46638 0.47147 0.47359 0.47926 0.48587 0.49380 0.50337 0.50534 0.50803 0.52153 0.52553 0.52666 0.52739 0.53400 0.53793 0.54744 0.54931 0.55312 0.55853 0.56317 0.56463 0.56763 0.56925 0.57223 0.57896 0.58417 0.58671 0.59124 0.59553 0.59633 0.60027 0.60505 0.60901 0.61853 0.61881 0.62246 0.62382 0.63001 0.63590 0.63774 0.64252 0.64717 0.64993 0.65236 0.65635 0.65723 0.66131 0.66726 0.66782 0.67235 0.67769 0.68254 0.68707 0.68921 0.69244 0.69568 0.69856 0.70405 0.71143 0.71851 0.71880 0.72067 0.72806 0.73118 0.73640 0.73941 0.74437 0.75249 0.75451 0.76085 0.76423 0.76871 0.77465 0.77958 0.78435 0.79394 0.79800 0.80430 0.81048 0.81099 0.81396 0.82656 0.83581 0.84049 0.84818 0.85596 0.86150 0.86720 0.87232 0.87980 0.88250 0.88698 0.89421 0.90007 0.90927 0.91995 0.92103 0.93214 0.93530 0.94549 0.95281 0.95825 0.96428 0.96849 0.97666 0.98687 0.99914 1.00154 1.00769 1.01039 1.01412 1.02203 1.02858 1.03699 1.04512 1.04987 1.05535 1.06267 1.07712 1.08032 1.09183 1.09684 1.10009 1.10228 1.10915 1.11574 1.12021 1.12962 1.13560 1.13880 1.14084 1.14762 1.15342 1.15861 1.15937 1.16707 1.17446 1.17790 1.18489 1.18893 1.19324 1.20310 1.20554 1.20651 1.21216 1.21703 1.22036 1.22312 1.23096 1.23273 1.24410 1.24548 1.25222 1.25693 1.25831 1.26324 1.27209 1.27636 1.28321 1.28566 1.29850 1.30093 1.30770 1.30937 1.31354 1.31589 1.32334 1.32961 1.33994 1.34643 1.35286 1.35353 1.36620 1.36844 1.37628 1.38933 1.39223 1.39748 1.40090 1.40409 1.41034 1.41980 1.42333 1.42734 1.43529 1.44072 1.44314 1.45039 1.45295 1.45868 1.46330 1.46496 1.46797 1.47488 1.48414 1.48872 1.49229 1.49439 1.50238 1.50982 1.51245 1.51738 1.51904 1.52454 1.53111 1.53393 1.53812 1.54271 1.54482 1.55761 1.56214 1.56666 1.57333 1.57767 1.58413 1.58934 1.59568 1.59803 1.60210 1.61837 1.62281 1.62966 1.63241 1.64369 1.64634 1.65808 1.66389 1.67451 1.68184 1.68524 1.69650 1.69939 1.71453 1.72162 1.72670 1.73105 1.73835 1.75255 1.75531 1.76488 1.76820 1.77358 1.78489 1.78885 1.80188 1.81326 1.81880 1.82826 1.83308 1.84153 1.85172 1.86246 1.86760 1.88711 1.89079 1.90556 1.91293 1.92858 1.93793 1.94539 1.95829 1.96641 1.97777 1.98951 1.99935 2.01251 2.01694 2.03428 2.03638 2.04883 2.05522 2.06642 2.07559 2.09214 2.10766 2.11827 2.12420 2.13351 2.14211 2.15198 2.17167 2.17390 2.18059 2.19165 2.19671 2.20833 2.23708 2.24188 2.24594 2.25575 2.27277 2.28516 2.30247 2.30689 2.32492 2.33156 2.34820 2.35978 2.36635 2.38281 2.39824 2.40106 2.41540 2.42134 2.43177 2.45084 2.45784 2.46804 2.48741 2.51031 2.52869 2.53878 2.54972 2.59245 2.62873 2.64562 2.67217 2.69139 2.70301 2.71395 2.73317 2.75986 2.76786 2.77439 2.78818 2.80028 2.80888 2.81721 2.83497 2.84967 2.85822 2.86417 2.87099 2.88296 2.89207 2.89838 2.90652 2.91081 2.92076 2.93360 2.94556 2.94884 2.96456 2.96728 2.98249 2.98373 2.99495 3.00308 3.01309 3.03008 3.03832 3.05065 3.05257 3.06436 3.07112 3.07516 3.08556 3.09873 3.10329 3.11005 3.12359 3.13215 3.14480 3.14563 3.15506 3.16180 3.17101 3.17291 3.18140 3.19076 3.19337 3.19792 3.20343 3.21237 3.21987 3.22994 3.23448 3.23790 3.24585 3.24894 3.25123 3.26820 3.27171 3.28118 3.28773 3.29332 3.29571 3.30013 3.31106 3.31782 3.32867 3.34037 3.34480 3.35005 3.35647 3.36806 3.37497 3.37669 3.38641 3.39670 3.40011 3.41064 3.41625 3.42830 3.43488 3.45069 3.45896 3.46650 3.47352 3.48553 3.49623 3.50884 3.51868 3.52685 3.54432 3.55174 3.55582 3.57905 3.58765 3.59406 3.61549 3.62705 3.63992 3.64600 3.65533 3.66760 3.68808 3.69335 3.70127 3.72165 3.74527 3.76820 3.78142 3.78841 3.79242 3.81613 3.81778 3.84069 3.84664 3.85672 3.86366 3.87147 3.87909 3.88276 3.90159 3.90491 3.92349 3.92851 3.93887 3.94632 3.95005 3.96185 3.97420 3.97614 3.98902 4.00667 4.01170 4.02683 4.04070 4.05740 4.06926 4.07626 4.08279 4.10877 4.11525 4.11786 4.14142 4.15989 4.17179 4.19664 4.20691 4.22567 4.23289 4.23771 4.25576 4.26803 4.27879 4.28319 4.30863 4.30994 4.31545 4.31875 4.32956 4.34662 4.35012 4.35888 4.36796 4.38099 4.38572 4.38787 4.39811 4.40121 4.41512 4.42481 4.43432 4.43717 4.44162 4.44888 4.45409 4.46558 4.47525 4.47699 4.48312 4.49304 4.49885 4.50686 4.51836 4.52666 4.53049 4.53571 4.54162 4.54792 4.55883 4.56736 4.57312 4.58394 4.58820 4.60033 4.61125 4.61759 4.63304 4.63921 4.64425 4.65005 4.65087 4.66220 4.66499 4.67707 4.68816 4.71238 4.71314 4.71862 4.72785 4.73748 4.73992 4.76042 4.76631 4.77551 4.78546 4.79558 4.81441 4.82702 4.83664 4.85038 4.85686 4.86451 4.86667 4.87796 4.89615 4.90461 4.91622 4.92644 4.93145 4.94979 4.97535 4.99675 5.04330 5.08431 5.16471 5.18493 5.23822 5.27216 5.27778 5.32671 5.35116 5.38583 5.42844 5.48901 5.52577 5.55581 5.56478 5.57685 5.58388 5.58910 5.59702 5.61053 5.63598 5.64470 5.70624 5.73289 5.78487 5.80293 5.80707 5.81604 5.83182 5.84302 5.84870 5.87182 5.88103 5.88675 5.89802 5.91466 5.94253 6.00157 6.19668 6.28410 6.31669 6.37266 6.59692 7.15199 7.18307 7.18864 7.20057 7.22615 7.23498 7.25607 7.26944 7.28212 7.31304 7.33195 7.33946 7.34964 7.35920 7.36692 7.38002 7.38532 7.41909 7.43290 7.45323 7.47590 7.49884 7.52032 7.57096 7.59892 7.60752 7.62075 7.67099 7.71774 7.72286 7.77144 7.78908 7.80314 7.83884 7.84187 7.88476 7.90172 7.91975 7.96430 7.99275 8.00774 8.04035 8.06305 8.09131 8.10821 8.16800 8.18637 8.20580 8.21550 8.22364 8.24320 8.31403 8.32438 8.33046 8.33886 8.37852 8.39687 8.46337 8.51841 8.54786 8.61631 8.66005 8.70397 8.75805 8.81107 10.34975 10.37205 10.40028 10.42808 10.46258 10.51815 10.67425 10.69483 10.79765 10.87541 11.13162 11.20152 11.32894 11.38044 11.52594 24.24008 24.29116 24.32937 24.38023 24.41962 24.46348 24.49035 24.51745 24.52905 24.53707 24.54864 24.55666 25.21405 36.01036 36.02763 36.40303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.900872 -0.895537 -0.866693 -0.220362 -0.390703 -0.218823 -0.181009 -0.338424 -0.401094 -0.237505 -0.460532 -0.207433 -0.153367 -0.193770 -0.655771 1.475273 0.140830 0.126164 0.122667 0.308967 0.123554 0.138187 0.160083 0.119595 0.191120 0.118921 0.157945 0.127124 0.115567 0.173050 0.275632 0.169295 0.127774 0.130258 0.138692 0.141135 0.157701 0.133367 0.177220 0.140113 0.157637 0.301848 0.218797 0.222732 0.230648 -0.00000 -2.0295 -0.5350 -0.7167 2.2178 -105.0576 -108.1899 -101.5684 4.0577 -2.2799 0.7866 -0.1190 -3.2513 3.3703 4.0577 -2.2799 0.7866 -14.2735 -5.4555 10.8971 -10.4966 -11.2419 1.0928 -10.3518 -16.8044 2.4414 9.4177 -3846.4088 -2658.0682 -496.1880 27.9060 -7.4519 15.8726 -13.6798 -11.9965 -21.7020 -1084.8096 -731.1208 -493.2056 -11.2557 -30.6989 19.9980 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON18 APULGAR 2024-10-08T00:00:00.000 0 Single Point CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.4126674 RMSD=3.124e-09 Dipole=0.8046435,0.2192094,-0.2566194 Quadrupole=-0.3269017,-2.3228782,2.6497799,3.1133514,1.5244814,-0.3196455 PG=C01 [X(C13H29N3)] 0 -0.9286893264 2.1442654732 0.4832834674 0 1.1268526114 2.6241787009 -0.6415025755 0 1.0919131143 2.078129292 1.6175687477 0 -1.8366926369 -2.4670733749 0.892810857 0 -0.3716868383 -2.0023477569 0.9134566869 0 -2.5748843022 -2.2432380382 -0.4405073377 0 0.510656233 -2.6890779171 -0.1373554247 0 -2.5263231626 -0.8028032342 -0.9721277425 0 2.0112086804 -2.4046939379 0.0148841163 0 -3.1444872714 0.2316504032 -0.0249896418 0 2.4097858538 -0.9408891221 -0.2061635588 0 -3.1055016628 1.6710495002 -0.5542698588 0 3.9245425437 -0.721173299 -0.1227718014 0 -1.6854189216 2.2157104744 -0.7551475263 0 4.3388651617 0.738849597 -0.3255946163 0 0.339788137 2.2817961107 0.4542704349 0 -2.3775535619 -1.9583743931 1.6977240267 0 -1.8747876373 -3.5369684642 1.13316793 0 0.0436930197 -2.2057511252 1.9086513365 0 -0.3303570392 -0.9156214486 0.7890197777 0 -3.6220536283 -2.5442517587 -0.3130272943 0 -2.1596330938 -2.9139122608 -1.2011664772 0 0.1918273021 -2.3901568111 -1.143312851 0 0.3491446763 -3.7730094788 -0.0786028717 0 -1.4847155667 -0.5357551096 -1.1797807062 0 -3.0456225269 -0.763691243 -1.9382163968 0 2.3364563436 -2.7162444138 1.0164189377 0 2.5658345286 -3.0326893403 -0.6937515191 0 -4.1860435737 -0.0477316706 0.1766501224 0 -2.6231264065 0.2139494675 0.9354846958 0 1.9151887663 -0.2988534908 0.5297537042 0 2.0493029824 -0.6160494798 -1.1925524667 0 -3.6259271389 2.3257738276 0.1526551369 0 -3.6435975757 1.7369627569 -1.5084648591 0 4.425752665 -1.3501496294 -0.8685975177 0 4.282095157 -1.0651692229 0.8552711696 0 -1.1993297577 1.6483688499 -1.5677971647 0 -1.7548429471 3.2572116762 -1.1041492764 0 3.8894384437 1.3789804646 0.4407844748 0 5.4233012202 0.8654922712 -0.265071202 0 4.023964752 1.1043230781 -1.3100031589 0 2.0479526263 2.2100574393 -0.6630197706 0 0.6628965947 2.6008046384 -1.5365393327 0 1.8157647086 2.7682660978 1.7738087313 0 0.4899907109 1.9692065829 2.4229577143