Gaussian 16 GINC-SGE73 SINDYJUL Title Card Required ES64L-G16RevC.01 26-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 87 87 620 (5D, 7F) 6-311+G(d) 120 120 C1[X(C24H16N2)] C1[X(C24H16N2)] RM062X 6-311+G(d) FOpt #p m062x 6-311+g(d) opt freq 316.2701999999999 0 1 AuxInfo=1/0/N:26,35,20,3,28,33,18,2,23,6,14,11,25,8,13,22,5,17,9,30,32,16,10,31,40,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HNHHNHH/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s5;s37;s37;s22;s40;s40;/rC:-4.0581,-2.572,-.0092;-4.4558,-1.5626,-.008;-5.9029,-1.374,-.0074;-6.566,-2.2334,-.0158;-6.4197,-.1389,-.0031;-5.5112,1.0019,-.0046;-5.9176,2.0099,-.011;-4.1746,.8117,-.0058;-3.6303,-.5124,-.0066;-2.1502,-.5561,-.0045;-1.3126,-1.7655,-.0027;-1.6278,-2.7992,-.0032;-.0668,-1.2755,-.0007;1.3674,-1.6562,.0021;1.7125,-2.6827,.0034;2.1414,-.5694,.0031;3.6032,-.4576,.0051;4.3815,-1.5388,.007;3.946,-2.532,.0103;5.8391,-1.3965,.0124;6.4781,-2.2741,.0304;6.4047,-.1882,.0048;5.5526,1.0016,.0009;6.0002,1.9919,-.0006;4.2153,.8645,.0056;3.3335,2.024,.0042;3.8016,3.0032,.0052;1.992,1.9208,.0021;1.3805,2.8164,.0011;1.333,.6292,.0015;.0637,.1943,-.0008;-1.3831,.5398,-.0033;-1.9337,1.8854,-.0041;-1.3173,2.7774,-.0044;-3.2779,1.9785,-.0056;-3.7534,2.9547,-.0071;-7.7995,.0499,-.0572;-8.1269,.9385,.2918;-8.3524,-.717,.296;7.7979,-.1046,.0651;8.2883,-.8698,-.375;8.1806,.7865,-.2163; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Mol3_Prod_NH2_2/Dinaphtho_pentalene_Mol2_NH2_Prod.log chk=Dinaphtho_pentalene_Mol2_NH2_Prod nproc=32 mem=100gb #p m062x 6-311+g(d) opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=11,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 12 12 1 12 12 1 12 12 12 12 1 12 12 1 12 12 12 1 12 1 12 12 1 12 12 1 12 1 12 12 12 12 1 12 1 14 1 1 14 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1 0 0 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 1 0 0 1 0 0 1 0 1 0 0 0 0 1 0 1 2 1 1 2 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 5 5 6 6 8 8 9 10 10 11 11 13 13 14 14 16 16 17 17 18 18 20 20 22 22 23 23 25 26 26 28 28 30 31 32 33 33 35 37 37 40 40 2 3 9 4 5 6 37 7 8 9 35 10 11 32 12 13 14 31 15 16 17 30 18 25 19 20 21 22 23 40 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 41 42 1.085 1.4594 1.3357 1.0855 1.3388 1.4584 1.3937 1.0868 1.35 1.4317 1.4716 1.4807 1.4712 1.3377 1.0806 1.3387 1.4839 1.4756 1.0829 1.3342 1.4661 1.4458 1.3321 1.457 1.0845 1.4646 1.0858 1.3342 1.4634 1.3971 1.0867 1.3443 1.4567 1.0853 1.3455 1.0844 1.45 1.3417 1.4875 1.4539 1.0843 1.3475 1.0859 1.0093 1.0093 1.0098 1.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 4 3 3 6 5 5 7 6 6 9 2 2 8 9 9 11 10 10 12 11 11 14 13 13 15 14 14 17 16 16 18 17 17 19 18 18 21 20 20 23 22 22 24 17 17 23 25 25 27 26 26 29 16 16 28 13 13 30 10 10 31 32 32 34 8 8 33 5 5 38 22 22 41 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 40 40 40 3 9 9 4 5 5 6 37 37 7 8 8 9 35 35 8 10 10 11 32 32 12 13 13 14 31 31 15 16 16 17 30 30 18 25 25 19 20 20 21 22 22 23 40 40 24 25 25 23 26 26 27 28 28 29 30 30 28 31 31 30 32 32 31 33 33 34 35 35 33 36 36 38 39 39 41 42 42 118.9311 120.3239 120.745 120.2212 120.1302 119.6478 118.7626 120.4606 120.7143 119.5078 120.4309 120.0602 120.4483 119.4413 120.1104 119.4824 126.483 114.0346 126.3949 123.3042 110.3009 128.332 103.2325 128.4355 143.6579 116.5508 99.7913 123.4508 110.5904 125.9587 129.8324 110.5469 119.6207 121.3744 119.2194 119.4062 120.5768 120.1731 119.2493 120.481 120.658 118.8594 119.3081 118.4721 122.1484 120.0728 119.752 120.1745 120.6997 117.902 121.3975 117.2002 122.8549 119.945 119.9314 121.4307 118.6379 118.9723 105.0806 135.9471 113.9908 98.3531 147.6561 111.5627 122.7552 125.6821 123.103 116.2127 120.6843 123.583 116.4887 119.9284 115.2818 115.2097 111.732 114.8417 114.7507 111.299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 1 1 9 9 1 1 3 3 2 2 4 4 3 3 37 37 3 3 6 6 5 5 7 7 6 6 35 35 6 6 9 9 2 2 8 8 9 9 32 32 9 9 11 11 10 10 12 12 11 11 31 31 11 11 14 14 13 13 15 15 14 14 30 30 14 14 17 17 16 16 25 25 16 16 18 18 17 17 19 19 18 18 21 21 20 20 40 40 20 20 23 23 22 22 24 24 17 17 23 23 25 25 27 27 26 26 29 29 16 16 28 28 13 13 30 30 10 10 31 31 32 32 34 34 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 3 3 3 3 9 9 9 9 5 5 5 5 6 6 6 6 37 37 37 37 8 8 8 8 9 9 9 9 35 35 35 35 10 10 10 10 11 11 11 11 32 32 32 32 13 13 13 13 14 14 14 14 31 31 31 31 16 16 16 16 17 17 17 17 30 30 30 30 18 18 18 18 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 40 40 40 40 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 4 5 4 5 8 10 8 10 6 37 6 37 7 8 7 8 38 39 38 39 9 35 9 35 2 10 2 10 33 36 33 36 11 32 11 32 12 13 12 13 31 33 31 33 14 31 14 31 15 16 15 16 30 32 30 32 17 30 17 30 18 25 18 25 28 31 28 31 19 20 19 20 23 26 23 26 21 22 21 22 23 40 23 40 24 25 24 25 41 42 41 42 17 26 17 26 27 28 27 28 29 30 29 30 16 31 16 31 13 32 13 32 10 33 10 33 34 35 34 35 8 36 8 36 -0.4614 179.8651 179.5587 -0.1148 179.9606 -0.0991 -0.0598 179.8806 0.2491 177.3929 -179.4263 -2.2825 179.4062 -0.2219 2.2699 -177.3582 157.8794 25.4296 -25.033 -157.4829 0.0507 -179.9219 -179.5753 0.4521 0.0878 -179.8597 -179.9398 0.1127 179.8715 -0.1558 -0.1012 179.8715 -0.04 179.9936 179.9032 -0.0632 0.039 -179.9803 -179.9909 -0.0102 179.9815 -0.0093 0.0104 -179.9805 179.9792 0.0065 -0.0402 179.9872 -0.0034 -179.9865 179.9718 -0.0113 179.9874 -0.0009 0.0038 -179.9845 -179.9615 0.015 0.0559 -179.9677 -0.0447 179.9867 179.9807 0.0121 -179.9907 -0.0119 -0.0115 179.9673 -0.1884 -179.8441 179.7802 0.1244 -179.6809 0.0055 0.3499 -179.9637 178.9963 -0.5302 -0.664 179.8095 0.4489 177.4436 -179.0852 -2.0905 179.7153 0.0243 2.8357 -176.8554 31.7662 162.6244 -151.3291 -20.4709 -0.4281 179.8967 179.8812 0.206 179.9689 -0.0258 -0.347 179.6583 179.9988 0.0273 0.0043 -179.9673 -0.0081 -179.9785 -179.9799 0.0496 0.0043 179.9827 179.9775 -0.0441 -0.0059 179.9846 -179.986 0.0045 -179.923 0.0303 0.0875 -179.9592 0.0246 -179.9472 179.9792 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 620 A 1016 646 1965.8012404743 42 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 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 NBasis= 620 RedAO= T EigKep= 1.14D-06 NBF= 620 NBsUse= 605 1.00D-06 EigRej= 8.80D-07 NBFU= 605 Berny optimization. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.01208 0.01386 0.01481 0.01492 0.01533 0.01563 0.01615 0.01646 0.01668 0.01727 0.01749 0.01769 0.01838 0.01853 0.01871 0.01909 0.01914 0.01961 0.01982 0.01995 0.02019 0.02040 0.02048 0.02055 0.02084 0.02085 0.02109 0.02149 0.02196 0.02269 0.02335 0.02412 0.02431 0.02453 0.02544 0.02573 0.04143 0.04416 0.13191 0.15643 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16022 0.16033 0.16094 0.16202 0.20405 0.21964 0.22365 0.22636 0.22832 0.23402 0.23566 0.23933 0.24132 0.24252 0.24517 0.24639 0.24709 0.24824 0.24968 0.25015 0.25043 0.27921 0.29545 0.30855 0.32383 0.33036 0.33832 0.34271 0.34742 0.35021 0.35179 0.35186 0.35214 0.35297 0.35313 0.35356 0.35370 0.35408 0.35441 0.35467 0.35486 0.35662 0.35913 0.35989 0.36220 0.36648 0.37812 0.37959 0.38526 0.40032 0.42498 0.45855 0.46021 0.46056 0.46090 0.46150 0.46787 0.50072 0.52388 0.52487 0.53520 0.54196 0.54374 0.55027 0.55819 0.56147 0.57266 0.57657 0.58729 -2.41793448e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.04949 2.57523 2.69048 2.05189 2.69583 2.59418 2.63981 2.05350 2.68254 2.70435 2.67236 2.65662 2.80771 2.64503 2.04642 2.55535 2.76597 2.75915 2.04210 2.56815 2.75065 2.83702 2.63952 2.66843 2.05026 2.61485 2.05126 2.64871 2.63690 2.63347 2.05379 2.63561 2.76549 2.05200 2.54629 2.04894 2.72180 2.56547 2.77363 2.64335 2.04926 2.60981 2.05085 1.90807 1.90818 1.90716 1.90716 2.08608 2.08300 2.11409 2.09797 2.11183 2.07335 2.07865 2.06892 2.13439 2.09319 2.11855 2.07143 2.08030 2.12111 2.08177 2.06291 2.15920 2.06108 2.26724 2.11677 1.89917 2.17806 1.88753 2.21760 2.48721 1.90700 1.88898 2.19843 1.86130 2.22345 2.29582 1.91049 2.07688 2.15116 2.06811 2.06392 2.08315 2.12178 2.07825 2.09552 2.10168 2.08597 2.06845 2.10490 2.10875 2.08367 2.11796 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0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00018 -0.00026 0.00015 -0.00029 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00002 -0.00006 -0.00002 -0.00007 -0.00005 -0.00011 -0.00009 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00011 0.00003 -0.00001 -0.00007 0.00003 0.00009 0.00003 -0.00013 0.00005 0.00007 0.00004 0.00012 0.00004 0.00000 0.00004 -0.00012 -0.00002 0.00002 0.00008 -0.00012 0.00029 0.00022 -0.00005 0.00001 -0.00006 -0.00001 0.00022 -0.00006 0.00008 0.00002 0.00016 -0.00004 0.00000 0.00003 0.00000 -0.00002 0.00006 -0.00009 0.00013 0.00002 -0.00014 0.00001 0.00003 0.00002 0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00009 -0.00004 0.00012 0.00002 0.00007 -0.00009 -0.00011 0.00004 0.00007 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00025 0.00000 0.00025 -0.00001 -0.00005 0.00006 0.00003 0.00007 -0.00010 0.00017 -0.00010 -0.00007 0.00000 0.00003 -0.00003 -0.00009 0.00003 0.00006 -0.00006 -0.00002 0.00008 -0.00003 -0.00004 0.00006 0.00001 0.00005 -0.00006 -0.00001 0.00009 -0.00008 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00005 0.00002 0.00010 -0.00012 -0.00002 -0.00008 0.00009 -0.00020 0.00008 0.00013 0.00000 -0.00010 0.00010 -0.00019 -0.00019 -0.00015 -0.00020 -0.00020 -0.00021 -0.00001 -0.00004 -0.00003 -0.00006 0.00003 0.00005 0.00006 0.00008 -0.00001 -0.00005 -0.00004 -0.00008 0.00004 0.00009 0.00008 0.00013 0.00020 0.00081 0.00016 0.00077 -0.00009 -0.00008 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00009 0.00005 -0.00007 0.00006 0.00002 -0.00002 0.00001 -0.00003 -0.00011 -0.00011 0.00003 0.00003 -0.00005 -0.00017 -0.00005 -0.00017 0.00015 0.00012 0.00015 0.00012 0.00010 0.00012 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00004 0.00002 0.00004 0.00002 0.00000 -0.00006 -0.00002 -0.00008 -0.00006 -0.00002 0.00000 0.00004 0.00025 -0.00050 0.00019 -0.00057 0.00002 -0.00001 0.00005 0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 -0.00007 -0.00002 -0.00007 -0.00002 -0.00008 -0.00003 -0.00013 -0.00008 0.00003 0.00000 -0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00002 2.04950 2.57533 2.69051 2.05188 2.69576 2.59421 2.63990 2.05352 2.68241 2.70439 2.67243 2.65666 2.80783 2.64507 2.04642 2.55540 2.76585 2.75913 2.04211 2.56823 2.75053 2.83731 2.63975 2.66838 2.05027 2.61479 2.05125 2.64894 2.63684 2.63356 2.05381 2.63577 2.76545 2.05200 2.54632 2.04894 2.72178 2.56553 2.77354 2.64348 2.04928 2.60966 2.05086 1.90809 1.90820 1.90718 1.90720 2.08605 2.08303 2.11409 2.09789 2.11179 2.07348 2.07866 2.06899 2.13430 2.09308 2.11859 2.07150 2.08029 2.12113 2.08175 2.06289 2.15921 2.06109 2.26725 2.11678 1.89915 2.17781 1.88753 2.21785 2.48720 1.90694 1.88905 2.19847 1.86137 2.22335 2.29598 1.91039 2.07681 2.15116 2.06813 2.06389 2.08306 2.12182 2.07831 2.09547 2.10166 2.08605 2.06842 2.10486 2.10881 2.08367 2.11801 2.08148 2.09256 2.10188 2.08874 2.04305 2.14698 2.09315 2.10635 2.08865 2.08819 2.08392 1.88118 2.31809 1.88279 1.87353 2.52687 1.85763 2.10167 2.32388 2.10547 2.08326 2.09446 2.12182 2.06916 2.09220 2.00296 2.00450 1.94266 2.01109 2.01219 1.95024 -0.01125 3.13847 3.12432 -0.00915 3.13774 -0.00313 0.00215 -3.13871 0.00782 3.09719 -3.12576 -0.03639 3.13671 0.00054 0.04938 -3.08679 2.83619 0.55178 -0.35938 -2.64379 -0.00733 3.13979 3.13963 0.00356 0.00597 -3.13631 -3.14102 -0.00011 3.13581 -0.00599 -0.00025 3.14114 -0.00090 3.14122 3.14142 0.00035 0.00097 -3.14088 -3.14109 0.00024 3.14099 -0.00024 -0.00018 -3.14141 -3.14157 -0.00021 -0.00024 3.14113 -0.00045 3.14139 3.14137 0.00003 -3.14142 0.00010 0.00003 3.14155 -3.14117 -0.00007 0.00068 -3.14140 -0.00055 3.13999 3.14157 -0.00108 -3.14136 0.00009 -0.00019 3.14126 -0.00175 3.13959 3.14090 -0.00095 -3.13901 0.00199 0.00158 -3.14061 3.13380 -0.00206 -0.00805 3.13928 0.00436 3.09615 -3.13153 -0.03974 3.13144 -0.00375 0.03977 -3.09542 0.44480 2.75719 -2.74776 -0.43537 0.00080 -3.14021 -3.13440 0.00778 3.13940 -0.00171 -0.00279 3.13929 3.14124 0.00038 0.00015 -3.14071 0.00054 -3.14087 -3.14033 0.00145 -0.00007 -3.14154 3.14135 -0.00012 0.00005 3.14122 3.14152 -0.00050 -3.14121 -0.00013 0.00086 -3.14124 0.00037 -3.14101 3.14146 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000016 0.001209 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.189505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 5 5 6 6 8 8 9 10 10 11 11 13 13 14 14 16 16 17 17 18 18 20 20 22 22 23 23 25 26 26 28 28 30 31 32 33 33 35 37 37 40 40 2 3 9 4 5 6 37 7 8 9 35 10 11 32 12 13 14 31 15 16 17 30 18 25 19 20 21 22 23 40 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 41 42 1.0845 1.3628 1.4237 1.0858 1.4266 1.3728 1.3969 1.0867 1.4195 1.4311 1.4142 1.4058 1.4858 1.3997 1.0829 1.3522 1.4637 1.4601 1.0806 1.359 1.4556 1.5013 1.3968 1.4121 1.085 1.3837 1.0855 1.4016 1.3954 1.3936 1.0868 1.3947 1.4634 1.0859 1.3474 1.0843 1.4403 1.3576 1.4677 1.3988 1.0844 1.3811 1.0853 1.0097 1.0098 1.0092 1.0092 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 4 3 3 6 5 5 7 6 6 9 2 2 8 9 9 11 10 10 12 11 11 14 13 13 15 14 14 17 16 16 18 17 17 19 18 18 21 20 20 23 22 22 24 17 17 23 25 25 27 26 26 29 16 16 28 13 13 30 10 10 31 32 32 34 8 8 33 5 5 38 22 22 41 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 40 40 40 3 9 9 4 5 5 6 37 37 7 8 8 9 35 35 8 10 10 11 32 32 12 13 13 14 31 31 15 16 16 17 30 30 18 25 25 19 20 20 21 22 22 23 40 40 24 25 25 23 26 26 27 28 28 29 30 30 28 31 31 30 32 32 31 33 33 34 35 35 33 36 36 38 39 39 41 42 42 119.5236 119.347 121.1285 120.2051 120.9989 118.7944 119.0977 118.5401 122.2913 119.931 121.3839 118.6843 119.1923 121.5306 119.2764 118.1958 123.7128 118.0914 129.9033 121.282 108.8147 124.7934 108.1477 127.0589 142.5064 109.2628 108.2309 125.961 106.6449 127.3941 131.5406 109.463 118.9964 123.2522 118.4937 118.254 119.3557 121.5692 119.075 120.0647 120.4173 119.5172 118.5132 120.6019 120.8224 119.3854 121.3503 119.2633 119.8955 120.4236 119.6809 117.0591 123.016 119.9249 120.6856 119.6702 119.6441 119.3998 107.7865 132.8137 107.8748 107.3395 144.7857 106.4353 120.4213 133.1434 120.6458 119.3575 119.9967 121.5715 118.5599 119.8686 114.7718 114.8605 111.3149 115.2382 115.3019 111.7526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 1 1 9 9 1 1 3 3 2 2 4 4 3 3 37 37 3 3 6 6 5 5 7 7 6 6 35 35 6 6 9 9 2 2 8 8 9 9 32 32 9 9 11 11 10 10 12 12 11 11 31 31 11 11 14 14 13 13 15 15 14 14 30 30 14 14 17 17 16 16 25 25 16 16 18 18 17 17 19 19 18 18 21 21 20 20 40 40 20 20 23 23 22 22 24 24 17 17 23 23 25 25 27 27 26 26 29 29 16 16 28 28 13 13 30 30 10 10 31 31 32 32 34 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 3 3 3 3 9 9 9 9 5 5 5 5 6 6 6 6 37 37 37 37 8 8 8 8 9 9 9 9 35 35 35 35 10 10 10 10 11 11 11 11 32 32 32 32 13 13 13 13 14 14 14 14 31 31 31 31 16 16 16 16 17 17 17 17 30 30 30 30 18 18 18 18 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 40 40 40 40 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 4 5 4 5 8 10 8 10 6 37 6 37 7 8 7 8 38 39 38 39 9 35 9 35 2 10 2 10 33 36 33 36 11 32 11 32 12 13 12 13 31 33 31 33 14 31 14 31 15 16 15 16 30 32 30 32 17 30 17 30 18 25 18 25 28 31 28 31 19 20 19 20 23 26 23 26 21 22 21 22 23 40 23 40 24 25 24 25 41 42 41 42 17 26 17 26 27 28 27 28 29 30 29 30 16 31 16 31 13 32 13 32 10 33 10 33 34 35 34 35 8 36 8 -0.6442 179.8231 179.0123 -0.5204 179.7771 -0.1825 0.12 -179.8396 0.4485 177.459 -179.0906 -2.0802 179.7179 0.0257 2.8248 -176.8674 162.4901 31.5679 -20.6002 -151.5224 -0.4143 179.9014 179.8898 0.2055 0.341 -179.697 -179.9675 -0.0055 179.6699 -0.3421 -0.0141 179.9739 -0.0523 179.9783 179.988 0.0186 0.0605 -179.9617 -179.9672 0.0107 179.9643 -0.0126 -0.0109 -179.9877 -179.9925 -0.0057 -0.0153 179.9715 -0.0231 179.9981 179.9901 0.0112 -179.9984 -0.0009 -0.0068 179.9906 -179.9817 -0.0111 0.0399 -179.9895 -0.0321 179.9074 179.9997 -0.0609 -179.9845 0.0072 -0.0096 179.982 -0.0989 179.8867 179.9615 -0.0529 -179.8527 0.112 0.0898 -179.9455 179.5512 -0.119 -0.4631 179.8666 0.2496 177.3995 -179.4224 -2.2726 179.4217 -0.2136 2.2784 -177.3569 25.4705 158.0041 -157.446 -24.9124 0.0448 -179.9202 -179.591 0.444 179.8758 -0.097 -0.1594 179.8678 179.9806 0.0228 0.0086 -179.9492 0.0289 -179.9603 -179.9293 0.0815 0.0001 -179.9956 179.9902 -0.0056 0.0075 179.9801 180.0033 -0.0241 -179.9799 -0.0073 0.0506 -179.9768 0.0206 -179.9673 179.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999999 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8.882639 7.842203 8.181066 6.613650 5.181066 4.869661 4.652031 3.406434 2.144267 2.454784 1.085481 0.000000 10.700344 10.948398 12.277498 13.032193 12.812333 12.058895 12.628940 10.639520 9.999228 8.599946 7.867533 8.465369 6.526708 5.299100 5.428879 4.279632 2.824674 2.417261 3.394104 1.401639 2.154542 0.000000 10.180628 10.300060 11.588592 12.417572 11.993459 11.138831 11.627915 9.724112 9.231563 7.862370 7.341648 8.080890 5.991650 4.983288 5.387742 3.747153 2.429475 2.768511 3.853410 2.403950 3.388980 1.395388 0.000000 10.942265 10.978668 12.229385 13.105251 12.529783 11.589994 11.992939 10.192137 9.832221 8.502218 8.127289 8.933281 6.793052 5.908820 6.398126 4.609986 3.410940 3.855305 4.940207 3.390368 4.288846 2.148616 1.086817 0.000000 8.827784 8.917546 10.199274 11.038435 10.599649 9.756884 10.268604 8.340235 7.837438 6.471131 5.999122 6.787692 4.657217 3.779316 4.357043 2.464501 1.412072 2.410867 3.396868 2.790396 3.875853 2.432562 1.394705 2.146691 0.000000 8.577974 8.490309 9.688997 10.612538 9.905418 8.931319 9.322696 7.541590 7.268856 5.995366 5.865741 6.803198 4.621899 4.184043 5.017829 2.847597 2.495689 3.759260 4.638843 4.253727 5.339182 3.763337 2.471472 2.670271 1.463433 0.000000 9.515344 9.355224 10.503781 11.462988 10.612504 9.557115 9.847572 8.204313 8.076885 6.867749 6.863907 7.830840 5.657869 5.269763 6.096007 3.932381 3.451775 4.592930 5.552559 4.837017 5.904005 4.052876 2.659305 2.395735 2.183243 1.085873 0.000000 7.414957 7.245641 8.406656 9.356276 8.574542 7.585350 7.978906 6.199177 5.980319 4.757183 4.822364 5.832126 3.706448 3.676131 4.673474 2.539951 2.913999 4.308593 4.969303 5.123245 6.187293 4.900946 3.718173 4.015923 2.471050 1.347439 2.110577 0.000000 7.534479 7.209523 8.260195 9.266984 8.248067 7.144688 7.406329 5.820352 5.853952 4.796708 5.181966 6.246402 4.260419 4.525889 5.571686 3.525239 3.998207 5.392385 6.043056 6.174704 7.246550 5.853623 4.588236 4.696584 3.455961 2.117152 2.442481 1.084252 0.000000 6.172837 6.136393 7.382015 8.263508 7.742017 6.917189 7.482232 5.498010 4.994241 3.654482 3.463148 4.433578 2.278528 2.336747 3.391011 1.501288 2.547785 3.854112 4.226972 4.972471 5.946266 5.150690 4.251442 4.847844 2.857895 2.410696 3.402700 1.440315 2.189736 0.000000 4.863395 4.781942 6.024834 6.908754 6.418800 5.663984 6.312403 4.248312 3.644818 2.296933 2.294136 3.348387 1.460079 2.368838 3.412119 2.311297 3.668269 4.821043 4.941421 6.067863 6.963160 6.408314 5.587531 6.205424 4.193065 3.724913 4.653517 2.564241 2.899732 1.357588 0.000000 4.137252 3.769584 4.871588 5.846597 5.075902 4.226774 4.845530 2.807257 2.445185 1.399688 2.346924 3.381029 2.358704 3.652283 4.603583 3.777816 5.127309 6.286832 6.364845 7.534004 8.429814 7.832498 6.933704 7.455047 5.544309 4.848693 5.632553 3.541842 3.441514 2.693180 1.467744 0.000000 4.908615 4.260770 5.071490 6.135046 4.874579 3.740017 4.069578 2.439710 2.837954 2.428690 3.676830 4.651485 3.742387 4.962604 5.956044 4.868097 6.086944 7.353606 7.559805 8.513149 9.472997 8.627299 7.573931 7.924166 6.232081 5.253935 5.823038 3.909385 3.404696 3.541425 2.630365 1.398801 0.000000 5.979684 5.345065 6.127368 7.198403 5.832205 4.611336 4.755172 3.419292 3.922372 3.414174 4.508694 5.541300 4.298634 5.316157 6.369817 4.938197 5.974948 7.320293 7.678295 8.365450 9.379424 8.304110 7.141841 7.357400 5.872756 4.715562 5.119609 3.424394 2.681633 3.474691 2.958463 2.163103 1.084420 0.000000 4.620858 3.742406 4.220039 5.305694 3.729791 2.472756 2.692483 1.414155 2.455026 2.784611 4.250299 5.044440 4.689794 6.043764 6.961146 6.127755 7.406658 8.633509 8.759439 9.832369 10.767745 9.993072 8.953690 9.300883 7.607208 6.630741 7.167756 5.288030 4.731641 4.875554 3.828520 2.399608 1.381050 2.140270 0.000000 5.557175 4.602468 4.842015 5.908265 4.056038 2.687647 2.449552 2.155241 3.431957 3.869833 5.333969 6.125373 5.721949 7.035780 7.984480 7.007355 8.214296 9.492115 9.689960 10.637891 11.607638 10.692533 9.575356 9.819982 8.272881 7.171073 7.574124 5.860457 5.142603 5.666511 4.750092 3.385966 2.139611 2.463680 1.085262 0.000000 4.544946 3.681210 2.427086 2.631756 1.396926 2.425874 2.672480 3.727038 4.228669 5.633860 6.707723 6.713189 7.879345 9.323871 9.868567 9.977854 11.416730 12.384262 12.159542 13.727417 14.492864 14.205682 13.374552 13.892308 11.981789 11.255224 11.931040 9.917436 9.539229 9.123998 7.807728 6.446777 6.139763 7.035897 4.898146 5.006428 0.000000 5.386382 4.450154 3.295510 3.602662 2.037868 2.591357 2.421914 4.000052 4.771146 6.151361 7.341236 7.451948 8.438105 9.897452 10.511674 10.450926 11.867928 12.902693 12.745834 14.222429 15.030373 14.620397 13.719487 14.172335 12.335477 11.511946 12.116907 10.165496 9.691134 9.490092 8.215441 6.798099 6.296035 7.093689 4.969513 4.864882 1.009705 0.000000 4.637281 3.935953 2.592011 2.407707 2.038889 3.253050 3.594093 4.451435 4.733280 6.124968 7.057583 6.926182 8.295380 9.710245 10.171880 10.458498 11.908476 12.807936 12.513565 14.168296 14.888488 14.717933 13.946660 14.510864 12.552471 11.900011 12.619086 10.574777 10.258159 9.701363 8.363429 7.062606 6.883232 7.820361 5.699533 5.882176 1.009768 1.667437 0.000000 12.087432 12.341081 13.669695 14.424223 14.193800 13.419790 13.965121 12.000374 11.385369 9.987911 9.257480 9.838936 7.918330 6.674097 6.742139 5.672356 4.217500 3.691555 4.558801 2.428036 2.658450 1.393574 2.425258 2.654822 3.706235 4.895794 4.954912 6.129422 7.012798 6.503425 7.782212 9.193563 9.937726 9.553054 11.311516 11.972497 15.586164 15.986651 16.104040 0.000000 12.493151 12.817239 14.161559 14.869332 14.758345 14.044840 14.635751 12.626959 11.933257 10.528979 9.695067 10.193411 8.380505 7.058034 6.985420 6.185871 4.743910 3.963554 4.664614 2.595911 2.421928 2.039591 3.276520 3.605678 4.455384 5.731399 5.865361 6.913323 7.839197 7.156865 8.385203 9.824052 10.646404 10.322051 12.009176 12.713321 16.152429 16.599220 16.643027 1.009223 0.000000 12.629631 12.815022 14.121645 14.919316 14.564690 13.720504 14.202778 12.305771 11.788406 10.407801 9.788020 10.438388 8.438189 7.279366 7.452136 6.175707 4.747437 4.441664 5.379603 3.282206 3.611805 2.040286 2.595410 2.418222 3.976494 4.954013 4.803949 6.260055 7.043811 6.828595 8.152089 9.513992 10.143276 9.664137 11.523608 12.113965 15.947327 16.304161 16.514150 1.009225 1.670929 0.000000 C24H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999999 AuxInfo=1/0/N:26,35,20,3,28,33,18,2,23,6,14,11,25,8,13,22,5,17,9,30,32,16,10,31,40,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HNHHNHH/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s5;s37;s37;s22;s40;s40;/rC:4.0018,-2.5587,.0099;4.4373,-1.5655,.0068;5.793,-1.4266,.0117;6.432,-2.3043,.0292;6.3993,-.1353,.0041;5.5972,.9788,.0011;6.0447,1.969,-.0001;4.1818,.8707,.0059;3.581,-.4281,.005;2.1774,-.5082,.0033;1.2908,-1.7004,.0019;1.6356,-2.7269,.0029;.0083,-1.2715,-.0005;-1.3756,-1.7481,-.0027;-1.6908,-2.7817,-.0034;-2.1676,-.6437,-.0043;-3.6155,-.4943,-.0065;-4.4973,-1.5776,-.008;-4.0996,-2.587,-.0092;-5.8689,-1.3951,-.0077;-6.5318,-2.2546,-.0163;-6.413,-.1034,-.0033;-5.5416,.9864,-.0047;-5.9482,1.9943,-.0109;-4.1582,.8093,-.0058;-3.2779,1.9785,-.0054;-3.7534,2.9547,-.0069;-1.9337,1.8854,-.0038;-1.3173,2.7774,-.0038;-1.3089,.5877,-.0028;-.0113,.1885,-.0005;1.3837,.6447,.002;1.9756,1.9121,.0027;1.3641,2.8077,.002;3.3527,2.0163,.0048;3.8206,2.9955,.0059;7.7924,-.0518,.0641;8.1754,.8386,-.2189;8.2829,-.8182,-.3738;-7.7927,.0854,-.0574;-8.3461,-.6809,.2961;-8.1202,.9747,.2896; 0.9583471 0.0776292 0.0718217 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= 624 624 624 624 624 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 620 RedAO= T EigKep= 1.24D-06 NBF= 620 NBsUse= 605 1.00D-06 EigRej= 9.49D-07 NBFU= 605 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= 624 624 624 624 624 MxSgAt= 42 MxSgA2= 42. 1 -2.69683742e-01 1.73735777e-01 8.13869632e-03 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 1 6 6 1 6 6 1 6 6 6 6 1 6 6 1 6 6 6 1 6 1 6 6 1 6 6 1 6 1 6 6 6 6 1 6 1 7 1 1 7 1 1 -0.002042552 -0.000801362 0.000011763 -0.069579438 -0.036897862 -0.000079686 0.064095800 -0.048420633 0.000069552 0.002674161 -0.001822476 -0.000064910 0.004074979 0.068641965 0.000271433 -0.057406492 -0.024278862 -0.000018611 -0.001515857 -0.001092927 0.000026250 0.037017454 0.017406294 0.000041836 0.063290027 0.047556515 0.000101200 -0.060722439 -0.028783171 -0.000096856 0.010378973 0.011757253 -0.000010126 -0.000603416 0.000538468 -0.000000897 0.076420748 0.002958512 0.000188044 -0.010102413 -0.044053340 -0.000026019 0.001874416 0.000170573 -0.000017220 0.033041466 -0.010084946 0.000098348 -0.019609410 0.037194229 0.000127399 0.067486650 -0.026007235 0.000296578 0.002290367 -0.000193639 -0.000083727 -0.058819417 -0.043111774 -0.000807751 -0.003205846 -0.001809155 0.000177928 0.004575869 0.051560958 0.000113900 0.046329852 -0.022908509 0.000562194 0.001596556 -0.000991148 0.000116066 -0.037546164 -0.019445734 -0.000264562 -0.002081749 -0.000068141 -0.000054582 -0.000554653 0.000790120 0.000008371 -0.011422062 0.003207077 -0.000002770 0.000272465 0.000327734 0.000011895 -0.005981505 0.017987340 -0.000057907 -0.076806567 -0.012518819 -0.000141759 0.023810422 0.077875097 0.000014857 -0.002038870 -0.026976901 -0.000012215 0.002438067 -0.003103009 0.000014047 -0.020397191 -0.003013383 -0.000055368 -0.001184110 0.000044836 0.000005708 -0.002376209 0.005821914 -0.000861287 -0.000240025 -0.000277965 0.000187761 0.000294904 0.000079326 0.000405007 0.001947436 0.012883908 0.000012572 -0.000742296 0.000172204 0.000204158 0.001068068 -0.000313331 -0.000410614 0.077875097 0.024742811 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -1033.48109509952 -1033.48110899653 -0.000013897001 -1033.48110952518 -0.000000528651 -1033.48110962257 -0.000000097396 -1033.48110963838 -0.000000015807 -1033.48110964115 -0.000000002774 -1033.48110964160 -0.000000000450 -1033.48110964167 -0.000000000067 -1033.48110964165 0.000000000021 -1033.48110964168 -0.000000000032 -1033.48110964167 0.000000000009 -1033.48110964168 -0.000000000011 -1033.48110964 12 1.029429605568e+03 -6.327173387795e+03 2.300707426549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420910446 LenY= 13420492484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT39585.300S 2024-11-26T11:55:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 H C C H C C H C C C C H C C H C C C H C H C C H C C H C H C C C C H C H N H H N H H 0.260165 -0.289405 -0.438558 0.227616 -1.097497 -0.365439 0.242245 0.949967 0.294050 0.446243 -0.349673 0.283454 -0.015892 -0.309499 0.255845 0.495091 0.580223 -0.487106 0.270054 -0.675498 0.227442 -1.030277 -0.303784 0.247936 1.079149 -0.580221 0.261223 -0.782469 0.268027 0.491507 -0.114014 0.601289 -0.764824 0.267384 -0.543033 0.244835 -0.581394 0.329614 0.327223 -0.578963 0.328382 0.328581 0.00000 -14.76116 -14.75663 -10.59149 -10.58594 -10.56199 -10.55747 -10.55651 -10.55406 -10.55140 -10.54985 -10.54935 -10.54924 -10.54860 -10.54850 -10.54707 -10.54679 -10.54625 -10.54501 -10.54424 -10.54407 -10.54346 -10.53963 -10.53960 -10.53805 -10.53472 -10.53400 -1.03968 -1.03456 -1.00658 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0.19288 0.19350 0.19794 0.20061 0.20350 0.20398 0.20799 0.20842 0.21098 0.21410 0.21528 0.21801 0.22025 0.22253 0.22676 0.22843 0.22887 0.23141 0.23583 0.23939 0.24456 0.24757 0.24842 0.25139 0.25424 0.26010 0.26166 0.26648 0.26760 0.27187 0.27364 0.27573 0.27748 0.28000 0.28246 0.28532 0.28778 0.28840 0.29028 0.29410 0.29738 0.29952 0.30223 0.30420 0.30516 0.30664 0.31083 0.31648 0.31707 0.32354 0.32555 0.32870 0.33498 0.34032 0.34356 0.34650 0.35073 0.35670 0.36031 0.36347 0.37291 0.37607 0.38088 0.38601 0.38999 0.39520 0.40722 0.40787 0.42679 0.43253 0.43765 0.44080 0.44923 0.45620 0.46954 0.47795 0.47875 0.48773 0.50188 0.51781 0.52516 0.53110 0.53497 0.53972 0.55458 0.55515 0.56365 0.56535 0.56824 0.57833 0.58215 0.58395 0.58834 0.59339 0.59439 0.59650 0.60126 0.60505 0.60648 0.61322 0.61760 0.62118 0.62212 0.63143 0.63426 0.63506 0.63960 0.64242 0.64702 0.64855 0.65049 0.65311 0.66326 0.67301 0.67482 0.68308 0.68574 0.68899 0.69113 0.69860 0.69943 0.70038 0.70359 0.70776 0.71129 0.72338 0.72872 0.73570 0.74248 0.74649 0.74847 0.75388 0.75542 0.75911 0.76428 0.76874 0.77242 0.77547 0.78212 0.79467 0.79858 0.80137 0.80224 0.80430 0.80666 0.82497 0.84144 0.84389 0.84842 0.85528 0.86431 0.86615 0.87251 0.88227 0.89414 0.89564 0.89911 0.90096 0.90475 0.90761 0.91751 0.92346 0.92867 0.93034 0.93648 0.94006 0.94379 0.94908 0.96085 0.96296 0.96797 0.97267 0.97846 0.98490 0.99108 0.99674 1.00094 1.00591 1.00874 1.01139 1.01714 1.02503 1.03704 1.04159 1.04293 1.04602 1.05656 1.06163 1.07745 1.08497 1.09842 1.11039 1.11697 1.11771 1.12637 1.13234 1.13467 1.13934 1.15983 1.16787 1.17292 1.18039 1.18295 1.18732 1.19092 1.19680 1.21373 1.22893 1.23302 1.23777 1.23997 1.25409 1.25526 1.26040 1.27611 1.28442 1.29064 1.29345 1.29406 1.31831 1.36230 1.38123 1.38802 1.40413 1.40654 1.42892 1.44283 1.45930 1.47318 1.47357 1.48522 1.52942 1.53443 1.54393 1.55250 1.55607 1.56469 1.58347 1.59319 1.60618 1.60862 1.61566 1.62664 1.63339 1.64291 1.67618 1.67998 1.68697 1.69191 1.69291 1.72313 1.72743 1.75229 1.75319 1.76844 1.77320 1.78484 1.79302 1.79987 1.80647 1.81103 1.84175 1.84609 1.85025 1.85305 1.86750 1.87392 1.88594 1.88817 1.90254 1.92615 1.92927 1.93265 1.94250 1.94533 1.95160 1.95860 1.96472 1.96947 1.97735 1.98353 2.00276 2.00648 2.01347 2.02340 2.03133 2.03575 2.05349 2.07816 2.08937 2.09621 2.10615 2.11072 2.11526 2.12081 2.12996 2.13275 2.14800 2.17459 2.18212 2.22013 2.22588 2.24127 2.25005 2.26178 2.28911 2.30586 2.31717 2.33222 2.34054 2.35751 2.37514 2.38643 2.38941 2.39856 2.40542 2.41911 2.42563 2.42699 2.43770 2.44660 2.45845 2.46250 2.49062 2.50491 2.51226 2.54701 2.57303 2.57574 2.60019 2.61359 2.63109 2.63201 2.64272 2.66030 2.66892 2.67668 2.69375 2.71232 2.73684 2.74376 2.75704 2.76757 2.77363 2.80778 2.80989 2.81540 2.82411 2.84445 2.84822 2.86091 2.87162 2.89374 2.90220 2.93042 2.93470 2.93646 2.95492 2.95824 2.96272 2.97176 2.97989 3.01669 3.02729 3.05220 3.06363 3.08548 3.09452 3.09906 3.11620 3.12266 3.13726 3.13936 3.15624 3.18164 3.21673 3.25339 3.27432 3.28700 3.29163 3.30650 3.33712 3.34385 3.36399 3.36617 3.37518 3.39283 3.40073 3.40937 3.41686 3.42632 3.43182 3.44116 3.44476 3.45799 3.48355 3.49421 3.50631 3.51449 3.53769 3.57064 3.59483 3.60482 3.63681 3.65578 3.68693 3.72576 3.73464 3.74590 3.78908 3.86500 3.88410 3.94915 3.95536 3.99004 3.99738 4.06190 4.07010 4.09017 4.16784 4.26079 4.26298 4.27286 4.43282 4.59842 4.66725 4.67899 4.77729 4.81587 4.82229 4.83681 4.83806 4.87136 23.36782 23.50008 23.66976 23.74260 23.77631 23.84086 23.90215 23.90939 23.95884 23.99097 24.01292 24.06129 24.10226 24.11601 24.14406 24.15191 24.17844 24.21311 24.21935 24.22412 24.23160 24.26208 24.28525 24.33615 35.60386 35.60555 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 H C C H C C H C C C C H C C H C C C H C H C C H C C H C H C C C C H C H N H H N H H 0.263963 -0.546214 -0.712440 0.231402 -0.957468 -0.347099 0.236444 1.172201 0.618560 0.472147 -0.329788 0.275009 -0.020697 -0.344536 0.263737 0.482589 0.485527 -0.248664 0.265498 -0.511885 0.229410 -1.028011 -0.460405 0.240137 0.893871 -0.572169 0.255680 -0.645925 0.269004 0.334861 -0.077616 0.738079 -0.830513 0.264501 -0.766250 0.253065 -0.585380 0.331261 0.327092 -0.581196 0.330929 0.331294 0.00000 -2.77962782e-01 -1.18853262e-02 -9.23571914e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7065 -0.0302 -0.0235 0.7075 -93.3149 -128.6383 -164.3558 -2.2031 -18.6213 0.4256 35.4548 0.1314 -35.5861 -2.2031 -18.6213 0.4256 -39.5086 -0.8959 -0.0244 -1.6341 2.5113 -2.0467 -0.3981 -0.1886 0.0404 0.3205 -12523.1424 -1500.1122 -194.9481 2.5875 -1379.0755 -12.6673 0.2711 -13.7141 0.3072 -2667.2691 -3308.9484 -349.8102 30.3546 -11.2311 -4.0982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1033.4811096 5.72E-9 3.783E-5 26.3845443,0.0728637,-26.457408,1.425152,-13.8465732,-0.2043703 C01 [X(C24H16N2)] 0.2778575 -0.0141347 0.0092357 0.000001762 -0.000003729 0.000002106 0.000042492 -0.000016496 0.000000188 -0.000077819 0.000031123 -0.000005255 0.000007601 -0.000002825 0.000002131 0.000032268 -0.000035669 0.000013065 0.000062129 0.000003343 0.000004235 -0.000010385 0.000005675 0.000000129 -0.000068135 0.000007250 -0.000001511 0.000007345 0.000000368 0.000001198 -0.000034625 -0.000003182 0.000000665 0.000035006 -0.000042383 -0.000008279 -0.000027511 0.000008469 0.000002656 0.000043606 0.000012040 -0.000002131 -0.000077701 0.000007913 0.000007265 0.000009026 -0.000004228 0.000001205 0.000116897 -0.000080064 -0.000002307 -0.000095427 0.000104974 -0.000000967 0.000092927 -0.000083441 0.000001205 -0.000012217 -0.000000211 0.000001781 -0.000042308 -0.000100009 0.000001789 -0.000007164 -0.000001901 -0.000000700 0.000002594 0.000122240 -0.000016713 0.000074552 -0.000014248 -0.000000955 -0.000003440 0.000007932 0.000000574 -0.000094313 -0.000018852 0.000000431 0.000032195 0.000013264 -0.000000943 0.000004224 -0.000004106 -0.000000604 -0.000008743 -0.000015451 -0.000001132 0.000002662 -0.000000563 -0.000000236 -0.000027882 0.000099934 -0.000000677 -0.000046077 -0.000045732 0.000000739 0.000084190 0.000005247 0.000003250 -0.000101243 0.000028568 0.000000777 0.000017286 -0.000001629 -0.000001376 0.000070939 0.000012257 -0.000001817 -0.000008804 0.000000254 -0.000000722 -0.000030215 0.000003789 -0.000041684 -0.000000504 0.000010544 0.000011507 0.000005642 0.000004152 0.000016152 0.000027414 -0.000017153 0.000053599 -0.000001789 -0.000002694 -0.000016645 0.000003544 0.000005230 -0.000021995 316.2701999999999 AuxInfo=1/0/N:26,35,20,3,28,33,18,2,23,6,14,11,25,8,13,22,5,17,9,30,32,16,10,31,40,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HNHHNHH/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s5;s37;s37;s22;s40;s40;/rC:-4.0217,-2.5284,-.0102;-4.4492,-1.5317,-.0071;-5.8036,-1.3818,-.012;-6.4497,-2.2543,-.0295;-6.3995,-.0857,-.0044;-5.5884,1.0219,-.0014;-6.0279,2.0158,-.0002;-4.1739,.9024,-.0062;-3.5836,-.4012,-.0053;-2.1808,-.4927,-.0036;-1.3038,-1.692,-.0021;-1.6569,-2.7157,-.0032;-.0179,-1.2735,.0002;1.3621,-1.7613,.0024;1.6689,-2.7975,.0031;2.163,-.6634,.004;3.6121,-.5257,.0062;4.485,-1.616,.0077;4.0793,-2.6223,.0089;5.8581,-1.4447,.0074;6.514,-2.3096,.016;6.4126,-.1574,.0031;5.5501,.9394,.0044;5.9648,1.944,.0106;4.1653,.7735,.0055;3.2946,1.9497,.0051;3.7779,2.9221,.0066;1.9496,1.8676,.0035;1.3405,2.7645,.0036;1.3143,.575,.0025;.0136,.1862,.0002;-1.3777,.6538,-.0023;-1.9593,1.9259,-.003;-1.3406,2.8165,-.0023;-3.3355,2.0412,-.0051;-3.7956,3.0242,-.0062;-7.7919,.0092,-.0644;-8.1677,.9026,.2187;-8.2886,-.7532,.3735;7.7938,.0202,.0572;8.341,-.7506,-.2964;8.1285,.9068,-.2899; Gaussian 16 GINC-SGE73 SINDYJUL Title Card Required ES64L-G16RevC.01 120 C1[X(C24H16N2)] RM062X 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999999 AuxInfo=1/0/N:26,35,20,3,28,33,18,2,23,6,14,11,25,8,13,22,5,17,9,30,32,16,10,31,40,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HNHHNHH/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s5;s37;s37;s22;s40;s40;/rC:-4.0217,-2.5284,-.0102;-4.4492,-1.5317,-.0071;-5.8036,-1.3818,-.012;-6.4497,-2.2543,-.0295;-6.3995,-.0857,-.0044;-5.5884,1.0219,-.0014;-6.0279,2.0158,-.0002;-4.1739,.9024,-.0062;-3.5836,-.4012,-.0053;-2.1808,-.4926,-.0036;-1.3038,-1.692,-.0021;-1.6569,-2.7157,-.0032;-.0179,-1.2735,.0002;1.3621,-1.7613,.0024;1.6689,-2.7975,.0031;2.163,-.6634,.004;3.6121,-.5257,.0062;4.4851,-1.616,.0077;4.0793,-2.6223,.0089;5.8581,-1.4447,.0074;6.5141,-2.3096,.016;6.4126,-.1574,.0031;5.5501,.9394,.0044;5.9648,1.944,.0106;4.1653,.7735,.0055;3.2946,1.9497,.0051;3.7779,2.9221,.0066;1.9496,1.8676,.0035;1.3405,2.7645,.0036;1.3143,.575,.0025;.0136,.1862,.0002;-1.3777,.6538,-.0023;-1.9593,1.9259,-.003;-1.3406,2.8165,-.0023;-3.3355,2.0412,-.0051;-3.7956,3.0242,-.0062;-7.7919,.0092,-.0644;-8.1677,.9026,.2187;-8.2886,-.7532,.3735;7.7938,.0202,.0572;8.341,-.7506,-.2964;8.1286,.9068,-.2899; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1 12 12 1 12 12 1 12 12 12 12 1 12 12 1 12 12 12 1 12 1 12 12 1 12 12 1 12 1 12 12 12 12 1 12 1 14 1 1 14 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1 0 0 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 1 0 0 1 0 0 1 0 1 0 0 0 0 1 0 1 2 1 1 2 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Mol3_Prod_NH2_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 5 5 6 6 8 8 9 10 10 11 11 13 13 14 14 16 16 17 17 18 18 20 20 22 22 23 23 25 26 26 28 28 30 31 32 33 33 35 37 37 40 40 2 3 9 4 5 6 37 7 8 9 35 10 11 32 12 13 14 31 15 16 17 30 18 25 19 20 21 22 23 40 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 41 42 1.0845 1.3628 1.4237 1.0858 1.4266 1.3728 1.3969 1.0867 1.4195 1.4311 1.4142 1.4058 1.4858 1.3997 1.0829 1.3522 1.4637 1.4601 1.0806 1.359 1.4556 1.5013 1.3968 1.4121 1.085 1.3837 1.0855 1.4016 1.3954 1.3936 1.0868 1.3947 1.4634 1.0859 1.3474 1.0843 1.4403 1.3576 1.4677 1.3988 1.0844 1.3811 1.0853 1.0097 1.0098 1.0092 1.0092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 4 3 3 6 5 5 7 6 6 9 2 2 8 9 9 11 10 10 12 11 11 14 13 13 15 14 14 17 16 16 18 17 17 19 18 18 21 20 20 23 22 22 24 17 17 23 25 25 27 26 26 29 16 16 28 13 13 30 10 10 31 32 32 34 8 8 33 5 5 38 22 22 41 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 40 40 40 3 9 9 4 5 5 6 37 37 7 8 8 9 35 35 8 10 10 11 32 32 12 13 13 14 31 31 15 16 16 17 30 30 18 25 25 19 20 20 21 22 22 23 40 40 24 25 25 23 26 26 27 28 28 29 30 30 28 31 31 30 32 32 31 33 33 34 35 35 33 36 36 38 39 39 41 42 42 119.5236 119.347 121.1285 120.2051 120.9989 118.7944 119.0977 118.5401 122.2913 119.931 121.3839 118.6843 119.1923 121.5306 119.2764 118.1958 123.7128 118.0914 129.9033 121.282 108.8147 124.7934 108.1477 127.0589 142.5064 109.2628 108.2309 125.961 106.6449 127.3941 131.5406 109.463 118.9964 123.2522 118.4937 118.254 119.3557 121.5692 119.075 120.0647 120.4173 119.5172 118.5132 120.6019 120.8224 119.3854 121.3503 119.2633 119.8955 120.4236 119.6809 117.0591 123.016 119.9249 120.6856 119.6702 119.6441 119.3998 107.7865 132.8137 107.8748 107.3395 144.7857 106.4353 120.4213 133.1434 120.6458 119.3575 119.9967 121.5715 118.5599 119.8686 114.7718 114.8605 111.3149 115.2382 115.3019 111.7526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 1 1 9 9 1 1 3 3 2 2 4 4 3 3 37 37 3 3 6 6 5 5 7 7 6 6 35 35 6 6 9 9 2 2 8 8 9 9 32 32 9 9 11 11 10 10 12 12 11 11 31 31 11 11 14 14 13 13 15 15 14 14 30 30 14 14 17 17 16 16 25 25 16 16 18 18 17 17 19 19 18 18 21 21 20 20 40 40 20 20 23 23 22 22 24 24 17 17 23 23 25 25 27 27 26 26 29 29 16 16 28 28 13 13 30 30 10 10 31 31 32 32 34 34 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 3 3 3 3 9 9 9 9 5 5 5 5 6 6 6 6 37 37 37 37 8 8 8 8 9 9 9 9 35 35 35 35 10 10 10 10 11 11 11 11 32 32 32 32 13 13 13 13 14 14 14 14 31 31 31 31 16 16 16 16 17 17 17 17 30 30 30 30 18 18 18 18 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 40 40 40 40 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 4 5 4 5 8 10 8 10 6 37 6 37 7 8 7 8 38 39 38 39 9 35 9 35 2 10 2 10 33 36 33 36 11 32 11 32 12 13 12 13 31 33 31 33 14 31 14 31 15 16 15 16 30 32 30 32 17 30 17 30 18 25 18 25 28 31 28 31 19 20 19 20 23 26 23 26 21 22 21 22 23 40 23 40 24 25 24 25 41 42 41 42 17 26 17 26 27 28 27 28 29 30 29 30 16 31 16 31 13 32 13 32 10 33 10 33 34 35 34 35 8 36 8 36 -0.6442 179.8231 179.0123 -0.5204 179.7771 -0.1825 0.12 -179.8396 0.4485 177.459 -179.0906 -2.0802 179.7179 0.0257 2.8248 -176.8674 162.4901 31.5679 -20.6002 -151.5224 -0.4143 179.9014 179.8898 0.2055 0.341 -179.697 -179.9675 -0.0055 179.6699 -0.3421 -0.0141 179.9739 -0.0523 179.9783 179.988 0.0186 0.0605 -179.9617 -179.9672 0.0107 179.9643 -0.0126 -0.0109 -179.9877 -179.9925 -0.0057 -0.0153 179.9715 -0.0231 179.9981 179.9901 0.0112 -179.9984 -0.0009 -0.0068 179.9906 -179.9817 -0.0111 0.0399 -179.9895 -0.0321 179.9074 179.9997 -0.0609 -179.9845 0.0072 -0.0096 179.982 -0.0989 179.8867 179.9615 -0.0529 -179.8527 0.112 0.0898 -179.9455 179.5512 -0.119 -0.4631 179.8666 0.2496 177.3995 -179.4224 -2.2726 179.4217 -0.2136 2.2784 -177.3569 25.4705 158.0041 -157.446 -24.9124 0.0448 -179.9202 -179.591 0.444 179.8758 -0.097 -0.1594 179.8678 179.9806 0.0228 0.0086 -179.9492 0.0289 -179.9603 -179.9293 0.0815 0.0001 -179.9956 179.9902 -0.0056 0.0075 179.9801 -179.9967 -0.0241 -179.9799 -0.0073 0.0506 -179.9768 0.0206 -179.9673 179.9934 0.0055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00301 0.00382 0.00386 0.00776 0.00936 0.01019 0.01194 0.01307 0.01358 0.01416 0.01458 0.01507 0.01595 0.01635 0.01640 0.01685 0.01781 0.01787 0.01860 0.01884 0.01920 0.01967 0.02037 0.02085 0.02169 0.02226 0.02263 0.02304 0.02358 0.02378 0.02534 0.02559 0.02608 0.02664 0.02668 0.02770 0.02809 0.03011 0.03450 0.09870 0.10129 0.10989 0.11221 0.11497 0.11552 0.11791 0.11944 0.12166 0.12236 0.12478 0.12610 0.13829 0.13998 0.14726 0.14962 0.15216 0.15917 0.16643 0.17466 0.17712 0.18273 0.18747 0.18818 0.18843 0.19000 0.19291 0.19578 0.19684 0.19980 0.20350 0.20892 0.21165 0.21536 0.23366 0.25116 0.26197 0.28254 0.28876 0.29359 0.30199 0.31903 0.33215 0.33772 0.35243 0.35538 0.35956 0.36063 0.36133 0.36147 0.36247 0.36331 0.36454 0.36538 0.36605 0.36881 0.37241 0.37654 0.38298 0.38478 0.38571 0.41782 0.42014 0.43286 0.43635 0.44027 0.45018 0.46327 0.46772 0.47364 0.47525 0.47595 0.47742 0.48505 0.50481 0.51309 0.52003 0.52897 0.53517 0.54871 0.56006 Angle between quadratic step and forces= 62.48 degrees. 1 2 0.00026898 0.00000013 0.00000013 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.04949 2.57523 2.69048 2.05189 2.69583 2.59418 2.63981 2.05350 2.68254 2.70435 2.67236 2.65662 2.80771 2.64503 2.04642 2.55535 2.76597 2.75915 2.04210 2.56815 2.75065 2.83702 2.63952 2.66843 2.05026 2.61485 2.05126 2.64871 2.63690 2.63347 2.05379 2.63561 2.76549 2.05200 2.54629 2.04894 2.72180 2.56547 2.77363 2.64335 2.04926 2.60981 2.05085 1.90807 1.90818 1.90716 1.90716 2.08608 2.08300 2.11409 2.09797 2.11183 2.07335 2.07865 2.06892 2.13439 2.09319 2.11855 2.07143 2.08030 2.12111 2.08177 2.06291 2.15920 2.06108 2.26724 2.11677 1.89917 2.17806 1.88753 2.21760 2.48721 1.90700 1.88898 2.19843 1.86130 2.22345 2.29582 1.91049 2.07688 2.15116 2.06811 2.06392 2.08315 2.12178 2.07825 2.09552 2.10168 2.08597 2.06845 2.10490 2.10875 2.08367 2.11796 2.08154 2.09257 2.10179 2.08883 2.04307 2.14703 2.09308 2.10636 2.08864 2.08818 2.08392 1.88123 2.31804 1.88277 1.87343 2.52699 1.85765 2.10175 2.32379 2.10567 2.08318 2.09434 2.12182 2.06926 2.09210 2.00315 2.00469 1.94281 2.01129 2.01240 1.95045 -0.01124 3.13851 3.12435 -0.00908 3.13770 -0.00319 0.00210 -3.13879 0.00783 3.09724 -3.12572 -0.03631 3.13667 0.00045 0.04930 -3.08692 2.83599 0.55096 -0.35954 -2.64457 -0.00723 3.13987 3.13967 0.00359 0.00595 -3.13630 -3.14102 -0.00010 3.13583 -0.00597 -0.00025 3.14114 -0.00091 3.14121 3.14138 0.00033 0.00106 -3.14092 -3.14102 0.00019 3.14097 -0.00022 -0.00019 -3.14138 -3.14146 -0.00010 -0.00027 3.14110 -0.00040 3.14156 3.14142 0.00020 -3.14156 -0.00002 -0.00012 3.14143 -3.14127 -0.00019 0.00070 -3.14141 -0.00056 3.13998 3.14159 -0.00106 -3.14132 0.00013 -0.00017 3.14128 -0.00173 3.13961 3.14092 -0.00092 -3.13902 0.00195 0.00157 -3.14064 3.13376 -0.00208 -0.00808 3.13926 0.00436 3.09620 -3.13151 -0.03966 3.13150 -0.00373 0.03977 -3.09546 0.44454 2.75769 -2.74795 -0.43480 0.00078 -3.14020 -3.13445 0.00775 3.13943 -0.00169 -0.00278 3.13929 3.14125 0.00040 0.00015 -3.14071 0.00050 -3.14090 -3.14036 0.00142 0.00000 -3.14152 3.14142 -0.00010 0.00013 3.14125 -3.14154 -0.00042 -3.14124 -0.00013 0.00088 -3.14119 0.00036 -3.14102 3.14148 0.00010 0.00001 0.00005 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00007 0.00010 -0.00001 0.00000 -0.00002 0.00000 0.00011 -0.00001 0.00003 0.00001 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00015 0.00000 -0.00001 -0.00013 0.00004 0.00020 0.00003 -0.00016 0.00004 0.00009 0.00005 0.00011 0.00004 0.00000 0.00004 -0.00012 -0.00006 0.00002 0.00005 -0.00014 0.00035 0.00033 -0.00013 0.00001 -0.00014 -0.00001 0.00032 -0.00017 0.00021 0.00002 0.00025 -0.00006 -0.00001 0.00004 0.00000 -0.00003 0.00005 -0.00009 0.00014 0.00003 -0.00016 0.00001 0.00006 0.00005 0.00006 0.00008 -0.00001 0.00002 -0.00002 -0.00008 -0.00004 0.00012 0.00003 0.00004 -0.00008 -0.00011 0.00003 0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00027 -0.00002 0.00029 -0.00001 -0.00002 0.00003 0.00005 0.00009 -0.00014 0.00021 -0.00011 -0.00010 -0.00006 0.00007 0.00000 -0.00014 -0.00001 0.00015 0.00001 -0.00001 0.00000 0.00000 -0.00017 0.00016 0.00008 0.00002 -0.00010 0.00000 0.00010 -0.00010 0.00001 -0.00006 0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00009 0.00010 0.00007 0.00008 -0.00015 -0.00001 -0.00007 0.00009 -0.00018 0.00006 0.00012 0.00001 -0.00010 0.00009 -0.00036 -0.00038 -0.00035 -0.00046 -0.00041 -0.00047 -0.00002 -0.00006 -0.00004 -0.00008 0.00005 0.00007 0.00007 0.00010 0.00000 -0.00009 -0.00003 -0.00013 0.00004 0.00008 0.00013 0.00018 0.00018 0.00146 0.00008 0.00136 -0.00009 -0.00008 -0.00005 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00003 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00008 0.00009 0.00000 -0.00013 -0.00019 -0.00003 -0.00009 0.00016 0.00008 0.00009 0.00002 0.00007 0.00006 0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00004 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00010 0.00003 -0.00011 -0.00007 -0.00005 0.00007 0.00010 0.00088 -0.00077 0.00074 -0.00092 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00006 0.00007 -0.00008 0.00004 -0.00005 -0.00003 -0.00017 -0.00015 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00015 0.00000 -0.00001 -0.00013 0.00004 0.00020 0.00003 -0.00016 0.00004 0.00009 0.00005 0.00011 0.00004 0.00000 0.00004 -0.00012 -0.00006 0.00002 0.00005 -0.00014 0.00035 0.00033 -0.00013 0.00001 -0.00014 -0.00001 0.00032 -0.00017 0.00021 0.00002 0.00025 -0.00006 -0.00001 0.00004 0.00000 -0.00003 0.00005 -0.00009 0.00014 0.00003 -0.00016 0.00001 0.00006 0.00005 0.00006 0.00008 -0.00001 0.00002 -0.00002 -0.00008 -0.00004 0.00012 0.00003 0.00004 -0.00008 -0.00011 0.00003 0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00027 -0.00002 0.00029 -0.00001 -0.00002 0.00003 0.00005 0.00009 -0.00014 0.00021 -0.00011 -0.00010 -0.00006 0.00007 0.00000 -0.00014 -0.00001 0.00015 0.00001 -0.00001 0.00000 0.00000 -0.00017 0.00016 0.00008 0.00002 -0.00010 0.00000 0.00010 -0.00010 0.00001 -0.00006 0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00009 0.00010 0.00007 0.00008 -0.00015 -0.00001 -0.00007 0.00009 -0.00018 0.00006 0.00012 0.00001 -0.00010 0.00009 -0.00036 -0.00038 -0.00035 -0.00046 -0.00041 -0.00047 -0.00002 -0.00006 -0.00004 -0.00008 0.00005 0.00007 0.00007 0.00010 0.00000 -0.00009 -0.00003 -0.00013 0.00004 0.00008 0.00013 0.00018 0.00018 0.00146 0.00008 0.00136 -0.00009 -0.00008 -0.00005 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00003 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00008 0.00009 0.00000 -0.00013 -0.00019 -0.00003 -0.00009 0.00016 0.00008 0.00009 0.00002 0.00007 0.00006 0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00004 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00010 0.00003 -0.00011 -0.00007 -0.00005 0.00007 0.00010 0.00088 -0.00077 0.00074 -0.00092 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00006 0.00007 -0.00008 0.00004 -0.00005 -0.00003 -0.00017 -0.00015 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 2.04950 2.57538 2.69048 2.05188 2.69570 2.59422 2.64001 2.05352 2.68237 2.70439 2.67246 2.65667 2.80782 2.64507 2.04642 2.55539 2.76586 2.75909 2.04212 2.56820 2.75051 2.83737 2.63986 2.66830 2.05027 2.61471 2.05125 2.64903 2.63673 2.63368 2.05380 2.63586 2.76543 2.05199 2.54633 2.04894 2.72177 2.56552 2.77355 2.64349 2.04928 2.60965 2.05086 1.90813 1.90823 1.90721 1.90724 2.08607 2.08302 2.11408 2.09790 2.11179 2.07347 2.07868 2.06896 2.13431 2.09309 2.11858 2.07151 2.08030 2.12112 2.08175 2.06290 2.15922 2.06107 2.26724 2.11680 1.89915 2.17779 1.88751 2.21788 2.48719 1.90697 1.88902 2.19848 1.86140 2.22331 2.29603 1.91038 2.07678 2.15109 2.06817 2.06392 2.08301 2.12177 2.07840 2.09553 2.10167 2.08597 2.06845 2.10473 2.10891 2.08375 2.11798 2.08144 2.09258 2.10189 2.08872 2.04307 2.14697 2.09314 2.10634 2.08865 2.08819 2.08391 1.88114 2.31814 1.88284 1.87351 2.52684 1.85763 2.10167 2.32388 2.10549 2.08324 2.09446 2.12184 2.06916 2.09219 2.00278 2.00431 1.94246 2.01083 2.01198 1.94998 -0.01126 3.13845 3.12431 -0.00917 3.13775 -0.00311 0.00217 -3.13869 0.00783 3.09715 -3.12576 -0.03644 3.13671 0.00053 0.04944 -3.08674 2.83617 0.55242 -0.35946 -2.64320 -0.00732 3.13979 3.13962 0.00355 0.00597 -3.13631 -3.14102 -0.00012 3.13583 -0.00598 -0.00024 3.14114 -0.00091 3.14121 3.14142 0.00034 0.00102 -3.14089 -3.14105 0.00023 3.14099 -0.00022 -0.00018 -3.14139 -3.14144 -0.00018 -0.00017 3.14109 -0.00053 3.14137 3.14139 0.00010 -3.14141 0.00006 -0.00003 3.14145 -3.14120 -0.00013 0.00071 -3.14141 -0.00060 3.13993 3.14156 -0.00110 -3.14130 0.00012 -0.00016 3.14127 -0.00178 3.13958 3.14088 -0.00095 -3.13899 0.00199 0.00159 -3.14061 3.13377 -0.00208 -0.00806 3.13927 0.00440 3.09611 -3.13148 -0.03977 3.13143 -0.00377 0.03984 -3.09536 0.44542 2.75692 -2.74722 -0.43572 0.00080 -3.14019 -3.13441 0.00778 3.13940 -0.00171 -0.00280 3.13928 3.14124 0.00038 0.00014 -3.14071 0.00052 -3.14085 -3.14034 0.00147 -0.00005 -3.14145 3.14134 -0.00006 0.00008 3.14122 3.14148 -0.00057 -3.14123 -0.00014 0.00087 -3.14123 0.00037 -3.14101 3.14146 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000016 0.001686 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.785563e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 5 5 6 6 8 8 9 10 10 11 11 13 13 14 14 16 16 17 17 18 18 20 20 22 22 23 23 25 26 26 28 28 30 31 32 33 33 35 37 37 40 40 2 3 9 4 5 6 37 7 8 9 35 10 11 32 12 13 14 31 15 16 17 30 18 25 19 20 21 22 23 40 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 41 42 1.0845 1.3628 1.4237 1.0858 1.4266 1.3728 1.3969 1.0867 1.4195 1.4311 1.4142 1.4058 1.4858 1.3997 1.0829 1.3522 1.4637 1.4601 1.0806 1.359 1.4556 1.5013 1.3968 1.4121 1.085 1.3837 1.0855 1.4016 1.3954 1.3936 1.0868 1.3947 1.4634 1.0859 1.3474 1.0843 1.4403 1.3576 1.4677 1.3988 1.0844 1.3811 1.0853 1.0097 1.0098 1.0092 1.0092 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 4 3 3 6 5 5 7 6 6 9 2 2 8 9 9 11 10 10 12 11 11 14 13 13 15 14 14 17 16 16 18 17 17 19 18 18 21 20 20 23 22 22 24 17 17 23 25 25 27 26 26 29 16 16 28 13 13 30 10 10 31 32 32 34 8 8 33 5 5 38 22 22 41 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 40 40 40 3 9 9 4 5 5 6 37 37 7 8 8 9 35 35 8 10 10 11 32 32 12 13 13 14 31 31 15 16 16 17 30 30 18 25 25 19 20 20 21 22 22 23 40 40 24 25 25 23 26 26 27 28 28 29 30 30 28 31 31 30 32 32 31 33 33 34 35 35 33 36 36 38 39 39 41 42 42 119.5236 119.347 121.1285 120.2051 120.9989 118.7944 119.0977 118.5401 122.2913 119.931 121.3839 118.6843 119.1923 121.5306 119.2764 118.1958 123.7128 118.0914 129.9033 121.282 108.8147 124.7934 108.1477 127.0589 142.5064 109.2628 108.2309 125.961 106.6449 127.3941 131.5406 109.463 118.9964 123.2522 118.4937 118.254 119.3557 121.5692 119.075 120.0647 120.4173 119.5172 118.5132 120.6019 120.8224 119.3854 121.3503 119.2633 119.8955 120.4236 119.6809 117.0591 123.016 119.9249 120.6856 119.6702 119.6441 119.3998 107.7865 132.8137 107.8748 107.3395 144.7857 106.4353 120.4213 133.1434 120.6458 119.3575 119.9967 121.5715 118.5599 119.8686 114.7718 114.8605 111.3149 115.2382 115.3019 111.7526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 1 1 9 9 1 1 3 3 2 2 4 4 3 3 37 37 3 3 6 6 5 5 7 7 6 6 35 35 6 6 9 9 2 2 8 8 9 9 32 32 9 9 11 11 10 10 12 12 11 11 31 31 11 11 14 14 13 13 15 15 14 14 30 30 14 14 17 17 16 16 25 25 16 16 18 18 17 17 19 19 18 18 21 21 20 20 40 40 20 20 23 23 22 22 24 24 17 17 23 23 25 25 27 27 26 26 29 29 16 16 28 28 13 13 30 30 10 10 31 31 32 32 34 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 3 3 3 3 9 9 9 9 5 5 5 5 6 6 6 6 37 37 37 37 8 8 8 8 9 9 9 9 35 35 35 35 10 10 10 10 11 11 11 11 32 32 32 32 13 13 13 13 14 14 14 14 31 31 31 31 16 16 16 16 17 17 17 17 30 30 30 30 18 18 18 18 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 40 40 40 40 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 4 5 4 5 8 10 8 10 6 37 6 37 7 8 7 8 38 39 38 39 9 35 9 35 2 10 2 10 33 36 33 36 11 32 11 32 12 13 12 13 31 33 31 33 14 31 14 31 15 16 15 16 30 32 30 32 17 30 17 30 18 25 18 25 28 31 28 31 19 20 19 20 23 26 23 26 21 22 21 22 23 40 23 40 24 25 24 25 41 42 41 42 17 26 17 26 27 28 27 28 29 30 29 30 16 31 16 31 13 32 13 32 10 33 10 33 34 35 34 35 8 36 8 -0.6442 179.8231 179.0123 -0.5204 179.7771 -0.1825 0.12 -179.8396 0.4485 177.459 -179.0906 -2.0802 179.7179 0.0257 2.8248 -176.8674 162.4901 31.5679 -20.6002 -151.5224 -0.4143 179.9014 179.8898 0.2055 0.341 -179.697 -179.9675 -0.0055 179.6699 -0.3421 -0.0141 179.9739 -0.0523 179.9783 179.988 0.0186 0.0605 -179.9617 -179.9672 0.0107 179.9643 -0.0126 -0.0109 -179.9877 -179.9925 -0.0057 -0.0153 179.9715 -0.0231 179.9981 179.9901 0.0112 -179.9984 -0.0009 -0.0068 179.9906 -179.9817 -0.0111 0.0399 -179.9895 -0.0321 179.9074 179.9997 -0.0609 -179.9845 0.0072 -0.0096 179.982 -0.0989 179.8867 179.9615 -0.0529 -179.8527 0.112 0.0898 -179.9455 179.5512 -0.119 -0.4631 179.8666 0.2496 177.3995 -179.4224 -2.2726 179.4217 -0.2136 2.2784 -177.3569 25.4705 158.0041 -157.446 -24.9124 0.0448 -179.9202 -179.591 0.444 179.8758 -0.097 -0.1594 179.8678 179.9806 0.0228 0.0086 -179.9492 0.0289 -179.9603 -179.9293 0.0815 0.0001 -179.9956 179.9902 -0.0056 0.0075 179.9801 180.0033 -0.0241 -179.9799 -0.0073 0.0506 -179.9768 0.0206 -179.9673 179.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 620 A 620 1016 646 87 87 1963.5552460364 42 42 42 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.084542 0.000000 2.118949 1.362750 0.000000 2.443491 2.127190 1.085814 0.000000 3.408935 2.427894 1.426573 2.169401 0.000000 3.880654 2.796195 2.413369 3.387681 1.372780 0.000000 4.967316 3.882853 3.404978 4.290964 2.134011 1.086663 0.000000 3.434184 2.449567 2.805990 3.891605 2.435010 1.419537 2.162574 0.000000 2.171817 1.423739 2.426959 3.413073 2.833506 2.458603 3.437506 1.431078 0.000000 2.744706 2.495030 3.730407 4.618232 4.238309 3.729099 4.592668 2.432896 1.405821 0.000000 2.843727 3.149472 4.510551 5.176633 5.342897 5.071848 6.005395 3.868955 2.619864 1.485777 0.000000 2.372221 3.032940 4.356006 4.815027 5.423032 5.424656 6.441464 4.407533 3.011481 2.283958 1.082918 0.000000 4.195842 4.438751 5.786738 6.506198 6.491170 6.024917 6.851214 4.691184 3.670827 2.299483 1.352234 2.183162 0.000000 5.438189 5.815797 7.175788 7.827404 7.940396 7.487068 8.299288 6.143546 5.129305 3.763153 2.666774 3.166274 1.463690 0.000000 5.696991 6.247653 7.605477 8.136826 8.511927 8.201023 9.077884 6.915786 5.773291 4.486888 3.171585 3.326825 2.273285 1.080632 0.000000 6.459830 6.668961 7.999011 8.758501 8.581984 7.932561 8.617959 6.527566 5.752618 4.347150 3.616185 4.336355 2.264693 1.359006 2.190523 0.000000 7.892141 8.123777 9.454579 10.209260 10.021232 9.329769 9.969361 7.915919 7.196769 5.792942 5.052328 5.706013 3.706246 2.566950 2.989472 1.455582 0.000000 8.555562 8.934621 10.291374 10.953430 10.991600 10.413167 11.122598 9.017817 8.159603 6.759820 5.789334 6.239633 4.515992 3.126339 3.053919 2.509847 1.396776 0.000000 8.101547 8.597898 9.960476 10.535472 10.781411 10.331733 11.120530 8.974358 7.978272 6.612366 5.462850 5.736952 4.313491 2.850324 2.416729 2.740281 2.148006 1.084951 0.000000 9.939100 10.307659 11.661946 12.334479 12.332723 11.709316 12.379520 10.302990 9.499222 8.095071 7.166172 7.621756 5.878547 4.507164 4.402206 3.776796 2.426799 1.383718 2.133281 0.000000 10.538063 10.990799 12.352610 12.963951 13.103645 12.552659 13.266846 11.160221 10.276420 8.882639 7.842203 8.181066 6.613650 5.181066 4.869661 4.652031 3.406434 2.144267 2.454784 1.085481 0.000000 10.700344 10.948398 12.277498 13.032193 12.812333 12.058895 12.628940 10.639520 9.999228 8.599946 7.867533 8.465369 6.526708 5.299100 5.428879 4.279632 2.824674 2.417261 3.394104 1.401639 2.154542 0.000000 10.180628 10.300060 11.588592 12.417572 11.993459 11.138831 11.627915 9.724112 9.231563 7.862370 7.341648 8.080890 5.991650 4.983288 5.387742 3.747153 2.429475 2.768511 3.853410 2.403950 3.388980 1.395388 0.000000 10.942265 10.978668 12.229385 13.105251 12.529783 11.589994 11.992939 10.192137 9.832221 8.502218 8.127289 8.933281 6.793052 5.908820 6.398126 4.609986 3.410940 3.855305 4.940207 3.390368 4.288846 2.148616 1.086817 0.000000 8.827784 8.917546 10.199274 11.038435 10.599649 9.756884 10.268604 8.340235 7.837438 6.471131 5.999122 6.787692 4.657217 3.779316 4.357043 2.464501 1.412072 2.410867 3.396868 2.790396 3.875853 2.432562 1.394705 2.146691 0.000000 8.577974 8.490309 9.688997 10.612538 9.905418 8.931319 9.322696 7.541590 7.268856 5.995366 5.865741 6.803198 4.621899 4.184043 5.017829 2.847597 2.495689 3.759260 4.638843 4.253727 5.339182 3.763337 2.471472 2.670271 1.463433 0.000000 9.515344 9.355224 10.503781 11.462988 10.612504 9.557115 9.847572 8.204313 8.076885 6.867749 6.863907 7.830840 5.657869 5.269763 6.096007 3.932381 3.451775 4.592930 5.552559 4.837017 5.904005 4.052876 2.659305 2.395735 2.183243 1.085873 0.000000 7.414957 7.245641 8.406656 9.356276 8.574542 7.585350 7.978906 6.199177 5.980319 4.757183 4.822364 5.832126 3.706448 3.676131 4.673474 2.539951 2.913999 4.308593 4.969303 5.123245 6.187293 4.900946 3.718173 4.015923 2.471050 1.347439 2.110577 0.000000 7.534479 7.209523 8.260195 9.266984 8.248067 7.144688 7.406329 5.820352 5.853952 4.796708 5.181966 6.246402 4.260419 4.525889 5.571686 3.525239 3.998207 5.392385 6.043056 6.174704 7.246550 5.853623 4.588236 4.696584 3.455961 2.117152 2.442481 1.084252 0.000000 6.172837 6.136393 7.382015 8.263508 7.742017 6.917189 7.482232 5.498010 4.994241 3.654482 3.463148 4.433578 2.278528 2.336747 3.391011 1.501288 2.547785 3.854112 4.226972 4.972471 5.946266 5.150690 4.251442 4.847844 2.857895 2.410696 3.402700 1.440315 2.189736 0.000000 4.863395 4.781942 6.024834 6.908754 6.418800 5.663984 6.312403 4.248312 3.644818 2.296933 2.294136 3.348387 1.460079 2.368838 3.412119 2.311297 3.668269 4.821043 4.941421 6.067863 6.963160 6.408314 5.587531 6.205424 4.193065 3.724913 4.653517 2.564241 2.899732 1.357588 0.000000 4.137252 3.769584 4.871588 5.846597 5.075902 4.226774 4.845530 2.807257 2.445185 1.399688 2.346924 3.381029 2.358704 3.652283 4.603583 3.777816 5.127309 6.286832 6.364845 7.534004 8.429814 7.832498 6.933704 7.455047 5.544309 4.848693 5.632553 3.541842 3.441514 2.693180 1.467744 0.000000 4.908615 4.260770 5.071490 6.135046 4.874579 3.740017 4.069578 2.439710 2.837954 2.428690 3.676830 4.651485 3.742387 4.962604 5.956044 4.868097 6.086944 7.353606 7.559805 8.513149 9.472997 8.627299 7.573931 7.924166 6.232081 5.253935 5.823038 3.909385 3.404696 3.541425 2.630365 1.398801 0.000000 5.979684 5.345065 6.127368 7.198403 5.832205 4.611336 4.755172 3.419292 3.922372 3.414174 4.508694 5.541300 4.298634 5.316157 6.369817 4.938197 5.974948 7.320293 7.678295 8.365450 9.379424 8.304110 7.141841 7.357400 5.872756 4.715562 5.119609 3.424394 2.681633 3.474691 2.958463 2.163103 1.084420 0.000000 4.620858 3.742406 4.220039 5.305694 3.729791 2.472756 2.692483 1.414155 2.455026 2.784611 4.250299 5.044440 4.689794 6.043764 6.961146 6.127755 7.406658 8.633509 8.759439 9.832369 10.767745 9.993072 8.953690 9.300883 7.607208 6.630741 7.167756 5.288030 4.731641 4.875554 3.828520 2.399608 1.381050 2.140270 0.000000 5.557175 4.602468 4.842015 5.908265 4.056038 2.687647 2.449552 2.155241 3.431957 3.869833 5.333969 6.125373 5.721949 7.035780 7.984480 7.007355 8.214296 9.492115 9.689960 10.637891 11.607638 10.692533 9.575356 9.819982 8.272881 7.171073 7.574124 5.860457 5.142603 5.666511 4.750092 3.385966 2.139611 2.463680 1.085262 0.000000 4.544946 3.681210 2.427086 2.631756 1.396926 2.425874 2.672480 3.727038 4.228669 5.633860 6.707723 6.713189 7.879345 9.323871 9.868567 9.977854 11.416730 12.384262 12.159542 13.727417 14.492864 14.205682 13.374552 13.892308 11.981789 11.255224 11.931040 9.917436 9.539229 9.123998 7.807728 6.446777 6.139763 7.035897 4.898146 5.006428 0.000000 5.386382 4.450154 3.295510 3.602662 2.037868 2.591357 2.421914 4.000052 4.771146 6.151361 7.341236 7.451948 8.438105 9.897452 10.511674 10.450926 11.867928 12.902693 12.745834 14.222429 15.030373 14.620397 13.719487 14.172335 12.335477 11.511946 12.116907 10.165496 9.691134 9.490092 8.215441 6.798099 6.296035 7.093689 4.969513 4.864882 1.009705 0.000000 4.637281 3.935953 2.592011 2.407707 2.038889 3.253050 3.594093 4.451435 4.733280 6.124968 7.057583 6.926182 8.295380 9.710245 10.171880 10.458498 11.908476 12.807936 12.513565 14.168296 14.888488 14.717933 13.946660 14.510864 12.552471 11.900011 12.619086 10.574777 10.258159 9.701363 8.363429 7.062606 6.883232 7.820361 5.699533 5.882176 1.009768 1.667437 0.000000 12.087432 12.341081 13.669695 14.424223 14.193800 13.419790 13.965121 12.000374 11.385369 9.987911 9.257480 9.838936 7.918330 6.674097 6.742139 5.672356 4.217500 3.691555 4.558801 2.428036 2.658450 1.393574 2.425258 2.654822 3.706235 4.895794 4.954912 6.129422 7.012798 6.503425 7.782212 9.193563 9.937726 9.553054 11.311516 11.972497 15.586164 15.986651 16.104040 0.000000 12.493151 12.817239 14.161559 14.869332 14.758345 14.044840 14.635751 12.626959 11.933257 10.528979 9.695067 10.193411 8.380505 7.058034 6.985420 6.185871 4.743910 3.963554 4.664614 2.595911 2.421928 2.039591 3.276520 3.605678 4.455384 5.731399 5.865361 6.913323 7.839197 7.156865 8.385203 9.824052 10.646404 10.322051 12.009176 12.713321 16.152429 16.599220 16.643027 1.009223 0.000000 12.629631 12.815022 14.121645 14.919316 14.564690 13.720504 14.202778 12.305771 11.788406 10.407801 9.788020 10.438388 8.438189 7.279366 7.452136 6.175707 4.747437 4.441664 5.379603 3.282206 3.611805 2.040286 2.595410 2.418222 3.976494 4.954013 4.803949 6.260055 7.043811 6.828595 8.152089 9.513992 10.143276 9.664137 11.523608 12.113965 15.947327 16.304161 16.514150 1.009225 1.670929 0.000000 C24H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999999 AuxInfo=1/0/N:26,35,20,3,28,33,18,2,23,6,14,11,25,8,13,22,5,17,9,30,32,16,10,31,40,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HNHHNHH/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s5;s37;s37;s22;s40;s40;/rC:4.0018,-2.5587,.0099;4.4373,-1.5655,.0068;5.793,-1.4266,.0117;6.432,-2.3043,.0292;6.3993,-.1353,.0041;5.5972,.9788,.0011;6.0447,1.969,-.0001;4.1818,.8707,.0059;3.581,-.4281,.005;2.1774,-.5082,.0033;1.2908,-1.7004,.0019;1.6356,-2.7269,.0029;.0083,-1.2715,-.0005;-1.3756,-1.7481,-.0027;-1.6908,-2.7817,-.0034;-2.1676,-.6437,-.0043;-3.6155,-.4943,-.0065;-4.4973,-1.5776,-.008;-4.0996,-2.587,-.0092;-5.8689,-1.3951,-.0077;-6.5318,-2.2546,-.0163;-6.413,-.1034,-.0033;-5.5416,.9864,-.0047;-5.9482,1.9943,-.0109;-4.1582,.8093,-.0058;-3.2779,1.9785,-.0054;-3.7534,2.9547,-.0069;-1.9337,1.8854,-.0038;-1.3173,2.7774,-.0038;-1.3089,.5877,-.0028;-.0113,.1885,-.0005;1.3837,.6447,.002;1.9756,1.9121,.0027;1.3641,2.8077,.002;3.3527,2.0163,.0048;3.8206,2.9955,.0059;7.7924,-.0518,.0641;8.1754,.8386,-.2189;8.2829,-.8182,-.3738;-7.7927,.0854,-.0574;-8.3461,-.6809,.2961;-8.1202,.9747,.2896; 0.9583471 0.0776292 0.0718217 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 620 RedAO= T EigKep= 1.24D-06 NBF= 620 NBsUse= 605 1.00D-06 EigRej= 9.49D-07 NBFU= 605 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= 624 624 624 624 624 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1033.48110964166 -1033.48110964 1 1.029429605865e+03 -6.327173387825e+03 2.300707426282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420910446 LenY= 13420492484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13077 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.56% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.51D-14 1.00D-09 XBig12= 7.32D+02 1.65D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.51D-14 1.00D-09 XBig12= 5.45D+01 8.51D-01. 126 vectors produced by pass 2 Test12= 4.51D-14 1.00D-09 XBig12= 2.19D+00 1.88D-01. 126 vectors produced by pass 3 Test12= 4.51D-14 1.00D-09 XBig12= 2.60D-02 1.46D-02. 126 vectors produced by pass 4 Test12= 4.51D-14 1.00D-09 XBig12= 1.61D-04 8.21D-04. 126 vectors produced by pass 5 Test12= 4.51D-14 1.00D-09 XBig12= 7.69D-07 4.92D-05. 121 vectors produced by pass 6 Test12= 4.51D-14 1.00D-09 XBig12= 3.11D-09 2.87D-06. 31 vectors produced by pass 7 Test12= 4.51D-14 1.00D-09 XBig12= 1.22D-11 1.53D-07. 3 vectors produced by pass 8 Test12= 4.51D-14 1.00D-09 XBig12= 4.88D-14 1.58D-08. 2 vectors produced by pass 9 Test12= 4.51D-14 1.00D-09 XBig12= 2.12D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 913 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 702.117 -25.920 277.979 0.018 -0.098 136.988 743.140 -59.706 419.021 1.666 -0.410 198.394 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT55675.900S 2024-11-26T12:24:12.000 -14.76116 -14.75663 -10.59149 -10.58594 -10.56199 -10.55747 -10.55651 -10.55406 -10.55140 -10.54985 -10.54935 -10.54924 -10.54860 -10.54850 -10.54707 -10.54679 -10.54625 -10.54501 -10.54424 -10.54407 -10.54346 -10.53963 -10.53960 -10.53805 -10.53472 -10.53400 -1.03968 -1.03456 -1.00658 -0.97901 -0.95771 -0.92391 -0.90713 -0.89275 -0.85442 -0.84912 -0.83800 -0.83005 -0.80287 -0.77085 -0.75048 -0.71648 -0.71268 -0.70589 -0.67943 -0.65969 -0.65230 -0.62032 -0.61348 -0.60395 -0.59894 -0.59123 -0.58376 -0.56574 -0.55052 -0.54153 -0.53343 -0.51954 -0.50885 -0.50046 -0.49665 -0.49171 -0.48953 -0.48507 -0.47874 -0.47475 -0.47146 -0.45652 -0.45121 -0.44580 -0.43742 -0.43154 -0.42035 -0.40303 -0.39912 -0.39489 -0.38778 -0.37815 -0.37320 -0.36360 -0.35273 -0.31892 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2.35751 2.37514 2.38643 2.38941 2.39856 2.40542 2.41911 2.42563 2.42699 2.43770 2.44660 2.45845 2.46250 2.49062 2.50491 2.51226 2.54701 2.57303 2.57574 2.60019 2.61359 2.63109 2.63201 2.64272 2.66030 2.66892 2.67668 2.69375 2.71232 2.73684 2.74376 2.75704 2.76757 2.77363 2.80778 2.80989 2.81540 2.82411 2.84445 2.84822 2.86091 2.87162 2.89374 2.90220 2.93042 2.93470 2.93646 2.95492 2.95824 2.96272 2.97176 2.97989 3.01669 3.02729 3.05220 3.06363 3.08548 3.09452 3.09906 3.11620 3.12266 3.13726 3.13936 3.15624 3.18164 3.21673 3.25339 3.27432 3.28700 3.29163 3.30650 3.33712 3.34385 3.36399 3.36617 3.37518 3.39283 3.40073 3.40937 3.41686 3.42632 3.43182 3.44116 3.44476 3.45799 3.48355 3.49421 3.50631 3.51449 3.53769 3.57064 3.59483 3.60482 3.63681 3.65578 3.68693 3.72576 3.73464 3.74590 3.78908 3.86500 3.88410 3.94915 3.95536 3.99004 3.99738 4.06190 4.07010 4.09017 4.16784 4.26079 4.26298 4.27286 4.43282 4.59842 4.66725 4.67899 4.77729 4.81587 4.82229 4.83681 4.83806 4.87136 23.36782 23.50008 23.66976 23.74260 23.77631 23.84086 23.90215 23.90939 23.95884 23.99097 24.01292 24.06129 24.10226 24.11601 24.14406 24.15191 24.17844 24.21311 24.21935 24.22412 24.23160 24.26208 24.28525 24.33615 35.60386 35.60555 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 H C C H C C H C C C C H C C H C C C H C H C C H C C H C H C C C C H C H N H H N H H 0.263963 -0.546214 -0.712440 0.231402 -0.957468 -0.347099 0.236444 1.172201 0.618560 0.472147 -0.329788 0.275009 -0.020697 -0.344536 0.263737 0.482589 0.485527 -0.248664 0.265498 -0.511885 0.229410 -1.028011 -0.460405 0.240137 0.893871 -0.572169 0.255680 -0.645925 0.269004 0.334861 -0.077616 0.738079 -0.830513 0.264501 -0.766250 0.253065 -0.585380 0.331261 0.327092 -0.581196 0.330929 0.331294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 5 6 8 9 10 11 13 14 16 17 18 20 22 23 25 26 28 30 31 32 33 35 37 40 C C C C C C C C C C C C C C C C C C C C C C C C N N -0.282252 -0.481038 -0.957468 -0.110655 1.172201 0.618560 0.472147 -0.054780 -0.020697 -0.080800 0.482589 0.485527 0.016834 -0.282475 -1.028011 -0.220268 0.893871 -0.316489 -0.376921 0.334861 -0.077616 0.738079 -0.566012 -0.513185 0.072973 0.081026 0.00000 -2.77962792e-01 -1.18856752e-02 -9.23568550e-03 7.02117008e+02 -2.59195412e+01 2.77979397e+02 1.79340197e-02 -9.84096194e-02 1.36988402e+02 -0.0009 0.0005 0.0008 2.2388 4.1865 13.1705 23.8217 54.5087 67.8227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8180 54.5074 67.8195 73.8730 109.1432 139.1652 175.5753 182.6827 191.6460 194.4411 240.0911 268.0158 268.7662 282.1881 300.6437 337.2123 350.5219 352.1667 409.7941 416.4097 422.0332 427.8173 451.2861 484.8942 493.2809 510.0419 515.1884 531.3539 558.8458 573.0234 583.2815 595.0224 610.4168 612.9303 629.7305 639.8650 656.6834 673.5452 686.0669 708.0178 736.3653 744.8709 746.9151 761.9970 806.2450 814.1355 817.8583 822.2890 830.7704 832.8765 840.5143 856.2433 882.9035 890.6844 906.6497 917.2794 966.2520 969.1778 972.9235 974.0439 979.8901 1004.8076 1015.9570 1028.1785 1071.2741 1115.9853 1127.4375 1140.2212 1169.4540 1178.3478 1186.0910 1195.6879 1202.5876 1211.0149 1232.2317 1259.9306 1274.9819 1278.2958 1293.8589 1316.7543 1339.1677 1350.4804 1356.7887 1368.8295 1391.3280 1415.7676 1435.6802 1453.1775 1475.5665 1504.7377 1526.1845 1542.7253 1585.2551 1611.1958 1634.5755 1637.3558 1657.2524 1663.7633 1679.1296 1689.9644 1700.9344 1709.6043 1714.2627 1721.5818 3186.3910 3186.7903 3195.0876 3196.0891 3196.9456 3200.2173 3215.5398 3218.0193 3218.9751 3222.4994 3244.4457 3264.1422 3593.8794 3599.5746 3692.0152 3698.9720 6.2796 4.4239 5.0613 5.6769 4.7338 4.5674 3.6871 5.3807 5.2731 6.5622 3.6241 1.0891 1.0554 4.3737 4.3583 3.3867 4.4814 4.4354 4.9848 6.5882 3.1422 2.9582 3.7229 4.5687 5.0908 6.3750 2.9229 2.9904 4.4872 1.8843 6.3390 2.1489 3.7845 2.7943 4.8703 2.3296 3.6985 3.2523 3.4121 3.2276 5.7283 5.6011 3.7797 4.9532 1.7188 3.4921 1.6343 5.2123 1.7305 1.5216 1.5642 5.5941 1.6042 1.5803 1.5707 5.5608 2.9108 1.3343 3.1395 1.3325 1.3089 1.3064 4.2720 3.1279 3.5492 1.4980 1.4034 1.9230 1.5854 1.2889 1.3005 1.3922 1.7791 1.5554 2.2946 2.2903 2.0104 2.3023 2.2286 2.2219 2.3143 4.1352 4.0828 3.7928 2.5168 3.3094 2.5469 3.1771 4.3723 3.7915 3.0450 3.3855 4.8575 8.2746 6.6092 6.7919 6.2210 6.3944 8.1703 4.1548 1.8523 1.3257 2.9109 3.8915 1.0904 1.0905 1.0879 1.0881 1.0875 1.0878 1.0943 1.0949 1.0954 1.0957 1.0952 1.0954 1.0484 1.0483 1.0982 1.0988 0.0021 0.0077 0.0137 0.0183 0.0332 0.0521 0.0670 0.1058 0.1141 0.1462 0.1231 0.0461 0.0449 0.2052 0.2321 0.2269 0.3244 0.3241 0.4932 0.6731 0.3297 0.3190 0.4467 0.6329 0.7298 0.9771 0.4571 0.4974 0.8257 0.3645 1.2706 0.4483 0.8308 0.6185 1.1379 0.5620 0.9397 0.8693 0.9463 0.9533 1.8301 1.8310 1.2424 1.6945 0.6583 1.3637 0.6441 2.0765 0.7037 0.6219 0.6511 2.4164 0.7368 0.7387 0.7607 2.7567 1.6012 0.7384 1.7509 0.7448 0.7405 0.7771 2.5979 1.9482 2.3998 1.0992 1.0511 1.4731 1.2775 1.0544 1.0780 1.1727 1.5159 1.3439 2.0528 2.1421 1.9254 2.2165 2.1981 2.2697 2.4453 4.4435 4.4283 4.1871 2.8705 3.9082 3.0930 3.9529 5.6089 5.0581 4.1788 4.7473 7.1923 12.6558 10.4042 10.7281 10.0667 10.4288 13.5723 6.9913 3.1574 2.2829 5.0400 6.7956 6.5225 6.5248 6.5433 6.5485 6.5485 6.5639 6.6667 6.6805 6.6876 6.7037 6.7923 6.8764 7.9782 8.0026 8.8202 8.8575 1.5762 0.4300 0.2677 0.8778 1.3614 1.2412 0.9905 0.0766 0.2072 0.0285 14.2912 5.6684 45.3984 8.4628 0.3110 2.2633 0.8823 0.3494 15.6615 3.7559 12.7117 0.5198 0.0118 23.7541 9.4546 0.3550 11.7055 23.2857 37.5500 468.1415 10.9203 102.2423 65.4034 210.4644 11.9511 168.9681 49.6267 32.3248 1.3808 20.3890 13.5973 0.0265 0.9890 0.6739 1.2086 4.5674 2.5096 4.3952 19.2106 54.8570 27.9117 21.5232 53.1232 55.5899 18.5936 12.5138 11.4833 0.5116 2.2112 0.0890 0.2114 0.1647 8.9106 1.1707 3.7655 3.8624 3.6958 10.5752 19.2762 3.7815 1.6871 46.7353 24.9654 80.3110 6.9774 0.9970 2.7220 27.9291 103.7572 28.5014 51.4459 104.5103 0.8613 52.1137 28.0633 0.9389 3.1002 45.4642 41.8280 28.1619 52.1763 105.4025 42.9011 2.3342 2.6404 34.3956 48.2755 2.9664 51.9914 102.9416 9.3267 268.9598 1.6892 410.2403 21.4533 23.4436 12.1965 13.9413 6.3906 9.4471 11.3938 11.7170 3.1798 24.0487 7.2717 6.2634 36.7257 45.4222 14.4492 16.8023 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 0.17 0.00 0.00 0.16 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 0.12 0.00 0.00 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