Gaussian 16 GINC-C0010 OSASU81 Checkingoptimization ES64L-G16RevC.02 3-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 64 64 640 (5D, 7F) def2TZVP 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] C1[X(C10H24N4O2)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 208.13259999999997 0 1 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;1;4;10;26;17;21;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:40nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6903,.9541,-.0006;-.6614,2.1575,.5924;-.2912,2.2921,1.6024;-1.1223,3.1866,-.1377;-1.4843,2.5869,-1.3126;-1.9013,3.155,-2.1346;-1.2212,1.2349,-1.229;-1.3785,.4619,-1.9704;.3476,4.563,-.4532;1.0837,5.2523,-.6112;.5249,6.5686,-.3282;1.783,5.0423,.0957;1.6172,7.5837,-.1144;-.1317,6.5765,.5531;-.1018,6.8831,-1.1689;2.2636,7.2619,.7146;1.0083,8.8337,.1788;2.2536,7.6602,-1.0048;1.7063,9.4886,.284;-2.7541,4.0522,.7716;-3.519,4.458,1.1979;-4.3919,3.4228,1.6122;-5.1547,2.9117,.405;-5.0691,3.8676,2.3415;-3.8484,2.6184,2.1189;-5.9887,1.6761,.6588;-5.8407,3.6736,.0369;-4.467,2.6472,-.4001;-6.8503,1.45,-.5389;-5.119,.4754,.8504;-6.8549,1.8572,1.8612;-7.521,2.2967,-.6533;-7.4189,.5368,-.3888;-6.2107,1.3546,-1.4122;-4.4748,.628,1.7139;-5.7624,-.3841,1.0166;-4.5242,.3331,-.0477;-7.4327,2.7699,1.7438;-6.229,1.9136,2.7476;-7.5183,1.0003,1.9366; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1687666/Gau-642776.inp" -scrdir="/tmp/slurmtmp.1687666/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 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=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 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=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 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 Checking optimization 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 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 (Enter /apps/gaussian/g16c02/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 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 2 7 3 4 5 9 20 6 7 8 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.3418 1.3673 1.0841 1.3434 1.3678 2.0383 2.0588 1.0827 1.3798 1.0826 1.0208 1.4577 1.0163 1.5064 1.099 1.0947 1.0993 1.421 1.0971 0.963 0.9652 1.4161 1.5168 1.0901 1.095 1.5122 1.0893 1.0914 1.4926 1.4949 1.493 1.0861 1.0861 1.0867 1.088 1.0865 1.0866 1.0865 1.0865 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 3 4 4 5 9 20 9 20 20 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 102.7812 122.0388 116.0637 121.8972 102.814 110.7303 110.7303 110.7303 110.7303 110.8541 121.5976 109.0915 129.3104 109.2495 121.67 129.0803 107.651 104.4153 108.3831 110.9777 113.0327 109.2577 108.3296 109.2963 105.7711 109.6435 108.1379 110.6333 110.7264 106.9376 110.7709 108.0686 108.0836 108.8695 106.2825 111.4955 110.9475 111.7396 107.3738 114.7765 110.4874 110.6032 106.3171 105.8613 108.487 107.9027 110.9094 110.855 108.488 109.2529 109.3761 108.8396 108.5748 108.5609 110.2896 110.3216 110.2034 109.4876 108.0842 108.5239 109.885 110.5073 110.3016 108.8664 109.2113 108.3279 110.5456 110.2077 109.6386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 4 4 4 4 9 20 9 20 10 21 10 21 14 14 14 14 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 30 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 21 21 21 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 3 4 5 8 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 22 22 22 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.7551 -0.047 -0.0237 179.8275 0.096 -118.2128 118.4048 -179.7064 61.9848 -61.3976 -179.8522 -0.1038 -61.5435 118.205 61.839 -118.4126 -133.2283 -18.1727 113.3937 -131.5507 -9.9173 105.1383 -46.0148 67.3633 -169.3258 0.0834 -179.7534 179.8065 -0.0304 162.2527 40.3154 -77.1606 49.8544 -72.0829 170.4411 -58.1766 -178.9971 59.5296 66.4656 -54.3549 -175.8283 -178.7404 60.4391 -61.0343 -177.9939 61.8619 -56.6057 -77.48 162.9534 46.2504 172.0384 -67.777 52.3615 -71.3396 48.8451 168.9836 48.4532 168.6378 -71.2237 170.1259 -71.1787 50.5301 47.6609 166.3562 -71.935 -67.5943 51.1011 172.8098 -62.6782 177.2432 57.4309 177.0917 57.0131 -62.7992 57.9265 -62.1521 178.0356 61.0027 -179.3204 -59.6937 179.3441 -60.9791 58.6477 -61.5682 58.1087 177.7354 53.4696 -67.3159 173.3202 -65.3139 173.9006 54.5367 176.073 55.2875 -64.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 720 A 640 A 1008 720 1124.7137514361 40 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 Berny optimization. local minimum Step number 69 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00092 0.00236 0.00268 0.00379 0.00407 0.00448 0.00478 0.00510 0.00576 0.00671 0.00777 0.00965 0.01220 0.01393 0.01735 0.02107 0.02326 0.02467 0.02532 0.03088 0.03669 0.04083 0.04115 0.04695 0.04818 0.05057 0.05139 0.05405 0.05508 0.05673 0.05724 0.05890 0.05946 0.05969 0.06028 0.06059 0.06065 0.06150 0.06346 0.06409 0.06754 0.08554 0.09120 0.09345 0.10979 0.11107 0.11795 0.12064 0.12929 0.13231 0.13644 0.14473 0.15624 0.15814 0.15901 0.15989 0.16006 0.16080 0.16108 0.16171 0.16270 0.16374 0.16441 0.16643 0.16838 0.17350 0.19379 0.21683 0.22578 0.23340 0.24087 0.24700 0.26972 0.29932 0.31308 0.31977 0.33557 0.33705 0.33755 0.33769 0.33953 0.34034 0.34376 0.34668 0.34803 0.34911 0.34966 0.35130 0.35232 0.35252 0.35275 0.35337 0.35341 0.35450 0.35591 0.35698 0.35882 0.36035 0.37366 0.39440 0.40421 0.42673 0.43417 0.44439 0.44949 0.45640 0.47602 0.53090 0.54814 0.55009 0.55770 0.61057 0.72634 -8.18051939e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.52884 2.58780 2.04805 2.54330 2.58935 4.15968 3.46448 2.04439 2.60126 2.04416 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0.00001 -0.00049 0.00007 0.00002 -0.00001 0.00033 0.00030 0.00005 0.00002 0.00013 0.00021 -0.00029 -0.00021 -0.00036 -0.00027 -0.00007 -0.00006 -0.00013 0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00006 0.00005 0.00007 0.00007 -0.00008 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00028 -0.00029 -0.00029 -0.00027 -0.00027 -0.00028 -0.00027 -0.00028 -0.00028 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00012 -0.00013 -0.00011 -0.00012 -0.00013 -0.00011 -0.00012 -0.00013 -0.00011 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 2.52883 2.58779 2.04805 2.54330 2.58935 4.15981 3.46451 2.04439 2.60126 2.04416 1.92397 2.75226 1.91617 2.84859 2.07735 2.06567 2.07565 2.68476 2.07271 1.81884 1.86940 2.66304 2.86610 2.06223 2.07046 2.85676 2.05900 2.06136 2.82226 2.82303 2.81706 2.05257 2.05251 2.05369 2.05048 2.05274 2.05650 2.05277 2.05059 2.05263 1.79800 2.13647 2.01951 2.12715 1.79925 2.58693 1.97371 1.79153 1.95137 1.28211 2.12121 1.89945 2.26252 1.90856 2.12227 2.25230 1.91248 1.84964 1.90455 1.92167 1.99175 1.89607 1.89380 1.90364 1.85437 1.91505 1.89191 1.91689 1.93301 1.86810 1.93896 1.88373 1.85670 1.89958 1.87032 1.93907 1.94096 1.93748 1.87556 2.01628 1.92386 1.92721 1.85157 1.84725 1.89203 1.87812 1.93721 1.93607 1.89410 1.90168 1.91550 1.89834 1.89571 1.89472 1.92490 1.92437 1.92510 1.91065 1.88756 1.89233 1.91343 1.92917 1.93002 1.89720 1.91030 1.89190 1.92622 1.92367 1.91409 3.18362 3.40641 3.43394 3.07957 3.13062 0.00075 0.00045 3.13251 -0.00161 -2.50324 2.10863 -3.13155 0.65001 -1.02131 3.14125 0.00178 -0.32853 2.81519 1.01585 -2.12362 -2.34876 -0.22068 1.49465 -2.66046 -0.43308 1.69499 -0.29134 1.67095 -2.87532 -0.00146 -3.13259 -3.14070 0.01136 -3.01081 1.13800 -0.92720 1.25431 -0.88006 -2.94527 -1.00873 -3.12166 1.04019 1.18251 -0.93043 -3.05176 -3.08771 1.08254 -1.03880 3.13853 1.03673 -1.03695 -1.21492 2.96761 0.92356 3.10039 -1.08469 1.00539 -1.12633 0.97178 3.06186 0.96094 3.05905 -1.13405 -3.13446 -1.06437 1.07007 1.01165 3.08174 -1.06700 -0.99634 1.07376 -3.07498 -1.03967 -3.13509 1.05453 -3.13725 1.05051 -1.04305 1.06084 -1.03458 -3.12814 1.17517 -3.02408 -0.93069 -3.04759 -0.96366 1.12973 -0.97118 1.11275 -3.07705 0.96066 -1.14437 3.05172 -1.10377 3.07439 0.98729 3.10768 1.00266 -1.08444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001277 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.131161e-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 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 2 7 3 4 5 9 20 6 7 8 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.3382 1.3694 1.0838 1.3459 1.3702 2.2012 1.8333 1.0818 1.3765 1.0817 1.0181 1.4564 1.014 1.5074 1.0993 1.0931 1.0984 1.4207 1.0968 0.9625 0.9892 1.4092 1.5167 1.0913 1.0956 1.5117 1.0896 1.0908 1.4935 1.4939 1.4907 1.0862 1.0861 1.0868 1.0851 1.0863 1.0883 1.0863 1.0851 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 3 4 4 5 9 20 9 20 20 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 103.0179 122.4106 115.7092 121.8767 103.0897 148.2111 113.0887 102.6451 111.8006 73.4752 121.5361 108.8305 129.6332 109.3526 121.5973 129.0474 109.5752 105.9767 109.1222 110.1035 114.1189 108.6361 108.5066 109.0713 106.2482 109.7238 108.3988 109.8295 110.7536 107.0343 111.0945 107.9298 106.3802 108.8377 107.1621 111.1001 111.2093 111.009 107.4615 115.5239 110.2296 110.4206 106.0874 105.8393 108.4053 107.6081 110.9941 110.9286 108.524 108.9581 109.7506 108.7666 108.616 108.5599 110.2884 110.2578 110.3005 109.4722 108.1491 108.4225 109.6318 110.5342 110.5813 108.7013 109.4519 108.3976 110.3645 110.2187 109.6694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 4 4 4 9 20 9 10 21 10 14 14 14 -1 -1 -2 182.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 195.1774 196.7502 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 21 21 21 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 3 4 5 8 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 22 22 22 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 179.3714 0.043 0.0266 179.4797 -0.0926 -143.3967 120.8119 -179.425 37.271 -58.5205 179.9792 0.1026 -18.8421 161.2812 58.201 -121.6756 -134.5813 -12.6563 85.6541 -152.4208 -24.7934 97.1317 -16.6886 95.7415 -164.7362 -0.0842 -179.4844 -179.9477 0.6521 -172.5092 65.2005 -53.1271 71.8657 -50.4246 -168.7522 -57.7937 -178.856 59.6 67.7544 -53.3079 -174.8519 -176.9104 62.0272 -59.5167 179.8278 59.4038 -59.4091 -69.6131 170.0275 52.9121 177.6437 -62.143 57.6098 -64.5283 55.685 175.4378 55.0635 175.2768 -64.9704 -179.5751 -60.9675 61.3274 57.979 176.5867 -61.1184 -57.0702 61.5374 -176.1676 -59.5631 -179.6217 60.4257 -179.746 60.1954 -59.7572 60.7867 -59.2719 -179.2245 67.3394 -173.2599 -53.3188 -174.6071 -55.2064 64.7347 -55.6374 63.7633 -176.2956 55.0447 -65.5646 174.8538 -63.2377 176.1531 56.5714 178.0602 57.4509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. 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7.371294 7.533389 7.833093 9.018724 7.287404 7.065308 9.588521 9.410870 9.412996 10.368338 4.316145 4.293931 3.042726 2.476941 3.497038 2.704186 1.493886 3.387263 2.673746 2.424829 0.000000 5.525772 5.426269 5.466616 5.725886 5.985752 6.516908 5.867808 6.308853 7.231075 8.025776 7.732239 8.574807 9.093846 7.344823 7.117442 9.787817 9.112907 9.577186 10.047493 4.826612 4.324110 3.043197 2.473375 2.785452 3.379611 1.490730 2.670398 3.382386 2.428854 2.441123 0.000000 4.936821 5.334932 5.852063 5.475055 5.098113 5.435475 4.751648 4.775706 7.113764 7.874374 7.654267 8.651435 8.916615 7.631531 6.792909 9.782777 9.013094 9.105710 9.893073 5.075081 4.875371 4.066546 2.631248 4.325337 4.646811 2.110446 2.315395 2.903080 1.086171 3.368751 2.654428 0.000000 4.924992 5.473797 5.777798 6.020706 5.818180 6.416269 5.153853 5.167881 7.944605 8.821531 8.798664 9.496795 10.168552 8.712342 8.054935 10.940923 10.388991 10.399985 11.304529 5.863259 5.747969 4.649234 3.373485 4.920605 4.853891 2.108506 3.577057 3.571017 1.086139 2.640995 2.639600 1.782582 0.000000 3.427695 4.114724 4.672001 4.557729 4.149586 4.745670 3.425809 3.409891 6.523094 7.398240 7.513946 8.125896 8.867424 7.594906 6.760501 9.643156 9.240395 8.988284 10.138747 4.730231 4.857245 4.064339 2.635728 4.683814 4.307320 2.108257 2.926414 2.307732 1.086766 2.636739 3.369483 1.782765 1.783202 0.000000 4.072561 3.788162 3.417029 4.551989 5.212262 6.067420 4.962393 5.642650 6.289319 7.225706 7.366729 7.570030 8.858931 6.984477 7.026913 9.338377 9.236240 9.362561 10.198205 4.164865 4.056060 2.754695 2.769940 3.072712 2.143901 2.118907 3.739730 3.131635 3.371297 1.085069 2.638431 4.198848 3.608111 3.651968 0.000000 4.356986 4.609257 4.477257 5.495126 5.787454 6.644381 5.164086 5.533590 7.479152 8.441963 8.610948 8.904333 10.091912 8.365509 8.117173 10.672810 10.462041 10.470219 11.418599 5.398776 5.350532 4.059150 3.403858 4.373930 3.727171 2.103001 4.177705 3.615223 2.592993 1.086265 2.685222 3.595780 2.339223 2.909630 1.774642 0.000000 2.605020 2.850411 2.865317 3.805540 4.118160 5.057501 3.502800 4.034984 5.889780 6.880966 7.224038 7.353188 8.711849 7.107953 6.778257 9.261998 9.249628 9.016993 10.194135 4.067207 4.293996 3.282020 2.641707 4.007139 2.870907 2.107967 3.615708 2.377559 2.677668 1.088256 3.377659 3.656926 3.040063 2.425539 1.786077 1.787567 0.000000 6.053948 5.954212 6.128576 6.038186 6.162154 6.525184 6.169009 6.547440 7.358979 8.066533 7.604584 8.685123 8.873605 7.239115 6.898371 9.642673 8.752011 9.335874 9.656189 4.980968 4.374698 3.309880 2.654696 2.926365 3.933861 2.107300 2.390695 3.622224 2.673373 3.379477 1.086278 2.436254 3.018379 3.659311 3.629369 3.672776 4.191873 0.000000 5.779349 5.445597 5.306070 5.734250 6.227710 6.788099 6.249766 6.838202 7.078095 7.853366 7.539773 8.294783 8.907365 7.017878 7.052428 9.512332 8.913137 9.497460 9.852880 4.658305 4.064243 2.735658 2.750901 2.233503 2.920420 2.115930 3.103827 3.726388 3.374728 2.651568 1.085124 3.661332 3.616044 4.196541 2.383760 3.021769 3.630020 1.782661 0.000000 6.042594 6.098206 6.091809 6.556395 6.768888 7.357453 6.469936 6.809296 8.194859 9.024074 8.787537 9.566501 10.161203 8.413648 8.166347 10.853207 10.194291 10.623290 11.127745 5.816682 5.371821 4.053205 3.404214 3.813964 4.235999 2.103380 3.623886 4.176741 2.613412 2.674380 1.086204 2.951728 2.354925 3.607438 2.981370 2.458638 3.673080 1.781968 1.775047 0.000000 C10H24N4O2 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 0 208.13259999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;1;4;10;26;17;21;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:40nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4866,2.7094,-.1534;-.6772,2.0618,-.9998;-.9252,1.917,-2.0448;.4639,1.5863,-.4677;.3769,1.9683,.8453;1.1571,1.7315,1.5564;-.8058,2.6472,1.0331;-1.198,3.0959,1.9358;2.6135,1.1786,-.7094;3.608,1.0137,-.5665;3.8153,-.3538,-.1105;4.0436,1.1307,-1.4746;5.2571,-.5569,.2797;3.5428,-1.1201,-.85;3.1809,-.5312,.7618;5.9082,-.3276,-.5747;5.4243,-1.9061,.6923;5.5263,.1382,1.0844;6.347,-2.0289,.9371;.634,-.2312,-.6382;.4683,-1.2063,-.657;-.9098,-1.3705,-.9015;-1.6818,-.9163,.3225;-1.077,-2.4299,-1.103;-1.2216,-.8132,-1.7917;-3.1875,-.9763,.2021;-1.4227,-1.5338,1.1819;-1.4432,.1214,.5595;-3.7636,-.485,1.4895;-3.6719,-.0942,-.9019;-3.6477,-2.3748,-.0319;-3.4102,-1.1212,2.2958;-4.8469,-.5276,1.4233;-3.4355,.539,1.6468;-3.3405,-.4927,-1.8552;-4.7576,-.0781,-.8706;-3.2698,.9049,-.7453;-3.2579,-3.007,.7609;-3.2896,-2.7163,-.9976;-4.7338,-2.3849,-.0202; 0.6825267 0.2165237 0.1814667 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= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. 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 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= 709 709 709 709 709 MxSgAt= 40 MxSgA2= 40. 1 -8.17944759e+00 -3.79014673e+00 2.43288959e-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 7 6 1 7 6 1 6 1 1 7 6 1 6 1 1 1 8 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 0.000118945 0.002552632 0.001594726 0.000253326 -0.004456518 0.002019309 0.000169279 0.000278645 -0.000133016 -0.005934491 -0.000168467 0.002292695 -0.001026443 -0.002277136 -0.003102865 0.000179381 -0.000062006 0.000370692 -0.000962036 0.002276387 -0.000727115 0.000213091 0.000429388 0.000219506 0.000780139 -0.000183054 -0.002171788 0.001515272 0.000776850 0.000563155 -0.000306325 0.000199526 0.001050277 -0.000393387 0.000677193 0.000097633 -0.000186704 0.000540846 -0.000221785 0.000111436 0.000730524 0.001065023 0.000681775 -0.000145088 -0.000005825 -0.000377107 -0.000002295 -0.000259909 0.000204085 0.000403605 -0.000067663 -0.000395653 -0.000819974 -0.000264935 -0.000115150 -0.000376453 -0.000042641 0.012396763 -0.004668674 -0.007076820 -0.010447021 0.001343205 0.005940853 0.002563613 0.004257823 -0.001466154 0.001052336 -0.001417854 0.000371109 -0.000681796 -0.000761363 0.000087928 0.000368839 -0.000113676 -0.000777011 0.000024556 -0.000326508 0.000202539 0.000341291 0.000165575 0.000168819 -0.000104498 0.000522248 0.000723033 -0.000120303 -0.000234891 0.000013287 0.000727768 0.000959383 0.001027755 0.000291043 0.000009885 0.000146108 0.000160999 -0.000216908 0.000080004 -0.000114720 0.000044992 -0.000058916 -0.000290972 0.000049497 0.000194247 -0.000957398 -0.000339040 -0.001683454 0.000416549 0.000040273 -0.000030839 0.000361364 0.000154735 0.000407322 0.000085322 -0.000128868 0.000025789 -0.000668448 0.000024534 -0.000446360 0.000065279 0.000261026 -0.000124711 0.012396763 0.002089597 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -765.109631353627 -765.109632622484 -0.000001268857 -765.109632623977 -0.000000001493 -765.109632625517 -0.000000001540 -765.109632627011 -0.000000001494 -765.109632627081 -0.000000000070 -765.109632627 6 7.618450046938e+02 -4.146946658104e+03 1.438903530803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762885562 LenY= 14762366442 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /apps/gaussian/g16c02/g16/l716.exe) PT156111S Tue Jun 3 14:42:58 2025 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 N C H N C H C H H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H -0.709033 0.309569 0.085396 -0.722661 -0.045366 0.084209 -0.015186 0.084737 0.235902 -0.624410 0.152042 0.187692 0.198128 0.011561 0.028970 0.023063 -0.637684 0.027131 0.369431 0.348232 -0.637586 0.133006 -0.102388 0.079312 0.095118 0.113016 0.117852 0.136334 -0.134621 -0.190943 -0.170939 0.125595 0.122291 0.127680 0.133944 0.130849 0.136346 0.132738 0.133050 0.127624 -0.00000 -18.96030 -18.95531 -14.30546 -14.13901 -14.13188 -14.12718 -10.09720 -10.09429 -10.09254 -10.09182 -10.08920 -10.08097 -10.05704 -10.05055 -10.02906 -10.02816 -0.99112 -0.98969 -0.98056 -0.91932 -0.83774 -0.77488 -0.73079 -0.70774 -0.70579 -0.67754 -0.65726 -0.62807 -0.57258 -0.55389 -0.50816 -0.50101 -0.49253 -0.48889 -0.48047 -0.47480 -0.46215 -0.44743 -0.43386 -0.41880 -0.41011 -0.40199 -0.38769 -0.37800 -0.37483 -0.37077 -0.36398 -0.36298 -0.36103 -0.35576 -0.35330 -0.34692 -0.34052 -0.32874 -0.32210 -0.29920 -0.29518 -0.24854 -0.24158 -0.23533 -0.21816 -0.21296 -0.20396 -0.17888 0.02641 0.03614 0.04691 0.04771 0.05800 0.06026 0.06824 0.07142 0.07664 0.07849 0.08423 0.08766 0.09113 0.10758 0.11062 0.11087 0.11686 0.12141 0.12576 0.13071 0.13723 0.13737 0.14466 0.14901 0.15106 0.15320 0.15793 0.16063 0.17607 0.17744 0.18348 0.19057 0.19444 0.19612 0.20251 0.21110 0.21802 0.22342 0.23058 0.23749 0.24087 0.25275 0.25461 0.26584 0.26995 0.27168 0.28077 0.28430 0.28757 0.29870 0.30016 0.30697 0.30922 0.32410 0.32967 0.33909 0.34044 0.34703 0.34999 0.35733 0.35964 0.36572 0.36845 0.37224 0.38062 0.38854 0.39151 0.39253 0.39814 0.40167 0.40800 0.41179 0.41562 0.41716 0.42294 0.42474 0.42585 0.42887 0.42997 0.43573 0.44028 0.44325 0.44448 0.45240 0.46098 0.46312 0.46826 0.47067 0.47469 0.47774 0.48490 0.49370 0.50073 0.50569 0.50909 0.52038 0.52384 0.52799 0.53746 0.54448 0.55486 0.56198 0.57138 0.57629 0.58603 0.59587 0.60219 0.60889 0.61431 0.62196 0.63179 0.63521 0.64643 0.65152 0.66443 0.67067 0.67783 0.68536 0.70256 0.71016 0.71062 0.72800 0.74407 0.75307 0.76400 0.77640 0.78157 0.78465 0.79812 0.80479 0.81635 0.82201 0.83001 0.83984 0.85090 0.85620 0.85957 0.87170 0.87975 0.88597 0.89858 0.90284 0.90659 0.91900 0.95141 0.96118 0.97231 0.97517 0.98395 0.98839 0.99521 1.00569 1.01448 1.02257 1.03910 1.05106 1.05656 1.06101 1.07544 1.08696 1.11436 1.12205 1.12949 1.14109 1.14891 1.16487 1.17253 1.18062 1.19713 1.20473 1.20732 1.21918 1.22844 1.23940 1.25155 1.26790 1.28125 1.31361 1.32922 1.33901 1.36694 1.37498 1.38118 1.39389 1.39753 1.40004 1.41231 1.42457 1.42774 1.44882 1.45623 1.46274 1.46536 1.47285 1.48665 1.49440 1.50130 1.51033 1.51584 1.51730 1.53271 1.54060 1.54356 1.55194 1.55627 1.55830 1.56004 1.56327 1.57326 1.58545 1.58957 1.59645 1.59668 1.60023 1.62006 1.62546 1.63649 1.64441 1.65518 1.67025 1.67397 1.68841 1.69932 1.70188 1.71808 1.73850 1.74962 1.75768 1.77280 1.78763 1.79448 1.80048 1.81951 1.82930 1.83423 1.84218 1.84706 1.85019 1.85099 1.86828 1.88126 1.89474 1.90665 1.91102 1.91784 1.92222 1.93167 1.95082 1.95784 1.96478 1.97684 1.97764 1.98503 1.99336 2.01420 2.03379 2.04181 2.04617 2.06725 2.09417 2.09734 2.10291 2.10477 2.11294 2.12219 2.12944 2.14648 2.15865 2.16138 2.19448 2.20984 2.21045 2.23393 2.23757 2.26314 2.26746 2.26973 2.27418 2.27957 2.28950 2.29832 2.29951 2.31851 2.32133 2.33239 2.34113 2.36122 2.36481 2.38189 2.39093 2.39401 2.41040 2.41641 2.42663 2.43474 2.43690 2.44774 2.45082 2.46344 2.46862 2.47793 2.49632 2.50329 2.50590 2.51285 2.51806 2.53327 2.53849 2.54701 2.55507 2.55609 2.57584 2.57954 2.59282 2.59956 2.61344 2.62886 2.62939 2.64249 2.64621 2.65323 2.66162 2.66456 2.67575 2.68386 2.68820 2.70589 2.71235 2.71332 2.74420 2.76068 2.76268 2.77209 2.78048 2.79107 2.80104 2.80707 2.81328 2.82640 2.84013 2.84910 2.86103 2.87428 2.88281 2.89003 2.89680 2.90521 2.91419 2.91940 2.92701 2.94599 2.95164 2.95725 2.96470 2.97367 2.98035 2.98472 3.00867 3.01674 3.01979 3.04409 3.05298 3.06846 3.07754 3.08770 3.09096 3.09426 3.10727 3.11953 3.13037 3.13797 3.14619 3.14814 3.17248 3.18520 3.19038 3.19390 3.19545 3.21258 3.21870 3.22098 3.22929 3.24702 3.25865 3.27150 3.27891 3.28682 3.29004 3.29867 3.32141 3.34118 3.35640 3.35754 3.37240 3.37803 3.37916 3.39614 3.40394 3.41083 3.41913 3.43576 3.43711 3.43883 3.45022 3.46921 3.47939 3.48158 3.48993 3.49996 3.50369 3.50857 3.51177 3.52078 3.52832 3.54796 3.55640 3.56577 3.57534 3.58216 3.58843 3.59171 3.59893 3.61188 3.62758 3.63216 3.66280 3.67162 3.68023 3.68740 3.71195 3.73462 3.73609 3.74094 3.77723 3.78618 3.79639 3.82045 3.83823 3.84780 3.87577 3.89051 3.89748 3.89991 3.92466 3.93831 3.95537 3.96051 3.98962 3.99244 4.00887 4.01441 4.03208 4.07311 4.09591 4.11332 4.12743 4.13602 4.16372 4.18583 4.19056 4.21863 4.22073 4.24577 4.25112 4.26949 4.28812 4.31246 4.32096 4.34295 4.35172 4.35945 4.37816 4.38176 4.41309 4.42854 4.45136 4.48142 4.48963 4.49462 4.51665 4.53613 4.56255 4.58364 4.63391 4.63772 4.67284 4.67979 4.71029 4.76142 4.79410 4.80594 4.86477 4.87621 4.90657 4.93685 4.94089 4.95653 4.98404 4.99843 5.02064 5.10291 5.19145 5.21574 5.22556 5.24513 5.26214 5.30017 5.31196 5.32516 5.33661 5.34620 5.35982 5.36947 5.38155 5.39352 5.39701 5.39925 5.40387 5.41202 5.42269 5.43520 5.44622 5.48600 5.49459 5.50175 5.53499 5.55118 5.58087 5.59617 5.59895 5.63955 5.65652 5.68821 5.72952 5.77348 5.80412 5.81712 5.85426 5.89387 5.92467 5.92783 5.96317 5.97172 6.04444 6.04818 6.08685 6.11349 6.21508 6.40131 6.49455 6.57796 6.61106 6.83552 6.86656 6.87370 6.96570 7.11667 7.21519 7.31002 7.41710 22.47739 22.49577 22.53362 22.56059 22.59124 22.60383 22.63969 22.65600 22.94206 22.99817 32.15059 32.41705 32.53884 32.72285 43.95364 44.15401 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 N C H N C H C H H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H -0.700804 0.298525 0.091471 -0.702330 -0.028645 0.090893 -0.007697 0.084065 0.225505 -0.621509 0.151085 0.196099 0.184766 0.023421 0.036963 0.025952 -0.638261 0.024206 0.369905 0.352796 -0.647043 0.120409 -0.107256 0.074430 0.091974 0.148001 0.115035 0.100834 -0.134569 -0.198840 -0.165976 0.126532 0.121651 0.127065 0.134716 0.126286 0.125909 0.128829 0.131142 0.124466 -0.00000 -5.24168293e+00 -4.39749006e+00 3.41769661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.3230 -11.1773 0.8687 17.4123 -44.7241 -122.1969 -91.9687 24.0929 -4.1120 -0.6341 41.5725 -35.9004 -5.6722 24.0929 -4.1120 -0.6341 -42.5133 -117.0603 -1.4408 -30.4838 -113.1748 18.3642 -9.9163 -9.3911 7.1340 -8.7360 -3628.5092 -1874.5068 -488.9949 -31.7899 66.0303 170.0878 8.9083 -15.3054 -14.3716 -1248.3431 -911.9526 -348.8516 -64.2268 -12.9693 15.8961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -765.1096326 6.469E-9 3.573E-6 23.2910382,-14.4777388,-8.8132993,24.4406632,-0.9749679,-12.6494071 C01 [X(C10H24N4O2)] -6.4230175 -0.6269503 2.2982047 -0.000000449 0.000000916 0.000007657 -0.000001878 -0.000005561 0.000001637 0.000000813 0.000001790 0.000005653 0.000003231 0.000001348 0.000005058 -0.000002473 -0.000005023 -0.000003489 0.000000210 -0.000006087 -0.000000633 0.000003276 -0.000005210 0.000005149 0.000001080 -0.000005444 0.000003861 0.000002661 -0.000000352 -0.000002688 -0.000004660 0.000003696 0.000001974 0.000005114 -0.000005220 -0.000006747 0.000000062 0.000000501 -0.000003442 0.000002343 -0.000003402 -0.000008518 -0.000001787 0.000001596 -0.000005004 -0.000001167 0.000000835 -0.000003854 -0.000000771 0.000000498 -0.000006549 -0.000001900 0.000001912 -0.000010693 -0.000000172 -0.000003467 -0.000006948 -0.000000065 -0.000001142 -0.000010225 -0.000004961 0.000007461 0.000003966 0.000004520 -0.000003860 -0.000005019 0.000001617 0.000006654 0.000001481 -0.000000862 -0.000001180 -0.000001174 -0.000001606 0.000004008 -0.000001406 0.000000311 0.000004112 0.000001981 -0.000001287 -0.000001736 0.000005197 0.000000064 -0.000000348 -0.000000789 0.000000253 -0.000001268 0.000002049 0.000000980 -0.000000583 0.000000438 -0.000001099 0.000003535 0.000003812 -0.000000604 0.000000647 -0.000000030 -0.000000027 -0.000002852 0.000001796 0.000000254 -0.000001341 0.000004268 0.000000540 -0.000003053 0.000004007 -0.000000641 0.000003381 0.000003525 -0.000000228 0.000002347 0.000006957 0.000000264 0.000001307 0.000005690 -0.000000277 0.000002684 -0.000001176 -0.000000119 0.000005373 0.000000330 -0.000000559 0.000002527 0.000001899 208.13259999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;1;4;10;26;17;21;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:40nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0247,.574,-.8912;-1.4803,1.2971,.0945;-1.3307,.9,1.0917;-1.1409,2.5593,-.2263;-1.5012,2.6519,-1.545;-1.3552,3.5636,-2.1088;-2.0371,1.4487,-1.9448;-2.4174,1.161,-2.9158;.2671,4.2351,.0074;.8319,5.073,-.117;.0187,6.2528,.1438;1.5694,5.0179,.5767;.7862,7.5002,-.2128;-.3253,6.3402,1.1842;-.8823,6.1993,-.4727;1.7218,7.5367,.3614;-.0283,8.6269,.0799;1.0613,7.4771,-1.2743;.4688,9.419,-.1475;-1.9921,3.816,.8019;-2.6622,4.3354,1.3117;-3.6515,3.4175,1.7175;-4.4282,2.9629,.4967;-4.2991,3.9349,2.4273;-3.2066,2.5636,2.2404;-5.4984,1.9267,.7541;-4.9334,3.8104,.0344;-3.7556,2.5198,-.239;-6.1378,1.6025,-.5561;-4.9075,.6752,1.3165;-6.5381,2.4545,1.6829;-6.5649,2.5109,-.9708;-6.9154,.8629,-.3888;-5.3772,1.2056,-1.2233;-4.5224,.8725,2.3116;-5.6917,-.0746,1.3706;-4.1079,.3455,.6561;-6.9315,3.3813,1.2749;-6.0962,2.6289,2.6585;-7.3298,1.7155,1.7669; Gaussian 16 GINC-C0010 OSASU81 Checking optimization ES64L-G16RevC.02 114 C1[X(C10H24N4O2)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP 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 0 208.13259999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;1;4;10;26;17;21;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:40nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0247,.574,-.8912;-1.4803,1.2971,.0945;-1.3307,.9,1.0917;-1.1409,2.5593,-.2263;-1.5012,2.6519,-1.545;-1.3552,3.5636,-2.1088;-2.0371,1.4487,-1.9448;-2.4174,1.161,-2.9158;.2671,4.2351,.0074;.8319,5.073,-.117;.0187,6.2528,.1438;1.5694,5.0179,.5767;.7862,7.5002,-.2128;-.3253,6.3402,1.1842;-.8823,6.1993,-.4727;1.7218,7.5367,.3614;-.0283,8.6269,.0799;1.0613,7.4771,-1.2743;.4688,9.419,-.1475;-1.9921,3.816,.8019;-2.6622,4.3354,1.3117;-3.6515,3.4175,1.7175;-4.4282,2.9629,.4967;-4.2991,3.9349,2.4273;-3.2066,2.5636,2.2404;-5.4984,1.9267,.7541;-4.9334,3.8104,.0344;-3.7556,2.5198,-.239;-6.1378,1.6025,-.5561;-4.9075,.6752,1.3165;-6.5381,2.4545,1.6829;-6.5649,2.5109,-.9708;-6.9154,.8629,-.3888;-5.3772,1.2056,-1.2233;-4.5224,.8725,2.3116;-5.6917,-.0746,1.3706;-4.1079,.3455,.6561;-6.9315,3.3813,1.2749;-6.0962,2.6289,2.6585;-7.3298,1.7155,1.7669; Checking optimization 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.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 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 2 7 3 4 5 9 20 6 7 8 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.3382 1.3694 1.0838 1.3459 1.3702 2.2012 1.8333 1.0818 1.3765 1.0817 1.0181 1.4564 1.014 1.5074 1.0993 1.0931 1.0984 1.4207 1.0968 0.9625 0.9892 1.4092 1.5167 1.0913 1.0956 1.5117 1.0896 1.0908 1.4935 1.4939 1.4907 1.0862 1.0861 1.0868 1.0851 1.0863 1.0883 1.0863 1.0851 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 3 4 4 5 9 20 9 20 20 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 103.0179 122.4106 115.7092 121.8767 103.0897 148.2111 113.0887 102.6451 111.8006 73.4752 121.5361 108.8305 129.6332 109.3526 121.5973 129.0474 109.5752 105.9767 109.1222 110.1035 114.1189 108.6361 108.5066 109.0713 106.2482 109.7238 108.3988 109.8295 110.7536 107.0343 111.0945 107.9298 106.3802 108.8377 107.1621 111.1001 111.2093 111.009 107.4615 115.5239 110.2296 110.4206 106.0874 105.8393 108.4053 107.6081 110.9941 110.9286 108.524 108.9581 109.7506 108.7666 108.616 108.5599 110.2884 110.2578 110.3005 109.4722 108.1491 108.4225 109.6318 110.5342 110.5813 108.7013 109.4519 108.3976 110.3645 110.2187 109.6694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 4 4 4 4 9 20 9 20 10 21 10 21 14 14 14 14 -1 -1 -2 -2 182.4018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 195.1774 196.7502 176.4531 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 30 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 21 21 21 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 3 4 5 8 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 22 22 22 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.3714 0.043 0.0266 179.4797 -0.0926 -143.3967 120.8119 -179.425 37.271 -58.5205 179.9792 0.1026 -18.8421 161.2812 58.201 -121.6756 -134.5813 -12.6563 85.6541 -152.4208 -24.7934 97.1317 -16.6886 95.7415 -164.7362 -0.0842 -179.4844 -179.9477 0.6521 -172.5092 65.2005 -53.1271 71.8657 -50.4246 -168.7522 -57.7937 -178.856 59.6 67.7544 -53.3079 -174.8519 -176.9104 62.0272 -59.5167 179.8278 59.4038 -59.4091 -69.6131 170.0275 52.9121 177.6437 -62.143 57.6098 -64.5283 55.685 175.4378 55.0635 175.2768 -64.9704 -179.5751 -60.9675 61.3274 57.979 176.5867 -61.1184 -57.0702 61.5374 -176.1676 -59.5631 -179.6217 60.4257 -179.746 60.1954 -59.7572 60.7867 -59.2719 -179.2245 67.3394 -173.2599 -53.3188 -174.6071 -55.2064 64.7347 -55.6374 63.7633 -176.2956 55.0447 -65.5646 174.8538 -63.2377 176.1531 56.5714 178.0602 57.4509 -62.1308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00099 0.00172 0.00187 0.00222 0.00268 0.00335 0.00370 0.00394 0.00411 0.00438 0.00502 0.00550 0.00732 0.00813 0.00900 0.01197 0.01427 0.01693 0.02167 0.02352 0.02614 0.03623 0.03726 0.03747 0.04434 0.04521 0.04541 0.04566 0.04604 0.04606 0.04640 0.04677 0.04753 0.04835 0.04900 0.05050 0.05173 0.05347 0.05772 0.06049 0.06338 0.06640 0.07426 0.08187 0.09854 0.09968 0.10288 0.10399 0.10539 0.11544 0.11899 0.11968 0.12465 0.12498 0.12671 0.13558 0.13729 0.14454 0.14651 0.15196 0.15489 0.16820 0.16901 0.17230 0.17603 0.18008 0.18693 0.19287 0.19369 0.19473 0.20539 0.23184 0.23907 0.24916 0.27548 0.29453 0.29681 0.30428 0.30845 0.31214 0.31908 0.32224 0.32511 0.32637 0.33505 0.33536 0.34091 0.34558 0.34844 0.34952 0.35338 0.35363 0.35372 0.35426 0.35443 0.35450 0.35518 0.35544 0.35619 0.36005 0.36356 0.36383 0.37501 0.38362 0.39182 0.41864 0.43274 0.43867 0.44266 0.45836 0.52354 0.53530 0.67720 Angle between quadratic step and forces= 80.64 degrees. 1 2 0.00044899 0.00000011 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.52884 2.58780 2.04805 2.54330 2.58935 4.15968 3.46448 2.04439 2.60126 2.04416 1.92397 2.75227 1.91617 2.84859 2.07735 2.06567 2.07566 2.68476 2.07271 1.81884 1.86940 2.66304 2.86610 2.06223 2.07046 2.85676 2.05900 2.06136 2.82226 2.82304 2.81707 2.05257 2.05250 2.05369 2.05048 2.05274 2.05651 2.05277 2.05059 2.05263 1.79800 2.13647 2.01951 2.12715 1.79925 2.58677 1.97377 1.79150 1.95129 1.28238 2.12121 1.89945 2.26253 1.90856 2.12227 2.25230 1.91245 1.84964 1.90454 1.92167 1.99175 1.89606 1.89380 1.90365 1.85438 1.91504 1.89192 1.91689 1.93302 1.86810 1.93897 1.88373 1.85669 1.89958 1.87033 1.93906 1.94097 1.93747 1.87556 2.01627 1.92387 1.92720 1.85157 1.84724 1.89203 1.87812 1.93721 1.93607 1.89410 1.90168 1.91551 1.89834 1.89571 1.89473 1.92490 1.92436 1.92511 1.91065 1.88756 1.89233 1.91344 1.92919 1.93001 1.89720 1.91030 1.89189 1.92622 1.92368 1.91409 3.18351 3.40649 3.43394 3.07969 3.13062 0.00075 0.00046 3.13251 -0.00162 -2.50274 2.10856 -3.13156 0.65050 -1.02138 3.14123 0.00179 -0.32886 2.81489 1.01580 -2.12364 -2.34889 -0.22089 1.49495 -2.66025 -0.43273 1.69527 -0.29127 1.67101 -2.87519 -0.00147 -3.13259 -3.14068 0.01138 -3.01085 1.13796 -0.92724 1.25429 -0.88008 -2.94528 -1.00869 -3.12163 1.04022 1.18254 -0.93040 -3.05174 -3.08767 1.08258 -1.03876 3.13859 1.03679 -1.03689 -1.21498 2.96754 0.92349 3.10047 -1.08460 1.00548 -1.12623 0.97189 3.06197 0.96104 3.05916 -1.13395 -3.13418 -1.06408 1.07037 1.01192 3.08202 -1.06672 -0.99606 1.07403 -3.07471 -1.03957 -3.13499 1.05463 -3.13716 1.05061 -1.04296 1.06093 -1.03449 -3.12806 1.17529 -3.02396 -0.93059 -3.04747 -0.96353 1.12983 -0.97106 1.11288 -3.07694 0.96071 -1.14432 3.05177 -1.10371 3.07445 0.98736 3.10774 1.00271 -1.08439 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00007 -0.00006 -0.00012 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00071 0.00009 -0.00001 -0.00071 0.00009 0.00002 -0.00001 0.00042 0.00040 0.00010 0.00007 0.00037 0.00042 -0.00035 -0.00031 -0.00045 -0.00040 -0.00015 -0.00014 -0.00018 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00006 -0.00005 -0.00015 -0.00015 -0.00015 -0.00013 -0.00013 -0.00012 -0.00016 -0.00016 -0.00015 -0.00024 -0.00025 -0.00026 0.00014 0.00015 0.00015 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00009 -0.00007 -0.00008 -0.00008 -0.00019 -0.00020 -0.00019 -0.00018 -0.00019 -0.00018 -0.00018 -0.00019 -0.00018 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00009 -0.00011 -0.00010 -0.00010 -0.00010 -0.00011 -0.00008 -0.00011 -0.00012 -0.00010 -0.00011 -0.00012 -0.00009 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00011 0.00024 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00017 -0.00012 0.00009 0.00013 -0.00035 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00004 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00007 -0.00006 -0.00012 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00071 0.00009 -0.00001 -0.00071 0.00009 0.00002 -0.00001 0.00042 0.00040 0.00010 0.00007 0.00037 0.00042 -0.00035 -0.00031 -0.00045 -0.00040 -0.00015 -0.00014 -0.00018 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00006 -0.00005 -0.00015 -0.00015 -0.00015 -0.00013 -0.00013 -0.00012 -0.00016 -0.00016 -0.00015 -0.00024 -0.00025 -0.00026 0.00014 0.00015 0.00015 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00009 -0.00007 -0.00008 -0.00008 -0.00019 -0.00020 -0.00019 -0.00018 -0.00019 -0.00018 -0.00018 -0.00019 -0.00018 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00009 -0.00011 -0.00010 -0.00010 -0.00010 -0.00011 -0.00008 -0.00011 -0.00012 -0.00010 -0.00011 -0.00012 -0.00009 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 2.52883 2.58779 2.04805 2.54331 2.58936 4.15978 3.46472 2.04439 2.60126 2.04416 1.92397 2.75224 1.91617 2.84859 2.07735 2.06568 2.07565 2.68477 2.07271 1.81884 1.86937 2.66304 2.86611 2.06223 2.07046 2.85676 2.05900 2.06136 2.82226 2.82302 2.81706 2.05256 2.05251 2.05369 2.05048 2.05274 2.05651 2.05277 2.05059 2.05263 1.79800 2.13647 2.01951 2.12714 1.79925 2.58694 1.97365 1.79159 1.95142 1.28204 2.12122 1.89945 2.26251 1.90856 2.12228 2.25229 1.91250 1.84965 1.90456 1.92166 1.99176 1.89608 1.89381 1.90363 1.85436 1.91505 1.89191 1.91688 1.93301 1.86811 1.93896 1.88373 1.85672 1.89957 1.87033 1.93907 1.94096 1.93749 1.87556 2.01629 1.92385 1.92720 1.85157 1.84724 1.89204 1.87810 1.93721 1.93608 1.89410 1.90168 1.91551 1.89833 1.89570 1.89472 1.92489 1.92437 1.92511 1.91065 1.88756 1.89233 1.91343 1.92917 1.93002 1.89720 1.91029 1.89190 1.92622 1.92368 1.91410 3.18349 3.40642 3.43388 3.07957 3.13064 0.00076 0.00045 3.13250 -0.00162 -2.50345 2.10865 -3.13156 0.64979 -1.02129 3.14125 0.00178 -0.32843 2.81529 1.01590 -2.12357 -2.34852 -0.22048 1.49459 -2.66055 -0.43317 1.69487 -0.29142 1.67086 -2.87537 -0.00145 -3.13259 -3.14069 0.01136 -3.01084 1.13796 -0.92724 1.25426 -0.88014 -2.94533 -1.00884 -3.12178 1.04007 1.18241 -0.93053 -3.05186 -3.08783 1.08242 -1.03892 3.13834 1.03654 -1.03714 -1.21484 2.96769 0.92364 3.10040 -1.08467 1.00541 -1.12631 0.97180 3.06188 0.96097 3.05908 -1.13403 -3.13437 -1.06428 1.07018 1.01174 3.08183 -1.06689 -0.99624 1.07384 -3.07488 -1.03968 -3.13509 1.05453 -3.13726 1.05051 -1.04305 1.06082 -1.03459 -3.12816 1.17519 -3.02406 -0.93067 -3.04758 -0.96365 1.12974 -0.97117 1.11276 -3.07703 0.96067 -1.14435 3.05173 -1.10374 3.07443 0.98733 3.10770 1.00268 -1.08442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001642 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.654247e-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 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 2 7 3 4 5 9 20 6 7 8 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.3382 1.3694 1.0838 1.3459 1.3702 2.2012 1.8333 1.0818 1.3765 1.0817 1.0181 1.4564 1.014 1.5074 1.0993 1.0931 1.0984 1.4207 1.0968 0.9625 0.9892 1.4092 1.5167 1.0913 1.0956 1.5117 1.0896 1.0908 1.4935 1.4939 1.4907 1.0862 1.0861 1.0868 1.0851 1.0863 1.0883 1.0863 1.0851 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 3 4 4 5 9 20 9 20 20 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 103.0179 122.4106 115.7092 121.8767 103.0897 148.2111 113.0887 102.6451 111.8006 73.4752 121.5361 108.8305 129.6332 109.3526 121.5973 129.0474 109.5752 105.9767 109.1222 110.1035 114.1189 108.6361 108.5066 109.0713 106.2482 109.7238 108.3988 109.8295 110.7536 107.0343 111.0945 107.9298 106.3802 108.8377 107.1621 111.1001 111.2093 111.009 107.4615 115.5239 110.2296 110.4206 106.0874 105.8393 108.4053 107.6081 110.9941 110.9286 108.524 108.9581 109.7506 108.7666 108.616 108.5599 110.2884 110.2578 110.3005 109.4722 108.1491 108.4225 109.6318 110.5342 110.5813 108.7013 109.4519 108.3976 110.3645 110.2187 109.6694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 4 4 4 9 20 9 10 21 10 14 14 14 -1 -1 -2 182.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 195.1774 196.7502 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 21 21 21 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 3 4 5 8 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 22 22 22 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 179.3714 0.043 0.0266 179.4797 -0.0926 -143.3967 120.8119 -179.425 37.271 -58.5205 179.9792 0.1026 -18.8421 161.2812 58.201 -121.6756 -134.5813 -12.6563 85.6541 -152.4208 -24.7934 97.1317 -16.6886 95.7415 -164.7362 -0.0842 -179.4844 -179.9477 0.6521 -172.5092 65.2005 -53.1271 71.8657 -50.4246 -168.7522 -57.7937 -178.856 59.6 67.7544 -53.3079 -174.8519 -176.9104 62.0272 -59.5167 179.8278 59.4038 -59.4091 -69.6131 170.0275 52.9121 177.6437 -62.143 57.6098 -64.5283 55.685 175.4378 55.0635 175.2768 -64.9704 -179.5751 -60.9675 61.3274 57.979 176.5867 -61.1184 -57.0702 61.5374 -176.1676 -59.5631 -179.6217 60.4257 -179.746 60.1954 -59.7572 60.7867 -59.2719 -179.2245 67.3394 -173.2599 -53.3188 -174.6071 -55.2064 64.7347 -55.6374 63.7633 -176.2956 55.0447 -65.5646 174.8538 -63.2377 176.1531 56.5714 178.0602 57.4509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 720 A 640 A 640 1008 720 64 64 1181.0877090257 40 40 40 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.338203 0.000000 2.126042 1.083779 0.000000 2.272596 1.345855 2.127549 0.000000 2.240406 2.127001 3.170323 1.370222 0.000000 3.296801 3.163474 4.164032 2.144424 1.081843 0.000000 1.369402 2.119346 3.165533 2.233816 1.376530 2.228237 0.000000 2.144212 3.155655 4.160427 3.289043 2.222841 2.748078 1.081724 0.000000 4.411727 3.419482 3.853725 2.201206 2.836081 2.749750 4.109078 5.020069 0.000000 5.385208 4.432667 4.852972 3.197270 3.652978 3.320988 4.970691 5.804684 1.018123 0.000000 6.123367 5.177701 5.601025 3.888892 4.257772 3.767441 5.627461 6.420411 2.037503 1.456439 0.000000 5.900941 4.835114 5.062914 3.746424 4.419122 4.228536 5.666106 6.554974 1.622675 1.013996 2.029031 0.000000 7.505601 6.611389 7.053050 5.303443 5.523859 4.865921 6.898709 7.599627 3.313470 2.429553 1.507410 2.720014 0.000000 6.359631 5.287239 5.533088 4.117042 4.736582 4.428810 6.053791 6.928985 2.483421 2.153628 1.099285 2.389039 2.129006 0.000000 5.755349 4.971002 5.543529 3.657443 3.757187 3.137979 5.105751 5.805915 2.325874 2.081728 1.093107 2.916840 2.131657 1.753780 0.000000 8.005265 7.018363 7.341400 5.771894 6.154926 5.599558 7.517436 8.277775 3.625192 2.662802 2.143901 2.532492 1.098389 2.509841 3.044018 0.000000 8.353317 7.472255 7.900906 6.176330 6.364747 5.673420 7.724090 8.391713 4.402314 3.661809 2.375418 3.977937 1.420713 2.556668 2.632126 2.081060 0.000000 7.571207 6.821009 7.387674 5.489338 5.470108 4.674520 6.811155 7.395167 3.575513 2.678019 2.144073 3.119594 1.096831 3.042954 2.460287 1.765035 2.084020 0.000000 9.219841 8.356062 8.794739 7.046496 7.185234 6.438883 8.546136 9.175390 5.190172 4.361272 3.211314 4.594050 1.945953 3.447222 3.506877 2.317820 0.962488 2.321979 0.000000 3.657709 2.666009 3.004114 1.833325 2.665416 2.990298 3.626428 4.588163 2.431200 3.224788 3.227101 3.765610 4.724584 3.048910 2.921678 5.275454 5.246138 5.199750 6.192828 0.000000 4.405374 3.479893 3.690933 2.798932 3.513239 3.742171 4.396413 5.292236 3.208111 3.846303 3.496833 4.348912 4.922592 3.081709 3.134721 5.511025 5.183819 5.515668 6.146268 0.989245 0.000000 4.187791 3.441565 3.480727 3.289039 3.981731 4.464903 4.460378 5.299242 4.352957 5.119278 4.897554 5.578638 6.331515 4.459881 4.494901 6.905047 6.553423 6.902336 7.514949 1.936695 1.409221 0.000000 3.661957 3.409754 3.768820 3.389887 3.582218 4.073395 3.737736 4.351398 4.889069 5.700625 5.542787 6.340398 6.948381 5.358406 4.897638 7.665510 7.184229 7.324519 8.128790 2.599113 2.380429 1.516676 0.000000 5.242272 4.510618 4.450372 4.348311 5.025316 5.420421 5.514810 6.307426 5.176490 5.839168 5.406527 6.248007 6.748480 4.808543 5.021182 7.313867 6.764976 7.415072 7.709676 2.824580 2.020984 1.091285 2.165358 0.000000 3.893939 3.031374 2.757929 3.217403 4.152824 4.831538 4.486286 5.401511 4.454960 5.306966 5.329961 5.621600 6.806678 4.866245 5.097226 7.249254 7.178632 7.396680 8.136839 2.261170 2.073162 1.095639 2.166157 1.763200 0.000000 4.074806 4.120280 4.305621 4.510981 4.667935 5.295470 4.415108 4.852530 6.255146 7.122529 7.037452 7.716310 8.455454 6.813584 6.408430 9.151908 8.675740 8.828975 9.620569 3.983211 3.762490 2.561546 1.511731 2.875859 2.804833 0.000000 4.448810 4.271294 4.750546 4.001963 3.951774 4.178247 4.228884 4.696082 5.217817 5.903827 5.522697 6.636150 6.810951 5.381099 4.730207 7.634366 6.874598 7.147971 7.789321 3.039747 2.658010 2.151816 1.089574 2.478619 3.066346 2.094125 0.000000 2.684722 2.604449 3.205447 2.614991 2.608724 3.216788 2.647673 3.286654 4.380050 5.251546 5.322330 5.938185 6.740410 5.328061 4.674282 7.451961 7.161771 6.989226 8.090340 2.423580 2.626108 2.155154 1.090823 3.067107 2.539856 2.091745 1.768501 0.000000 4.252975 4.712571 5.130012 5.098293 4.855617 5.397226 4.332151 4.427677 6.947665 7.798286 7.747083 8.505842 9.101767 7.698022 6.982624 9.890879 9.331244 9.319524 10.242673 4.891883 4.799640 3.826864 2.425230 4.209665 4.163622 1.493474 2.583448 2.572295 0.000000 3.632520 3.691313 3.590966 4.485215 4.868136 5.717932 4.412876 4.934461 6.415816 7.371294 7.533389 7.833093 9.018724 7.287404 7.065308 9.588521 9.410870 9.412996 10.368338 4.316145 4.293931 3.042726 2.476941 3.497038 2.704186 1.493886 3.387263 2.673746 2.424829 0.000000 5.525772 5.426269 5.466616 5.725886 5.985752 6.516908 5.867808 6.308853 7.231075 8.025776 7.732239 8.574807 9.093846 7.344823 7.117442 9.787817 9.112907 9.577186 10.047493 4.826612 4.324110 3.043197 2.473375 2.785452 3.379611 1.490730 2.670398 3.382386 2.428854 2.441123 0.000000 4.936821 5.334932 5.852063 5.475055 5.098113 5.435475 4.751648 4.775706 7.113764 7.874374 7.654267 8.651435 8.916615 7.631531 6.792909 9.782777 9.013094 9.105710 9.893073 5.075081 4.875371 4.066546 2.631248 4.325337 4.646811 2.110446 2.315395 2.903080 1.086171 3.368751 2.654428 0.000000 4.924992 5.473797 5.777798 6.020706 5.818180 6.416269 5.153853 5.167881 7.944605 8.821531 8.798664 9.496795 10.168552 8.712342 8.054935 10.940923 10.388991 10.399985 11.304529 5.863259 5.747969 4.649234 3.373485 4.920605 4.853891 2.108506 3.577057 3.571017 1.086139 2.640995 2.639600 1.782582 0.000000 3.427695 4.114724 4.672001 4.557729 4.149586 4.745670 3.425809 3.409891 6.523094 7.398240 7.513946 8.125896 8.867424 7.594906 6.760501 9.643156 9.240395 8.988284 10.138747 4.730231 4.857245 4.064339 2.635728 4.683814 4.307320 2.108257 2.926414 2.307732 1.086766 2.636739 3.369483 1.782765 1.783202 0.000000 4.072561 3.788162 3.417029 4.551989 5.212262 6.067420 4.962393 5.642650 6.289319 7.225706 7.366729 7.570030 8.858931 6.984477 7.026913 9.338377 9.236240 9.362561 10.198205 4.164865 4.056060 2.754695 2.769940 3.072712 2.143901 2.118907 3.739730 3.131635 3.371297 1.085069 2.638431 4.198848 3.608111 3.651968 0.000000 4.356986 4.609257 4.477257 5.495126 5.787454 6.644381 5.164086 5.533590 7.479152 8.441963 8.610948 8.904333 10.091912 8.365509 8.117173 10.672810 10.462041 10.470219 11.418599 5.398776 5.350532 4.059150 3.403858 4.373930 3.727171 2.103001 4.177705 3.615223 2.592993 1.086265 2.685222 3.595780 2.339223 2.909630 1.774642 0.000000 2.605020 2.850411 2.865317 3.805540 4.118160 5.057501 3.502800 4.034984 5.889780 6.880966 7.224038 7.353188 8.711849 7.107953 6.778257 9.261998 9.249628 9.016993 10.194135 4.067207 4.293996 3.282020 2.641707 4.007139 2.870907 2.107967 3.615708 2.377559 2.677668 1.088256 3.377659 3.656926 3.040063 2.425539 1.786077 1.787567 0.000000 6.053948 5.954212 6.128576 6.038186 6.162154 6.525184 6.169009 6.547440 7.358979 8.066533 7.604584 8.685123 8.873605 7.239115 6.898371 9.642673 8.752011 9.335874 9.656189 4.980968 4.374698 3.309880 2.654696 2.926365 3.933861 2.107300 2.390695 3.622224 2.673373 3.379477 1.086278 2.436254 3.018379 3.659311 3.629369 3.672776 4.191873 0.000000 5.779349 5.445597 5.306070 5.734250 6.227710 6.788099 6.249766 6.838202 7.078095 7.853366 7.539773 8.294783 8.907365 7.017878 7.052428 9.512332 8.913137 9.497460 9.852880 4.658305 4.064243 2.735658 2.750901 2.233503 2.920420 2.115930 3.103827 3.726388 3.374728 2.651568 1.085124 3.661332 3.616044 4.196541 2.383760 3.021769 3.630020 1.782661 0.000000 6.042594 6.098206 6.091809 6.556395 6.768888 7.357453 6.469936 6.809296 8.194859 9.024074 8.787537 9.566501 10.161203 8.413648 8.166347 10.853207 10.194291 10.623290 11.127745 5.816682 5.371821 4.053205 3.404214 3.813964 4.235999 2.103380 3.623886 4.176741 2.613412 2.674380 1.086204 2.951728 2.354925 3.607438 2.981370 2.458638 3.673080 1.781968 1.775047 0.000000 C10H24N4O2 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 0 208.13259999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;1;4;10;26;17;21;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:40nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4866,2.7094,-.1534;-.6772,2.0618,-.9998;-.9252,1.917,-2.0448;.4639,1.5863,-.4677;.3769,1.9683,.8453;1.1571,1.7315,1.5564;-.8058,2.6472,1.0331;-1.198,3.0959,1.9358;2.6135,1.1786,-.7094;3.608,1.0137,-.5665;3.8153,-.3538,-.1105;4.0436,1.1307,-1.4746;5.2571,-.5569,.2797;3.5428,-1.1201,-.85;3.1809,-.5312,.7618;5.9082,-.3276,-.5747;5.4243,-1.9061,.6923;5.5263,.1382,1.0844;6.347,-2.0289,.9371;.634,-.2312,-.6382;.4683,-1.2063,-.657;-.9098,-1.3705,-.9015;-1.6818,-.9163,.3225;-1.077,-2.4299,-1.103;-1.2216,-.8132,-1.7917;-3.1875,-.9763,.2021;-1.4227,-1.5338,1.1819;-1.4432,.1214,.5595;-3.7636,-.485,1.4895;-3.6719,-.0942,-.9019;-3.6477,-2.3748,-.0319;-3.4102,-1.1212,2.2958;-4.8469,-.5276,1.4233;-3.4355,.539,1.6468;-3.3405,-.4927,-1.8552;-4.7576,-.0781,-.8706;-3.2698,.9049,-.7453;-3.2579,-3.007,.7609;-3.2896,-2.7163,-.9976;-4.7338,-2.3849,-.0202; 0.6825267 0.2165237 0.1814667 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 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= 709 709 709 709 709 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -765.109632627080 -765.109632627 1 7.618449997889e+02 -4.146946678987e+03 1.438903556590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762885562 LenY= 14762366442 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 12180 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.69D-14 1.00D-09 XBig12= 1.53D+02 4.70D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.69D-14 1.00D-09 XBig12= 4.18D+01 1.62D+00. 120 vectors produced by pass 2 Test12= 3.69D-14 1.00D-09 XBig12= 5.76D-01 8.17D-02. 120 vectors produced by pass 3 Test12= 3.69D-14 1.00D-09 XBig12= 5.06D-03 8.02D-03. 120 vectors produced by pass 4 Test12= 3.69D-14 1.00D-09 XBig12= 2.32D-05 3.99D-04. 114 vectors produced by pass 5 Test12= 3.69D-14 1.00D-09 XBig12= 7.52D-08 1.67D-05. 48 vectors produced by pass 6 Test12= 3.69D-14 1.00D-09 XBig12= 1.43D-10 8.29D-07. 3 vectors produced by pass 7 Test12= 3.69D-14 1.00D-09 XBig12= 2.29D-13 4.82D-08. 3 vectors produced by pass 8 Test12= 3.69D-14 1.00D-09 XBig12= 4.26D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 768 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.965 -10.780 212.349 3.312 6.736 218.835 263.562 -18.905 237.078 5.056 8.967 255.718 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT28796.400S Tue Jun 3 15:00:49 2025 -18.96030 -18.95531 -14.30546 -14.13901 -14.13188 -14.12718 -10.09720 -10.09429 -10.09254 -10.09182 -10.08920 -10.08097 -10.05704 -10.05054 -10.02906 -10.02816 -0.99112 -0.98969 -0.98056 -0.91932 -0.83774 -0.77488 -0.73079 -0.70774 -0.70579 -0.67754 -0.65726 -0.62807 -0.57258 -0.55389 -0.50816 -0.50101 -0.49253 -0.48889 -0.48047 -0.47480 -0.46215 -0.44743 -0.43386 -0.41880 -0.41011 -0.40199 -0.38769 -0.37800 -0.37483 -0.37077 -0.36398 -0.36298 -0.36103 -0.35576 -0.35330 -0.34692 -0.34052 -0.32874 -0.32210 -0.29920 -0.29518 -0.24854 -0.24158 -0.23533 -0.21816 -0.21296 -0.20396 -0.17888 0.02641 0.03614 0.04691 0.04771 0.05800 0.06026 0.06824 0.07142 0.07664 0.07849 0.08423 0.08766 0.09113 0.10758 0.11062 0.11087 0.11686 0.12141 0.12576 0.13071 0.13723 0.13737 0.14466 0.14901 0.15106 0.15320 0.15793 0.16063 0.17607 0.17744 0.18348 0.19057 0.19444 0.19612 0.20251 0.21110 0.21802 0.22342 0.23058 0.23749 0.24087 0.25275 0.25461 0.26584 0.26995 0.27168 0.28077 0.28430 0.28757 0.29870 0.30016 0.30697 0.30922 0.32410 0.32967 0.33909 0.34044 0.34703 0.34999 0.35733 0.35964 0.36572 0.36845 0.37224 0.38062 0.38854 0.39151 0.39253 0.39814 0.40167 0.40800 0.41179 0.41562 0.41716 0.42294 0.42474 0.42585 0.42887 0.42997 0.43573 0.44028 0.44325 0.44448 0.45240 0.46098 0.46312 0.46826 0.47067 0.47469 0.47774 0.48490 0.49370 0.50073 0.50569 0.50909 0.52038 0.52384 0.52799 0.53746 0.54448 0.55486 0.56198 0.57138 0.57629 0.58603 0.59587 0.60219 0.60889 0.61431 0.62196 0.63179 0.63521 0.64643 0.65152 0.66443 0.67067 0.67783 0.68536 0.70256 0.71016 0.71062 0.72800 0.74407 0.75307 0.76400 0.77640 0.78157 0.78465 0.79812 0.80479 0.81635 0.82201 0.83001 0.83984 0.85090 0.85620 0.85957 0.87170 0.87975 0.88597 0.89858 0.90284 0.90659 0.91900 0.95141 0.96118 0.97231 0.97517 0.98395 0.98839 0.99521 1.00569 1.01448 1.02257 1.03910 1.05106 1.05656 1.06101 1.07544 1.08696 1.11436 1.12205 1.12949 1.14109 1.14891 1.16487 1.17253 1.18062 1.19713 1.20473 1.20732 1.21918 1.22844 1.23940 1.25155 1.26790 1.28125 1.31361 1.32922 1.33901 1.36694 1.37498 1.38118 1.39389 1.39753 1.40004 1.41231 1.42457 1.42774 1.44882 1.45623 1.46274 1.46536 1.47285 1.48665 1.49441 1.50130 1.51033 1.51584 1.51730 1.53271 1.54060 1.54356 1.55194 1.55627 1.55830 1.56004 1.56327 1.57326 1.58545 1.58957 1.59645 1.59668 1.60023 1.62006 1.62546 1.63649 1.64441 1.65518 1.67025 1.67397 1.68841 1.69932 1.70188 1.71808 1.73850 1.74962 1.75768 1.77280 1.78763 1.79448 1.80048 1.81951 1.82930 1.83423 1.84218 1.84706 1.85019 1.85099 1.86829 1.88126 1.89474 1.90665 1.91102 1.91784 1.92222 1.93167 1.95082 1.95784 1.96478 1.97684 1.97764 1.98504 1.99336 2.01420 2.03379 2.04181 2.04617 2.06725 2.09417 2.09734 2.10291 2.10477 2.11294 2.12219 2.12944 2.14648 2.15865 2.16138 2.19448 2.20984 2.21045 2.23393 2.23757 2.26314 2.26746 2.26973 2.27418 2.27957 2.28950 2.29832 2.29951 2.31851 2.32133 2.33239 2.34113 2.36122 2.36481 2.38189 2.39094 2.39401 2.41040 2.41641 2.42663 2.43474 2.43690 2.44774 2.45082 2.46344 2.46862 2.47793 2.49632 2.50329 2.50590 2.51285 2.51806 2.53327 2.53849 2.54701 2.55507 2.55609 2.57584 2.57954 2.59282 2.59956 2.61344 2.62886 2.62939 2.64249 2.64621 2.65323 2.66162 2.66456 2.67575 2.68386 2.68820 2.70589 2.71235 2.71332 2.74420 2.76068 2.76268 2.77209 2.78048 2.79107 2.80104 2.80707 2.81328 2.82640 2.84013 2.84910 2.86103 2.87428 2.88281 2.89003 2.89680 2.90521 2.91419 2.91940 2.92701 2.94599 2.95164 2.95725 2.96470 2.97367 2.98035 2.98472 3.00867 3.01674 3.01979 3.04409 3.05298 3.06846 3.07754 3.08770 3.09096 3.09426 3.10727 3.11953 3.13037 3.13797 3.14619 3.14814 3.17248 3.18520 3.19038 3.19390 3.19545 3.21258 3.21870 3.22098 3.22929 3.24702 3.25865 3.27150 3.27891 3.28682 3.29004 3.29867 3.32141 3.34118 3.35640 3.35754 3.37240 3.37803 3.37916 3.39614 3.40394 3.41083 3.41913 3.43576 3.43711 3.43883 3.45022 3.46921 3.47939 3.48158 3.48993 3.49996 3.50369 3.50857 3.51177 3.52078 3.52832 3.54796 3.55640 3.56577 3.57534 3.58216 3.58843 3.59171 3.59893 3.61188 3.62758 3.63216 3.66280 3.67162 3.68023 3.68740 3.71195 3.73462 3.73609 3.74094 3.77723 3.78618 3.79639 3.82045 3.83823 3.84780 3.87577 3.89051 3.89748 3.89991 3.92466 3.93831 3.95537 3.96051 3.98962 3.99244 4.00887 4.01441 4.03208 4.07311 4.09591 4.11332 4.12743 4.13602 4.16372 4.18583 4.19056 4.21863 4.22073 4.24577 4.25112 4.26949 4.28812 4.31246 4.32096 4.34295 4.35172 4.35945 4.37816 4.38176 4.41309 4.42854 4.45136 4.48142 4.48963 4.49462 4.51665 4.53613 4.56255 4.58364 4.63391 4.63772 4.67284 4.67979 4.71029 4.76142 4.79410 4.80594 4.86477 4.87621 4.90657 4.93685 4.94089 4.95653 4.98404 4.99843 5.02064 5.10291 5.19145 5.21574 5.22556 5.24513 5.26214 5.30017 5.31196 5.32516 5.33661 5.34620 5.35982 5.36947 5.38155 5.39352 5.39701 5.39925 5.40387 5.41202 5.42269 5.43520 5.44622 5.48600 5.49459 5.50175 5.53499 5.55118 5.58087 5.59617 5.59895 5.63955 5.65652 5.68821 5.72952 5.77348 5.80412 5.81712 5.85426 5.89387 5.92467 5.92783 5.96317 5.97172 6.04444 6.04818 6.08685 6.11349 6.21508 6.40131 6.49455 6.57796 6.61106 6.83552 6.86656 6.87370 6.96569 7.11667 7.21519 7.31002 7.41710 22.47739 22.49577 22.53362 22.56059 22.59124 22.60383 22.63969 22.65600 22.94206 22.99817 32.15059 32.41705 32.53884 32.72285 43.95364 44.15401 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 N C H N C H C H H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H -0.700804 0.298527 0.091470 -0.702328 -0.028646 0.090893 -0.007698 0.084065 0.225505 -0.621510 0.151087 0.196099 0.184766 0.023421 0.036962 0.025952 -0.638261 0.024205 0.369905 0.352796 -0.647044 0.120410 -0.107256 0.074429 0.091974 0.148003 0.115034 0.100833 -0.134570 -0.198841 -0.165977 0.126532 0.121651 0.127065 0.134716 0.126286 0.125909 0.128829 0.131142 0.124466 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 21 22 23 26 29 30 31 N C N C C N C C O O C C N C C C -0.700804 0.389997 -0.702328 0.062247 0.076367 -0.199906 0.211470 0.234923 -0.268356 -0.294248 0.286813 0.108612 0.148003 0.240678 0.188071 0.218461 0.00000 -5.24168186e+00 -4.39749184e+00 3.41763418e-01 2.31965107e+02 -1.07802313e+01 2.12349372e+02 3.31188414e+00 6.73624924e+00 2.18835206e+02 -22.1853 -9.9180 -6.8964 -0.0008 -0.0002 0.0011 11.4175 20.2861 25.3969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6007 19.6049 23.0663 33.7596 46.8859 59.8504 71.2166 80.6381 87.5826 104.4843 109.1936 138.8931 152.3094 155.1286 185.7722 222.9724 246.4932 282.7453 285.9922 298.1926 303.9231 347.0854 363.1020 372.5840 375.2720 445.1196 456.9686 492.3298 527.1231 668.0686 704.1452 742.7876 770.7382 774.2277 798.3818 815.1679 828.8712 832.4028 910.3904 913.9038 921.2136 936.3778 956.9775 974.3056 987.3462 1058.3994 1066.9772 1078.3782 1079.8469 1093.8844 1103.2055 1108.4147 1116.8542 1125.8384 1148.5016 1158.6557 1181.1132 1204.9264 1215.1581 1241.9147 1247.0212 1254.9123 1271.2977 1287.1482 1302.1459 1310.1017 1325.6431 1332.9550 1363.4710 1371.1194 1407.3614 1431.0839 1435.2374 1439.3514 1461.1847 1463.3358 1466.8784 1468.7419 1474.4818 1475.2223 1478.3468 1485.3851 1487.5354 1487.7924 1498.1521 1499.5512 1505.0070 1506.3204 1527.2632 1656.9840 2982.6059 2989.6921 3029.0615 3036.2756 3075.3930 3079.4022 3081.0934 3084.3526 3088.6624 3103.2015 3155.4659 3181.2931 3188.8370 3194.4530 3198.9819 3202.2628 3202.7308 3206.9690 3207.8889 3218.0395 3267.6222 3417.9955 3533.2100 3813.8861 3.9868 3.5628 4.0760 3.8537 5.6185 3.6037 4.3277 4.8966 2.3980 3.3562 5.0863 3.1345 2.0668 2.8207 3.2654 3.8165 1.2332 1.0550 1.1111 2.2542 1.0995 3.5914 2.2872 2.3985 1.2049 2.2446 2.7067 4.5984 2.7308 3.7426 3.5939 1.0617 1.2317 3.5626 1.1683 1.0969 1.3499 1.3957 3.1266 1.2712 5.8605 5.3202 2.5900 2.6576 2.1119 6.1139 1.7202 1.2702 1.6652 2.6540 1.6809 1.3853 4.6311 1.3953 1.3884 1.5294 7.6828 1.2504 1.2590 1.1894 1.6095 1.8314 6.7213 1.9614 1.5020 1.2535 2.5776 1.1703 1.2432 1.2373 1.3105 1.2035 1.1453 1.2000 1.1018 1.0837 1.0542 1.0593 1.5810 1.1743 1.5665 2.4125 1.1507 1.3400 1.1625 1.1160 1.0861 1.1427 1.0852 1.0858 1.0689 1.0576 1.0629 1.1029 1.0335 1.0953 1.0379 1.0527 1.0342 1.0989 1.1088 1.0917 1.1079 1.0863 1.1083 1.1083 1.1079 1.1077 1.1080 1.1040 1.0719 1.0587 1.0857 1.0666 0.0001 0.0008 0.0013 0.0026 0.0073 0.0076 0.0129 0.0188 0.0108 0.0216 0.0357 0.0356 0.0282 0.0400 0.0664 0.1118 0.0441 0.0497 0.0535 0.1181 0.0598 0.2549 0.1777 0.1962 0.1000 0.2620 0.3330 0.6567 0.4471 0.9842 1.0499 0.3451 0.4311 1.2582 0.4387 0.4295 0.5464 0.5698 1.5268 0.6255 2.9302 2.7484 1.3975 1.4864 1.2130 4.0352 1.1538 0.8703 1.1441 1.8711 1.2053 1.0028 3.4035 1.0420 1.0790 1.2097 6.3147 1.0696 1.0953 1.0808 1.4747 1.6993 6.4003 1.9146 1.5005 1.2677 2.6689 1.2251 1.3618 1.3705 1.5293 1.4522 1.3899 1.4647 1.3859 1.3672 1.3364 1.3464 2.0252 1.5057 2.0171 3.1361 1.5002 1.7476 1.5373 1.4786 1.4494 1.5276 1.4913 1.7565 5.6024 5.5697 5.7458 5.9905 5.7593 6.1196 5.8051 5.9005 5.8129 6.2349 6.5045 6.5094 6.6376 6.5314 6.6825 6.6962 6.6955 6.7123 6.7178 6.7358 6.7434 7.2876 7.9854 9.1405 5.6071 10.0199 5.2082 0.6863 1.3871 7.2670 11.0071 0.2171 7.0212 0.4810 14.6435 25.4069 3.5481 15.9262 14.4332 6.4780 1.0031 0.3994 185.3644 12.5372 1.0407 3.8236 1.2723 0.1755 99.6503 0.5047 0.9484 4.5513 0.6182 2.5029 45.9928 159.8396 86.7558 7.6876 9.3923 14.0150 10.6170 30.6763 66.9729 211.4566 22.8496 11.4402 20.1698 35.1379 6.6876 219.3731 16.0413 4.6711 5.7724 0.4465 75.9805 2.4537 171.1833 32.1443 9.5360 1.9492 12.1392 17.7473 8.6675 34.0333 15.3424 0.4013 12.1629 1.2571 9.5846 8.2448 3.4834 4.8657 5.4726 5.6684 10.4664 2.7348 3.5330 3.1032 2.4769 2.6262 13.0840 5.7936 7.0580 26.3685 111.1217 10.3570 41.2048 23.0661 38.2106 46.7270 1.6928 15.9756 7.3011 30.2539 116.1765 110.4459 73.9102 73.1390 26.5717 84.9843 8.2018 22.6293 10.4589 75.9899 6.1841 40.9275 3.4187 12.1778 1.6800 0.6624 4.6297 4.4427 5.8190 66.6595 1271.5873 304.1620 58.1557 72.9504 -0.04 0.04 0.01 -0.07 0.05 -0.02 -0.12 0.05 -0.01 -0.04 0.07 -0.07 0.01 0.07 -0.07 0.05 0.09 -0.11 0.01 0.05 -0.02 0.05 0.05 -0.00 -0.04 -0.12 -0.08 -0.04 -0.12 -0.09 -0.04 -0.08 0.03 -0.06 -0.21 -0.11 -0.04 -0.04 0.05 -0.04 -0.15 0.10 -0.04 -0.01 0.05 -0.04 -0.12 0.03 -0.04 -0.00 0.17 -0.04 0.03 -0.01 -0.03 0.02 0.17 -0.02 0.09 -0.12 0.02 0.08 -0.13 0.01 0.03 -0.06 0.05 -0.00 -0.02 0.04 0.02 -0.06 -0.05 0.02 -0.05 0.05 -0.03 0.04 0.10 -0.02 -0.05 0.05 -0.01 -0.01 0.09 -0.17 0.11 -0.02 0.08 0.15 0.07 -0.01 -0.09 0.12 -0.27 0.03 0.09 -0.16 0.14 0.10 -0.19 0.22 -0.02 0.20 0.09 -0.02 0.03 0.18 -0.05 0.08 0.25 0.14 -0.09 -0.19 0.02 0.11 -0.16 0.07 -0.04 -0.02 -0.05 0.03 0.02 -0.03 0.05 0.03 -0.02 0.04 0.03 -0.02 0.10 0.04 -0.03 0.10 0.04 -0.02 0.13 0.04 -0.05 0.07 0.03 -0.07 0.06 0.02 -0.04 -0.03 0.01 -0.04 -0.07 -0.07 -0.07 -0.04 0.04 -0.12 -0.19 -0.13 -0.03 -0.10 -0.14 -0.23 -0.10 0.16 0.04 0.10 0.15 -0.13 -0.23 -0.26 -0.06 -0.07 -0.03 0.14 -0.04 -0.25 -0.04 -0.10 -0.12 0.05 0.10 0.11 0.09 0.09 0.14 0.10 0.03 0.09 0.03 0.04 0.04 0.15 0.02 0.11 0.12 -0.00 0.06 0.04 -0.03 -0.04 0.01 0.07 0.07 -0.02 0.05 0.02 -0.05 -0.00 -0.08 0.06 -0.09 -0.09 0.11 -0.06 -0.01 -0.06 0.05 -0.04 -0.04 -0.07 -0.13 -0.11 0.02 -0.11 0.12 -0.12 -0.06 0.06 -0.13 -0.15 0.01 -0.07 -0.11 0.09 -0.01 0.04 0.18 -0.08 0.03 0.11 -0.10 -0.07 0.03 0.01 0.03 -0.00 -0.03 0.03 -0.03 -0.05 0.04 -0.01 -0.05 0.02 0.03 -0.02 0.01 0.04 -0.02 0.00 0.06 0.02 0.02 0.09 0.06 0.02 -0.04 -0.14 -0.09 -0.02 -0.10 -0.16 0.06 -0.04 -0.02 -0.09 -0.18 -0.20 0.09 0.07 -0.07 0.06 -0.13 0.07 0.11 0.03 0.03 0.04 0.01 -0.13 0.17 0.12 0.07 0.10 0.17 -0.16 0.19 0.19 0.02 -0.03 -0.04 0.11 -0.03 -0.04 0.15 -0.02 -0.04 0.09 -0.08 -0.02 0.05 -0.02 -0.04 0.10 0.02 -0.05 0.07 -0.07 0.02 -0.03 -0.14 -0.03 0.06 -0.06 -0.03 0.06 -0.14 -0.07 -0.03 0.01 0.11 0.01 -0.08 0.04 -0.16 -0.21 -0.15 -0.06 -0.13 -0.03 -0.10 -0.11 -0.09 0.07 0.08 0.19 -0.00 0.01 0.10 -0.08 -0.01 0.10 0.12 -0.13 -0.03 -0.20 -0.05 0.11 -0.18 -0.09 0.06 -0.21 -0.03 -0.01 0.12 -0.04 0.06 0.06 -0.06 0.13 0.05 -0.02 0.04 0.00 -0.00 -0.05 0.03 0.01 -0.09 -0.00 -0.01 -0.08 0.10 0.00 -0.15 0.14 -0.06 -0.18 -0.06 -0.04 -0.14 -0.10 0.04 -0.09 -0.00 -0.09 -0.18 -0.12 0.05 0.03 0.02 0.09 -0.16 0.05 0.04 -0.07 0.01 0.04 0.01 0.01 0.14 0.06 0.11 -0.00 0.10 -0.03 0.15 0.14 0.10 -0.03 0.04 -0.09 -0.03 0.04 -0.11 -0.03 0.05 -0.09 -0.00 0.03 -0.07 -0.04 0.06 -0.12 -0.04 0.08 -0.07 -0.01 0.01 -0.02 0.03 0.03 -0.08 -0.01 0.03 -0.07 0.03 0.15 -0.06 -0.04 -0.11 -0.10 -0.01 -0.01 0.15 0.09 0.26 0.01 0.03 0.11 -0.01 0.01 0.18 -0.19 -0.11 -0.24 -0.07 -0.04 -0.08 -0.04 -0.01 -0.10 -0.24 -0.00 0.08 0.22 -0.01 -0.13 0.19 -0.01 -0.01 0.15 -0.06 0.07 -0.04 -0.10 0.07 -0.07 -0.13 0.07 -0.06 -0.08 0.06 -0.10 -0.04 0.06 -0.10 -0.02 0.05 -0.12 -0.03 0.07 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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 -765.1096326 3.276E-9 3.572E-6 0.355562 0.376681 -764.7329516 -764.7320074 -764.8091674 23.2910445,-14.4777341,-8.8133105,24.4406519,-0.9749559,-12.6494244 C01 [X(C10H24N4O2)] -6.4230153 -0.6269503 2.2982109 -0.5258403 -0.1695889 -0.0129811 -0.2080072 -1.0331769 -0.1061018 0.0638969 -0.0212144 -0.4929898 -0.0534198 0.2795769 0.1429495 0.255207 0.5863782 0.1407437 0.1833194 0.0402821 0.1847568 0.1622979 -0.0318385 -0.054989 -0.0271801 0.0323954 0.0835655 -0.067257 0.092773 -0.1391793 -0.7217739 -0.2844943 -0.0553308 -0.165209 -0.9920115 -0.347059 -0.0939784 -0.4073134 -0.6930676 -0.2225958 0.2089392 0.2118053 0.1551491 0.0435123 0.0125896 0.2030106 0.2188958 0.16519 0.201165 -0.0745965 -0.020487 -0.0750053 -0.0763217 0.1433822 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