Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 47 47 102 103 496 (5D, 7F) def2SVP 135 135 C1[X(C19H18BN4O5)] C1[X(C19H18BN4O5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 375.0380999999998 0 2 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;38,42,31,33,32,36,37,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1;3.3,4.3,5.3,6.1,7.1/rA:47nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHC3C3C3OOO1O1CHHHCHHHHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s31;s32;s33;s33;s32;s35;s38;s38;s38;s34;s42;s42;s42;s31;s3;/rC:.0004,1.5877,1.8848;.0005,2.7753,2.3008;.0001,-1.4179,1.3997;-1.3328,.8687,1.6143;1.3334,.8684,1.6142;1.3627,-.4929,1.2789;-1.3622,-.4926,1.279;2.5327,1.579,1.6848;3.7182,.9361,1.3274;3.6737,-.3968,.8979;2.5088,-1.0654,.8736;2.5419,2.6011,2.0013;4.6515,1.457,1.3766;4.5739,-.8862,.5895;-3.6733,-.3962,.8983;-3.7176,.9367,1.3277;-2.5319,1.5794,1.685;-2.5085,-1.065,.8739;-2.5409,2.6015,2.0015;-4.5736,-.8854,.59;-4.6508,1.4578,1.3771;0,-2.5616,.2104;-.7071,-4.5276,-.3251;.7067,-4.5277,-.3252;-1.3378,-5.3919,-.3362;1.3373,-5.3921,-.3363;1.1163,-3.2361,-.3611;1.9677,-2.8569,-.7234;-1.1165,-3.2359,-.361;-1.9679,-2.8565,-.7232;-.0004,2.0889,-1.3195;-1.214,1.3955,-1.4203;1.2133,1.3956,-1.4203;-2.4524,2.1029,-1.3174;2.4517,2.1033,-1.3174;1.2134,.1503,-1.6013;-1.2139,.1501,-1.6013;3.4483,1.4355,-2.0957;4.3749,1.965,-2.0187;3.5763,.4377,-1.731;3.1395,1.4041,-3.1196;-3.449,1.4351,-2.0957;-4.3757,1.9644,-2.0187;-3.1401,1.4037,-3.1197;-3.5769,.4373,-1.731;-.0004,3.1478,-1.1656;.0001,-1.9422,2.4568; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=18_p_2COOMe.log chk=18_p_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 R48 R49 R50 R51 R52 R53 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 14 15 15 15 15 16 16 17 20 22 22 23 23 23 24 24 27 29 31 31 31 32 32 33 33 34 35 38 38 38 42 42 42 2 4 5 6 7 22 47 7 17 6 8 11 18 9 12 10 13 11 14 40 40 16 18 20 45 17 21 19 45 27 29 24 25 29 26 27 28 30 32 33 46 34 37 35 36 42 38 39 40 41 43 44 45 1.2584 1.5386 1.5386 1.6513 1.6513 1.65 1.18 1.4023 1.3957 1.4023 1.3957 1.3437 1.3437 1.3952 1.07 1.4011 1.07 1.3434 1.07 2.7599 2.8517 1.4011 1.3434 1.07 2.7599 1.3952 1.07 1.07 2.8513 1.424 1.424 1.4139 1.07 1.3554 1.07 1.3554 1.0 1.0 1.4014 1.4014 1.07 1.43 1.2584 1.43 1.2584 1.43 1.43 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 9 11 11 6 16 16 16 18 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 32 32 33 31 31 34 31 31 35 32 33 35 35 35 39 39 40 10 14 34 34 34 43 43 44 15 20 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 15 15 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 34 35 38 38 38 38 38 38 40 40 42 42 42 42 42 42 45 45 4 5 5 7 22 47 22 47 47 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 40 14 40 10 18 20 45 20 45 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 33 46 46 34 37 37 35 36 36 42 38 39 40 41 40 41 41 38 38 43 44 45 44 45 45 42 42 119.9478 119.9478 120.087 111.1947 109.6117 108.3261 109.6117 108.3261 109.7405 120.9231 119.836 119.2356 120.9231 119.836 119.2356 120.6047 119.1536 120.234 120.6047 119.1536 120.234 118.8512 120.576 120.5715 119.3337 120.3325 120.3333 120.4373 119.7817 90.311 119.7809 95.8927 121.4734 120.4373 119.7817 90.3332 119.7809 95.8966 119.3337 120.3333 120.3325 118.8512 120.576 120.5715 121.4734 128.1356 128.1356 103.2574 126.1115 107.5849 126.2586 126.1115 107.5849 126.2586 101.7619 129.2861 128.9231 101.7619 129.2861 128.9231 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 127.6483 138.7694 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 127.623 138.7451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2 2 5 5 2 2 4 4 7 7 22 22 47 47 6 6 22 22 47 47 6 6 7 7 47 47 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 8 13 13 13 9 14 40 9 11 18 18 20 20 45 45 16 20 45 16 18 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 26 33 33 46 46 32 32 46 46 31 37 31 36 32 32 32 33 33 33 35 35 39 39 41 41 34 34 43 43 44 44 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 32 32 33 33 34 34 34 35 35 35 38 38 38 38 38 38 42 42 42 42 42 42 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 10 10 11 11 11 40 40 16 16 16 16 16 16 18 18 18 45 45 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 27 32 32 32 32 33 33 33 33 34 34 35 35 42 42 42 38 38 38 40 40 40 40 40 40 45 45 45 45 45 45 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 40 11 14 40 6 6 6 38 38 17 21 17 21 17 21 7 7 7 42 42 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 28 34 37 34 37 35 36 35 36 42 42 38 38 43 44 45 39 40 41 10 14 10 14 10 14 15 20 15 20 15 20 -173.6091 7.2311 7.9052 -171.2545 173.6092 -7.2311 -7.9052 171.2545 24.9257 -156.0764 146.2803 -34.7217 -94.0012 84.9967 -24.9257 156.0764 -146.2803 34.7217 94.0012 -84.9967 33.4606 -155.7639 155.7639 -33.4606 -85.3878 85.3878 9.8396 -171.1732 -170.9956 7.9915 174.7081 -4.8867 -4.4659 175.9393 -9.8396 171.1732 170.9956 -7.9915 -174.7081 4.8867 4.4659 -175.9393 -172.6144 6.3874 172.6144 -6.3874 0.5305 -179.736 -179.0643 0.6691 -2.282 177.8651 94.7411 177.9846 -1.8683 -84.9924 -1.2152 178.6377 -95.0554 -8.9325 111.7217 2.282 -177.9846 -177.8651 1.8683 -94.7587 84.9747 1.2152 -178.6377 95.0836 8.9265 -111.7306 -0.5305 179.0643 179.7361 -0.6691 132.0308 -49.813 -40.5263 137.63 -132.0308 49.813 40.5263 -137.63 0.0 177.6769 -177.6769 0.0 -25.0328 153.1329 157.2946 -24.5397 25.0328 -153.1329 -157.2946 24.5397 -179.9999 0.0001 0.0 179.9999 179.9999 -0.0001 0.0001 -179.9999 150.0 -30.0 -150.0 30.0 -180.0 -60.0 60.0 -180.0 -60.0 60.0 -41.8296 -67.9805 78.1704 52.0195 -161.8296 172.0195 41.8108 67.9541 -78.1892 -52.0459 161.8108 -172.0459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 496 A 851 525 2918.5812315270 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 32 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00309 0.00440 0.00544 0.00793 0.00864 0.00916 0.00997 0.01176 0.01205 0.01275 0.01388 0.01406 0.01517 0.01687 0.01699 0.01726 0.01885 0.01891 0.01981 0.02035 0.02055 0.02064 0.02100 0.02103 0.02119 0.02149 0.02189 0.02351 0.02877 0.03208 0.03550 0.03653 0.03986 0.04223 0.04572 0.04754 0.04835 0.05058 0.05597 0.05662 0.05991 0.06590 0.06901 0.07805 0.07978 0.08704 0.09013 0.11272 0.11585 0.12984 0.13163 0.14458 0.14540 0.14725 0.15271 0.15816 0.15841 0.15963 0.15991 0.15997 0.16000 0.16003 0.16029 0.16934 0.17599 0.18301 0.18420 0.18909 0.19784 0.20695 0.21621 0.21816 0.22288 0.22333 0.22864 0.23064 0.23767 0.24125 0.24712 0.24799 0.24896 0.24960 0.25005 0.25094 0.25163 0.25910 0.28124 0.28436 0.29054 0.34035 0.35067 0.35355 0.35623 0.36237 0.36968 0.37155 0.37222 0.37230 0.37230 0.37230 0.37230 0.37232 0.37237 0.37268 0.37291 0.38238 0.38816 0.39256 0.40590 0.40765 0.40840 0.41442 0.42124 0.42398 0.43688 0.44463 0.45006 0.45333 0.45570 0.46156 0.46172 0.47204 0.48304 0.48946 0.49424 0.50814 0.52441 0.54742 0.55359 0.55504 0.57363 0.80290 0.80891 0.81961 -1.15584424e-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 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.30005 2.82762 2.82761 3.03124 3.03120 3.01629 2.33324 2.66146 2.64088 2.66145 2.64088 2.55694 2.55695 2.62124 2.06403 2.63574 2.06208 2.51263 2.07186 5.33294 5.06948 2.63574 2.51261 2.07185 5.33447 2.62123 2.06208 2.06403 5.06627 2.52528 2.52523 2.57200 2.04930 2.60042 2.04930 2.60045 1.94099 1.94103 2.77233 2.77231 2.06097 2.53477 2.28008 2.53471 2.28009 2.67440 2.67440 2.06993 2.07671 2.07987 2.06993 2.07988 2.07669 2.10216 2.10219 2.07758 1.96063 1.96035 1.85195 1.96048 1.85196 1.86908 2.13059 2.06105 2.09125 2.13061 2.06104 2.09125 2.10167 2.08336 2.09659 2.10166 2.08338 2.09658 2.07688 2.07311 2.13319 2.05522 2.12431 2.10355 2.16079 2.09303 1.91270 2.02935 1.52316 2.08417 2.16078 2.09303 1.91080 2.02935 1.52709 2.05522 2.10355 2.12431 2.07688 2.07311 2.13319 2.08418 2.21493 2.21502 1.85323 2.28244 1.85663 2.14388 2.28243 1.85660 2.14391 1.92893 2.05788 2.29029 1.92894 2.05788 2.29034 2.15344 2.06293 2.06290 1.91852 2.20969 2.15484 1.91859 2.20967 2.15479 2.02460 2.02447 1.85460 1.93360 1.93120 1.92367 1.92587 1.89506 1.87500 2.13254 1.85462 1.93107 1.93377 1.92580 1.92377 1.89498 1.87360 2.13205 -3.08341 0.08429 0.11183 -3.00366 3.08314 -0.08435 -0.11209 3.00360 0.34975 -2.85172 2.57995 -0.62152 -1.66654 1.41518 -0.35000 2.85158 -2.58013 0.62145 1.66628 -1.41532 0.45513 -2.68390 2.68541 -0.45361 -1.57128 1.57288 0.13564 -3.06640 -3.03250 0.04865 3.10995 -0.03292 -0.00615 3.13417 -0.13513 3.06679 3.03280 -0.04846 -3.11011 0.03275 0.00618 -3.13414 -3.02863 0.05326 3.02828 -0.05350 0.02907 -3.12794 -3.11384 0.01234 -0.02531 3.10865 1.72389 3.13150 -0.01772 -1.40249 -0.01661 3.13236 -1.96860 -0.31245 1.87002 0.02546 -3.13153 -3.10855 0.01765 -1.72741 1.39879 0.01668 -3.13225 1.96911 0.31534 -1.86834 -0.02926 3.11365 3.12792 -0.01235 -3.11219 -0.07563 0.02727 3.06382 3.11198 0.07492 -0.02747 -3.06454 0.00001 3.11785 -3.11815 -0.00031 0.01739 3.03609 -3.10308 -0.08438 -0.01687 -3.03496 3.10332 0.08522 -2.94159 0.18225 0.10305 -3.05629 2.94170 -0.18214 -0.10294 3.05640 3.09501 -0.02950 -3.09512 0.02939 3.04200 -1.15048 0.95224 -3.04481 -0.95528 1.14752 -1.03289 -1.36879 1.01475 0.67885 3.12615 2.79025 1.03091 1.36573 -1.01692 -0.68210 -3.12824 -2.79342 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00004 0.00004 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 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0.00013 -0.00010 0.00013 -0.00018 0.00005 -0.00013 -0.00013 0.00004 0.00004 0.00015 0.00010 0.00030 0.00024 0.00000 -0.00019 -0.00014 -0.00034 0.00016 0.00021 -0.00037 -0.00018 0.00006 0.00006 0.00015 -0.00009 -0.00013 -0.00006 -0.00011 -0.00013 -0.00017 -0.00020 -0.00015 -0.00017 -0.00004 -0.00003 0.00008 0.00009 0.00006 0.00007 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00039 0.00110 -0.00000 -0.00000 0.00003 0.00038 0.00000 0.00000 0.00000 0.00094 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00007 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00005 -0.00006 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 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-0.00005 -0.00002 0.00024 0.00061 0.00049 0.00001 0.00003 0.00005 0.00006 0.00032 0.00033 0.00005 0.00002 -0.00020 -0.00045 -0.00036 -0.00005 -0.00005 -0.00007 -0.00007 0.00004 0.00015 0.00007 0.00018 0.00015 -0.00014 0.00012 -0.00016 -0.00001 0.00009 0.00019 0.00030 -0.00027 0.00008 -0.00009 0.00026 -0.00023 -0.00036 -0.00014 -0.00027 -0.00034 -0.00032 -0.00005 -0.00003 0.00039 0.00028 0.00010 -0.00001 0.00007 0.00005 -0.00034 -0.00024 -0.00027 -0.00029 -0.00030 0.00028 0.00032 0.00032 -0.00062 -0.00069 -0.00066 -0.00073 -0.00060 -0.00067 0.00049 0.00053 0.00055 0.00059 0.00048 0.00051 2.30004 2.82763 2.82761 3.03124 3.03119 3.01631 2.33320 2.66146 2.64087 2.66145 2.64087 2.55693 2.55693 2.62124 2.06403 2.63573 2.06208 2.51263 2.07189 5.33333 5.07058 2.63574 2.51261 2.07187 5.33485 2.62124 2.06208 2.06403 5.06720 2.52526 2.52523 2.57198 2.04930 2.60042 2.04930 2.60046 1.94099 1.94101 2.77234 2.77231 2.06098 2.53473 2.28009 2.53470 2.28010 2.67447 2.67448 2.06992 2.07670 2.07986 2.06992 2.07988 2.07668 2.10216 2.10218 2.07759 1.96068 1.96029 1.85200 1.96043 1.85200 1.86907 2.13060 2.06104 2.09124 2.13062 2.06102 2.09125 2.10167 2.08335 2.09659 2.10166 2.08336 2.09659 2.07688 2.07311 2.13319 2.05522 2.12431 2.10356 2.16079 2.09299 1.91261 2.02938 1.52291 2.08417 2.16078 2.09299 1.91069 2.02938 1.52692 2.05522 2.10356 2.12430 2.07687 2.07311 2.13320 2.08417 2.21493 2.21504 1.85321 2.28246 1.85661 2.14387 2.28245 1.85661 2.14389 1.92894 2.05787 2.29030 1.92897 2.05793 2.29030 2.15345 2.06293 2.06290 1.91855 2.20968 2.15481 1.91860 2.20965 2.15479 2.02458 2.02449 1.85453 1.93361 1.93118 1.92372 1.92589 1.89507 1.87481 2.13217 1.85456 1.93107 1.93372 1.92582 1.92384 1.89499 1.87340 2.13172 -3.08357 0.08412 0.11154 -3.00396 3.08326 -0.08424 -0.11185 3.00384 0.34955 -2.85201 2.57967 -0.62189 -1.66683 1.41479 -0.34985 2.85178 -2.57990 0.62173 1.66654 -1.41502 0.45524 -2.68382 2.68549 -0.45357 -1.57119 1.57293 0.13572 -3.06637 -3.03241 0.04869 3.10999 -0.03288 -0.00612 3.13420 -0.13512 3.06690 3.03281 -0.04836 -3.11021 0.03268 0.00609 -3.13421 -3.02857 0.05323 3.02815 -0.05358 0.02909 -3.12788 -3.11385 0.01237 -0.02526 3.10868 1.72355 3.13152 -0.01773 -1.40286 -0.01665 3.13234 -1.96836 -0.31184 1.87051 0.02547 -3.13151 -3.10850 0.01771 -1.72709 1.39912 0.01673 -3.13223 1.96891 0.31489 -1.86870 -0.02932 3.11360 3.12786 -0.01241 -3.11215 -0.07548 0.02734 3.06400 3.11214 0.07478 -0.02735 -3.06470 -0.00000 3.11794 -3.11796 -0.00002 0.01713 3.03617 -3.10316 -0.08412 -0.01710 -3.03533 3.10318 0.08495 -2.94193 0.18193 0.10300 -3.05632 2.94209 -0.18186 -0.10285 3.05639 3.09509 -0.02945 -3.09546 0.02915 3.04173 -1.15076 0.95194 -3.04452 -0.95496 1.14783 -1.03351 -1.36948 1.01409 0.67812 3.12555 2.78958 1.03140 1.36626 -1.01637 -0.68152 -3.12776 -2.79291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001639 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.352073e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 14 15 15 15 15 16 16 17 20 22 22 23 23 23 24 24 27 29 31 31 31 32 32 33 33 34 35 38 38 38 42 42 42 2 4 5 6 7 22 47 7 17 6 8 11 18 9 12 10 13 11 14 40 40 16 18 20 45 17 21 19 45 27 29 24 25 29 26 27 28 30 32 33 46 34 37 35 36 42 38 39 40 41 43 44 45 1.2171 1.4963 1.4963 1.6041 1.604 1.5962 1.2347 1.4084 1.3975 1.4084 1.3975 1.3531 1.3531 1.3871 1.0922 1.3948 1.0912 1.3296 1.0964 2.8221 2.6827 1.3948 1.3296 1.0964 2.8229 1.3871 1.0912 1.0922 2.681 1.3363 1.3363 1.361 1.0844 1.3761 1.0844 1.3761 1.0271 1.0272 1.4671 1.467 1.0906 1.3413 1.2066 1.3413 1.2066 1.4152 1.4152 1.0954 1.0989 1.1006 1.0954 1.1006 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 9 11 11 6 16 16 16 18 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 32 32 33 31 31 34 31 31 35 32 33 35 35 35 39 39 40 10 14 34 34 34 43 43 44 15 20 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 15 15 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 34 35 38 38 38 38 38 38 40 40 42 42 42 42 42 42 45 45 4 5 5 7 22 47 22 47 47 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 40 14 40 10 18 20 45 20 45 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 33 46 46 34 37 37 35 36 36 42 38 39 40 41 40 41 41 38 38 43 44 45 44 45 45 42 42 120.4447 120.4465 119.0367 112.336 112.3196 106.1091 112.3273 106.1097 107.0901 122.0739 118.0894 119.8199 122.0749 118.0887 119.8198 120.4169 119.368 120.1258 120.4162 119.3691 120.1251 118.9967 118.7807 122.2225 117.7552 121.7142 120.5246 123.8039 119.9217 109.5897 116.2731 87.2709 119.4144 123.8037 119.9217 109.4807 116.2732 87.4958 117.7554 120.5246 121.7139 118.9964 118.7806 122.223 119.4146 126.9063 126.9112 106.1824 130.7742 106.377 122.8353 130.7737 106.3755 122.8368 110.5197 117.908 131.2239 110.5202 117.9081 131.2266 123.3828 118.1969 118.1953 109.923 126.6058 123.463 109.9269 126.6047 123.4602 116.0011 115.9938 106.2607 110.7872 110.6497 110.218 110.3445 108.5791 107.4297 122.1854 106.262 110.6419 110.7967 110.3401 110.2241 108.5745 107.3495 122.1575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 5 5 2 2 4 4 7 7 22 22 47 47 6 6 22 22 47 47 6 6 7 7 47 47 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 8 13 13 13 9 14 40 9 11 18 18 20 20 45 45 16 20 45 16 18 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 26 33 33 46 46 32 32 46 46 31 37 31 36 32 32 32 33 33 33 35 35 39 39 41 41 34 34 43 43 44 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 32 32 33 33 34 34 34 35 35 35 38 38 38 38 38 38 42 42 42 42 42 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 10 10 11 11 11 40 40 16 16 16 16 16 16 18 18 18 45 45 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 27 32 32 32 32 33 33 33 33 34 34 35 35 42 42 42 38 38 38 40 40 40 40 40 40 45 45 45 45 45 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 40 11 14 40 6 6 6 38 38 17 21 17 21 17 21 7 7 7 42 42 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 28 34 37 34 37 35 36 35 36 42 42 38 38 43 44 45 39 40 41 10 14 10 14 10 14 15 20 15 20 15 -176.6661 4.8294 6.4074 -172.097 176.651 -4.833 -6.4225 172.0934 20.0393 -163.3913 147.8204 -35.6102 -95.4857 81.0837 -20.0537 163.3832 -147.8308 35.6062 95.4709 -81.0921 26.077 -153.7759 153.8627 -25.9902 -90.0277 90.1194 7.7714 -175.6916 -173.7494 2.7876 178.1869 -1.8862 -0.3524 179.5745 -7.7424 175.7143 173.7667 -2.7766 -178.1963 1.8766 0.3543 -179.5729 -173.5279 3.0517 173.5076 -3.0656 1.6655 -179.2176 -178.41 0.7069 -1.4502 178.1126 98.7714 179.4219 -1.0153 -80.3565 -0.9515 179.4711 -112.7927 -17.9023 107.1442 1.4588 -179.4235 -178.1066 1.0111 -98.9732 80.1445 0.9557 -179.4644 112.8217 18.0675 -107.048 -1.6766 178.3991 179.2168 -0.7075 -178.3152 -4.3333 1.5623 175.5442 178.3036 4.2924 -1.574 -175.5851 0.0003 178.6394 -178.6569 -0.0178 0.9966 173.9551 -177.7932 -4.8348 -0.9663 -173.8906 177.8071 4.8828 -168.5408 10.4422 5.9045 -175.1125 168.5472 -10.4359 -5.8982 175.1187 177.3313 -1.6901 -177.3375 1.684 174.2938 -65.9174 54.5592 -174.4546 -54.7333 65.7479 -59.1801 -78.4257 58.1408 38.8952 179.115 159.8695 59.0667 78.2505 -58.2654 -39.0816 -179.2351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0461717674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0380999999998 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6.233465 1.095359 0.000000 5.694448 6.443299 4.971097 6.291284 4.458037 3.920240 5.977346 4.300311 3.542444 2.822071 3.061809 5.131517 3.936649 2.682653 7.969537 8.293076 7.505435 6.911603 7.960628 8.770092 9.289469 4.722963 5.695841 4.695914 6.580991 4.701533 3.999611 3.290188 5.684577 6.427799 3.981474 5.154689 2.608773 6.261563 2.077134 2.559549 5.394169 1.098946 1.799861 0.000000 6.429677 7.023649 6.123863 6.974513 5.455790 5.174799 6.803112 5.257520 4.738483 4.384276 4.618512 5.859002 4.991294 4.356271 8.510881 8.735939 7.993176 7.623007 8.355351 9.260804 9.629916 5.821236 6.485266 5.666554 7.205942 5.623420 5.225981 4.746287 6.552524 7.192099 3.996596 5.113251 2.685550 6.142987 2.076740 2.723757 5.386648 1.100617 1.802619 1.785995 0.000000 5.530140 6.136234 5.321056 4.454406 6.192076 6.074389 4.216611 7.290191 8.128158 7.948856 7.021455 7.638148 9.063350 8.774629 3.320609 3.644206 4.198198 3.639404 4.855197 3.395791 3.959715 5.222293 5.391143 6.232092 5.482268 7.071229 6.121882 6.748599 4.704620 4.108518 3.617339 2.338051 4.896293 1.415232 5.888544 5.299414 2.640649 7.164427 7.894492 7.485109 7.329523 0.000000 5.628648 6.058472 5.861432 4.523987 6.518366 6.591462 4.548544 7.598545 8.572001 8.536430 7.654749 7.812889 9.487378 9.431231 3.283691 3.262165 3.930911 3.959254 4.433077 3.319997 3.300011 5.995112 6.346439 7.204942 6.452114 8.085245 6.994703 7.583571 5.537394 4.836635 4.315159 3.227708 5.697148 2.017647 6.555814 6.233526 3.703641 7.894671 8.531681 8.277482 8.110967 1.095362 0.000000 6.432529 7.024529 6.131763 5.458108 6.980080 6.811182 5.179604 7.998566 8.743155 8.520160 7.632894 8.359012 9.636881 9.271102 4.384096 4.735759 5.256288 4.622229 5.856295 4.354945 4.985749 5.832021 5.678691 6.500139 5.634440 7.222374 6.566287 7.206031 5.235648 4.753041 3.997237 2.686822 5.114295 2.076649 6.143570 5.388268 2.726281 7.330255 8.110914 7.699861 7.330092 1.100623 1.802579 0.000000 5.699459 6.446701 4.980215 4.462512 6.298429 5.986409 3.926975 7.512354 8.301253 7.979151 6.921767 7.966246 9.297412 8.780287 2.822879 3.541204 4.301326 3.067335 5.131418 2.680953 3.932439 4.734070 4.706942 5.708772 4.710961 6.594505 5.697307 6.440589 4.009719 3.298165 3.981062 2.607883 5.153866 2.077244 6.261035 5.392895 2.557712 7.484241 8.276997 7.650672 7.697516 1.098939 1.799925 1.785943 0.000000 3.015658 3.601797 3.774177 3.103438 3.106136 3.389910 3.387082 3.772383 4.519427 4.633631 4.159950 4.123370 5.331668 5.501764 4.628132 4.514053 3.768178 4.155482 4.119762 5.495887 5.325986 4.232447 5.553916 5.555679 6.271643 6.274829 4.777911 4.791818 4.775041 4.786976 1.090617 2.203113 2.203082 2.460427 2.460445 3.319205 3.319232 3.875531 4.323220 4.382088 4.381336 3.875514 4.323134 4.381236 4.382271 0.000000 3.572096 4.697840 1.234695 3.198565 3.198692 2.279593 2.279587 4.386937 4.796947 4.190008 3.029395 5.222272 5.845043 4.952615 4.189924 4.796721 4.386731 3.029475 5.222046 4.952554 5.844788 2.287026 4.313620 4.313253 5.248551 5.247941 3.187716 3.310576 3.188385 3.311547 4.791501 5.054056 5.051290 5.528660 5.524083 5.302131 5.305050 6.281886 6.744118 5.823809 7.147287 6.288324 6.749144 7.154491 5.832205 4.937979 0.000000 C19H18BN4O5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0380999999998 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;38,42,31,33,32,36,37,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1;3.3,4.3,5.3,6.1,7.1/rA:47nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHC3C3C3OOO1O1CHHHCHHHHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s31;s32;s33;s33;s32;s35;s38;s38;s38;s34;s42;s42;s42;s31;s3;/rC:.002,-2.7631,-.2301;.0014,-3.8737,.2679;.0038,-.161,-1.7679;-1.2872,-2.057,-.51;1.2918,-2.0568,-.5066;1.3355,-.8019,-1.1444;-1.3294,-.8019,-1.1476;2.4778,-2.6632,-.0839;3.6814,-2.0073,-.2967;3.638,-.7486,-.8961;2.516,-.1587,-1.2975;2.4248,-3.6397,.4026;4.6344,-2.4454,.004;4.5654,-.1853,-1.0528;-3.6324,-.7488,-.9051;-3.6773,-2.0077,-.3063;-2.4742,-2.6635,-.0905;-2.5095,-.1587,-1.3034;-2.4224,-3.6401,.3959;-4.5595,-.1854,-1.064;-4.6311,-2.446,-.0082;.0038,1.4332,-1.6888;-.6766,3.5509,-1.5448;.6844,3.5509,-1.5445;-1.3848,4.3679,-1.4616;1.3927,4.3678,-1.4609;1.0724,2.2346,-1.6471;2.0002,1.7966,-1.5986;-1.0646,2.2347,-1.648;-1.9926,1.7969,-1.601;-.005,.371,1.7533;-1.2972,1.0612,1.6741;1.286,1.0635,1.6764;-2.2853,.2226,2.02;2.275,.2266,2.0239;1.467,2.2163,1.3698;-1.4796,2.2137,1.3671;3.5765,.7818,2.0507;4.2606,-.0499,2.251;3.8205,1.2507,1.0872;3.6576,1.5429,2.8416;-3.5879,.7753,2.0447;-4.271,-.0582,2.241;-3.6725,1.534,2.8375;-3.8302,1.2465,1.082;-.0043,-.6983,1.9678;.0053,-.4648,-2.9647; 0.2245080 0.1916352 0.1500035 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= 520 520 520 520 520 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 520 521 521 521 MxSgAt= 47 MxSgA2= 47. 1 0.7789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H C C C O O O O C H H H C H H H H H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 1 1 14 1 14 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 0.00186 0.00330 0.00040 0.00016 0.00016 -0.00009 -0.00009 0.00002 0.00004 0.00016 0.00157 -0.00001 -0.00001 -0.00002 0.00016 0.00004 0.00002 0.00157 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00033 -0.00002 0.00033 -0.00002 0.12808 -0.06360 -0.06361 -0.01007 -0.01006 0.08606 0.08606 -0.00232 0.00004 -0.00007 0.00088 -0.00232 0.00004 0.00088 -0.00007 -0.01027 0.00006 2.09196 -2.00340 0.56699 0.18007 0.17981 -0.09751 -0.09907 0.02420 0.04895 0.18000 0.50656 -0.03061 -0.03366 -0.08321 0.18457 0.04662 0.02724 0.50747 -0.03152 -0.08467 -0.03324 0.03590 -0.04633 -0.04627 -0.02473 -0.02474 0.10566 -0.07055 0.10561 -0.07056 143.98713 -71.50291 -71.50593 6.10291 6.10125 -52.17101 -52.16620 -2.60576 0.18214 -0.31984 3.94243 -2.60579 0.18213 3.94037 -0.32028 -45.91145 0.26209 0.74646 -0.71486 0.20232 0.06425 0.06416 -0.03480 -0.03535 0.00864 0.01747 0.06423 0.18075 -0.01092 -0.01201 -0.02969 0.06586 0.01664 0.00972 0.18108 -0.01125 -0.03021 -0.01186 0.01281 -0.01653 -0.01651 -0.00882 -0.00883 0.03770 -0.02517 0.03769 -0.02518 51.37819 -25.51402 -25.51509 2.17767 2.17708 -18.61591 -18.61420 -0.92980 0.06499 -0.11413 1.40676 -0.92981 0.06499 1.40602 -0.11428 -16.38235 0.09352 0.69780 -0.66826 0.18913 0.06007 0.05998 -0.03253 -0.03305 0.00807 0.01633 0.06004 0.16897 -0.01021 -0.01123 -0.02776 0.06157 0.01555 0.00909 0.16927 -0.01051 -0.02824 -0.01109 0.01198 -0.01545 -0.01543 -0.00825 -0.00825 0.03524 -0.02353 0.03523 -0.02354 48.02894 -23.85080 -23.85181 2.03571 2.03516 -17.40238 -17.40077 -0.86919 0.06076 -0.10669 1.31505 -0.86920 0.06075 1.31437 -0.10683 -15.31441 0.08742 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 -0.002296 -0.018895 -0.002065 -0.001839 -0.001838 -0.001025 -0.001031 0.000054 0.000957 0.000328 -0.002484 0.000169 0.000993 0.001202 0.000314 0.000960 0.000044 -0.002487 0.000166 0.001203 0.000993 -0.001218 -0.000865 -0.000864 -0.000412 -0.000412 -0.001983 -0.000904 -0.001984 -0.000906 -0.413694 0.060509 0.060520 0.009058 0.009049 -0.485266 -0.485238 0.002239 0.002442 0.006278 0.003054 0.002242 0.002442 0.003056 0.006278 -0.054334 -0.001036 -0.001244 -0.011956 0.000108 -0.001955 -0.001960 -0.000671 -0.000674 -0.001933 -0.001164 -0.001454 -0.003453 -0.001201 -0.000785 -0.000713 -0.001462 -0.001161 -0.001939 -0.003456 -0.001200 -0.000714 -0.000785 0.002650 0.001090 0.001089 0.000867 0.000867 0.001398 0.002530 0.001399 0.002531 -0.374815 0.064463 0.064460 0.001358 0.001359 -0.455118 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0.5661 0.3728 -0.4267 0.824 -0.002 -0.0011 0.003 -0.262 -0.143 0.405 -0.093 -0.051 0.144 -0.087 -0.048 0.135 7 C 13 0.7277 -0.4473 0.52 0.3427 0.8938 0.2893 -0.5942 -0.0323 0.8037 -0.0022 -0.0019 0.0041 -0.295 -0.252 0.546 -0.105 -0.09 0.195 -0.098 -0.084 0.182 8 C 13 0.6281 -0.2278 0.7441 0.1034 0.9721 0.2103 0.7712 0.0552 -0.6341 -0.0014 -0.0012 0.0025 -0.186 -0.156 0.342 -0.066 -0.056 0.122 -0.062 -0.052 0.114 9 C 13 0.0682 0.8747 0.4798 0.804 -0.3329 0.4927 -0.5908 -0.3522 0.7259 -0.0023 -0.0016 0.0039 -0.309 -0.21 0.518 -0.11 -0.075 0.185 -0.103 -0.07 0.173 10 C 13 0.7118 -0.6922 0.1187 0.5908 0.6815 0.4319 -0.3799 -0.2373 0.8941 -0.005 -0.0033 0.0083 -0.193 -0.126 0.319 -0.069 -0.045 0.114 -0.064 -0.042 0.107 11 N 14 0.5825 -0.5196 0.6251 0.5366 0.8234 0.1844 -0.6105 0.228 0.7585 -0.0016 -0.0013 0.003 -0.871 -0.72 1.591 -0.311 -0.257 0.568 -0.291 -0.24 0.531 12 H 1 0.4642 -0.3422 0.8169 0.2217 0.9379 0.2669 0.8575 -0.0572 -0.5113 -9.0E-4 -8.0E-4 0.0017 -0.469 -0.417 0.886 -0.168 -0.149 0.316 -0.157 -0.139 0.296 13 H 1 -0.3408 0.9386 0.0533 0.3711 0.0822 0.925 0.8638 0.335 -0.3763 -0.001 -9.0E-4 0.0019 -0.56 -0.475 1.034 -0.2 -0.169 0.369 -0.187 -0.158 0.345 14 H 1 -0.0664 0.8758 0.4781 0.806 0.3295 -0.4917 0.5882 -0.3527 0.7278 -0.0023 -0.0016 0.0039 -0.31 -0.21 0.521 -0.111 -0.075 0.186 -0.104 -0.07 0.174 15 C 13 -0.6267 -0.2329 0.7437 -0.1068 0.971 0.214 0.7719 -0.0547 0.6333 -0.0014 -0.0012 0.0025 -0.186 -0.156 0.342 -0.066 -0.056 0.122 -0.062 -0.052 0.114 16 C 13 0.7299 0.4445 -0.5193 -0.3404 0.8951 0.2878 0.5928 -0.0333 0.8047 -0.0022 -0.0019 0.0041 -0.295 -0.253 0.548 -0.105 -0.09 0.196 -0.099 -0.084 0.183 17 C 13 0.712 0.6921 -0.119 -0.5908 0.6819 0.4313 0.3796 -0.2368 0.8943 -0.005 -0.0033 0.0083 -0.193 -0.126 0.319 -0.069 -0.045 0.114 -0.064 -0.042 0.107 18 N 14 -0.5843 -0.5174 0.6252 -0.5352 0.8248 0.1824 0.61 0.2281 0.7588 -0.0016 -0.0013 0.003 -0.872 -0.72 1.592 -0.311 -0.257 0.568 -0.291 -0.24 0.531 19 H 1 0.341 0.9386 0.0534 -0.3711 0.0822 0.925 0.8637 -0.3352 0.3763 -0.0011 -9.0E-4 0.0019 -0.561 -0.475 1.035 -0.2 -0.169 0.369 -0.187 -0.158 0.345 20 H 1 -0.4644 -0.3428 0.8166 -0.222 0.9377 0.2673 0.8574 0.0571 0.5116 -9.0E-4 -8.0E-4 0.0017 -0.47 -0.417 0.886 -0.168 -0.149 0.316 -0.157 -0.139 0.296 21 H 1 2.0E-4 0.2678 0.9635 1.0 -2.0E-4 -1.0E-4 2.0E-4 0.9635 -0.2678 -0.0018 -0.0012 0.003 -0.238 -0.163 0.402 -0.085 -0.058 0.143 -0.079 -0.055 0.134 22 C 13 0.9688 0.0495 -0.243 0.2124 0.34 0.9161 -0.128 0.9391 -0.3188 -9.0E-4 -4.0E-4 0.0013 -0.124 -0.048 0.172 -0.044 -0.017 0.062 -0.041 -0.016 0.058 23 C 13 0.9687 -0.0498 0.2433 -0.2126 0.34 0.9161 0.1283 0.9391 -0.3188 -9.0E-4 -4.0E-4 0.0013 -0.124 -0.048 0.172 -0.044 -0.017 0.062 -0.041 -0.016 0.058 24 C 13 0.2459 0.2175 0.9446 0.9463 0.1572 -0.2825 -0.21 0.9633 -0.1671 -5.0E-4 -5.0E-4 0.001 -0.266 -0.253 0.519 -0.095 -0.09 0.185 -0.089 -0.084 0.173 25 H 1 -0.2465 0.2176 0.9444 0.9461 -0.1574 0.2832 0.2102 0.9633 -0.1671 -5.0E-4 -5.0E-4 0.001 -0.266 -0.253 0.519 -0.095 -0.09 0.185 -0.089 -0.084 0.173 26 H 1 0.9503 -0.1135 0.2898 -0.1586 0.6247 0.7646 0.2678 0.7726 -0.5757 -0.0024 -0.0 0.0024 -0.092 -0.001 0.093 -0.033 -0.0 0.033 -0.031 -0.0 0.031 27 N 14 -0.0218 0.2241 0.9743 0.9291 -0.3553 0.1025 0.3691 0.9075 -0.2004 -0.0018 -0.0016 0.0034 -0.981 -0.847 1.829 -0.35 -0.302 0.652 -0.327 -0.283 0.61 28 H 1 0.9504 0.1132 -0.2897 0.1587 0.6247 0.7646 -0.2675 0.7726 -0.5758 -0.0024 -0.0 0.0024 -0.092 -0.001 0.093 -0.033 -0.0 0.033 -0.031 -0.0 0.031 29 N 14 0.0213 0.224 0.9744 0.9292 0.3551 -0.1019 -0.3688 0.9076 -0.2005 -0.0018 -0.0016 0.0034 -0.982 -0.847 1.829 -0.35 -0.302 0.653 -0.327 -0.283 0.61 30 H 1 1.0 -2.0E-4 1.0E-4 2.0E-4 0.9908 0.1354 -1.0E-4 -0.1354 0.9908 -0.4137 -0.397 0.8107 -55.514 -53.268 108.782 -19.809 -19.007 38.816 -18.517 -17.768 36.286 31 C 13 0.0033 -0.1341 0.991 0.7984 0.597 0.0782 -0.6021 0.7909 0.109 -0.1285 0.0506 0.0779 -17.246 6.793 10.453 -6.154 2.424 3.73 -5.753 2.266 3.487 32 C 13 -0.0035 -0.1341 0.991 0.7983 -0.5972 -0.078 0.6023 0.7908 0.1091 -0.1285 0.0506 0.0779 -17.248 6.794 10.454 -6.154 2.424 3.73 -5.753 2.266 3.487 33 C 13 -0.0491 0.2895 0.9559 -0.067 0.954 -0.2923 0.9965 0.0784 0.0274 -0.0116 0.0025 0.0091 0.842 -0.181 -0.661 0.301 -0.065 -0.236 0.281 -0.06 -0.221 34 O 17 0.0489 0.2903 0.9557 0.0675 0.9537 -0.2931 0.9965 -0.0789 -0.0271 -0.0116 0.0025 0.0091 0.842 -0.182 -0.661 0.3 -0.065 -0.236 0.281 -0.061 -0.22 35 O 17 -0.1126 0.9795 0.1671 0.9932 0.1062 0.0473 -0.0286 -0.1713 0.9848 -0.4988 -0.4863 0.9851 36.092 35.189 -71.28 12.878 12.556 -25.435 12.039 11.738 -23.777 36 O 17 0.113 0.9794 0.1671 0.9932 -0.1066 -0.0472 0.0284 -0.1713 0.9848 -0.4987 -0.4863 0.985 36.088 35.186 -71.274 12.877 12.555 -25.432 12.038 11.737 -23.774 37 O 17 0.4438 0.8935 -0.0686 -0.2565 0.2 0.9456 0.8586 -0.4021 0.318 -0.0039 -2.0E-4 0.0041 -0.523 -0.027 0.55 -0.187 -0.01 0.196 -0.174 -0.009 0.183 38 C 13 -0.0903 0.1078 0.9901 0.2278 0.97 -0.0848 0.9695 -0.2179 0.1122 -0.0014 -0.0013 0.0027 -0.753 -0.676 1.43 -0.269 -0.241 0.51 -0.251 -0.226 0.477 39 H 1 -0.0536 -0.345 0.9371 -0.0113 0.9386 0.3449 0.9985 -0.0079 0.0542 -0.0033 -0.003 0.0063 -1.758 -1.607 3.365 -0.627 -0.573 1.201 -0.586 -0.536 1.123 40 H 1 -0.3085 0.4687 0.8277 0.3738 0.8599 -0.3476 0.8747 -0.2022 0.4405 -0.0029 -0.0018 0.0047 -1.534 -0.963 2.497 -0.547 -0.343 0.891 -0.512 -0.321 0.833 41 H 1 -0.4435 0.8936 -0.0687 0.2563 0.1999 0.9457 0.8588 0.4018 -0.3177 -0.0039 -2.0E-4 0.0041 -0.523 -0.027 0.55 -0.187 -0.01 0.196 -0.174 -0.009 0.183 42 C 13 0.0901 0.1081 0.99 -0.2275 0.97 -0.0852 0.9696 0.2176 -0.112 -0.0014 -0.0013 0.0027 -0.753 -0.676 1.43 -0.269 -0.241 0.51 -0.251 -0.226 0.477 43 H 1 0.3085 0.4686 0.8278 -0.3735 0.86 -0.3476 0.8748 0.2019 -0.4404 -0.0029 -0.0018 0.0047 -1.534 -0.963 2.497 -0.547 -0.343 0.891 -0.512 -0.321 0.833 44 H 1 0.0533 -0.3452 0.937 0.0116 0.9385 0.3451 0.9985 0.0076 -0.054 -0.0033 -0.003 0.0063 -1.758 -1.607 3.365 -0.627 -0.573 1.201 -0.586 -0.536 1.122 45 H 1 1.0 -2.0E-4 1.0E-4 -1.0E-4 -0.1549 0.9879 2.0E-4 0.9879 0.1549 -0.0543 -0.0041 0.0585 -28.99 -2.21 31.2 -10.344 -0.789 11.133 -9.67 -0.737 10.407 46 H 1 -4.87040740e-04 9.58572730e-01 2.32857836e+00 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 6 8 5 6 6 6 6 6 6 6 7 1 1 1 6 6 6 7 1 1 1 6 6 6 1 1 7 1 7 1 6 6 6 8 8 8 8 6 1 1 1 6 1 1 1 1 1 0.000006460 0.039109309 0.023456841 -0.000006430 -0.057821495 -0.024199711 -0.000000293 0.033696880 -0.057109445 0.022507226 0.011779971 0.008667317 -0.022504160 0.011781631 0.008672387 -0.010206707 -0.011198790 -0.002677239 0.010203627 -0.011203896 -0.002676899 0.004021079 -0.017284118 -0.006730677 -0.010746009 -0.009270927 0.002398044 -0.041020461 0.023944697 0.013083177 0.018634833 -0.009091711 0.001894682 -0.002395188 0.015859598 0.003414918 0.014229435 0.008182008 0.000598942 0.012665382 -0.012383156 -0.007024635 0.041024144 0.023940370 0.013080170 0.010744574 -0.009274798 0.002399595 -0.004026095 -0.017284110 -0.006728038 -0.018632521 -0.009088901 0.001899037 0.002397842 0.015859473 0.003414926 -0.012668063 -0.012381175 -0.007023102 -0.014227504 0.008184467 0.000599652 -0.000000915 0.041161344 -0.072894524 0.063351742 -0.031714957 -0.027571204 -0.063359680 -0.031705116 -0.027564769 -0.010386524 -0.007522615 -0.004944760 0.010384816 -0.007524301 -0.004945809 -0.062086861 0.005899938 0.064066873 0.016858677 0.012985703 0.021393357 0.062094852 0.005889257 0.064060691 -0.016854878 0.012990117 0.021394818 -0.000001491 0.043060802 0.012954085 -0.069871420 -0.079166521 -0.005735869 0.069881552 -0.079153642 -0.005734700 0.053045684 -0.017618857 -0.019707270 -0.053045121 -0.017625761 -0.019703790 0.020677743 0.067393042 0.001817448 -0.020689234 0.067392424 0.001814764 -0.012567353 0.007190359 0.018391047 0.013389143 0.013949320 0.005189114 0.004041044 -0.018780963 0.004785492 -0.004711267 -0.001475011 -0.021457230 0.012567259 0.007193695 0.018391594 -0.013391050 0.013948002 0.005188663 0.004711143 -0.001475103 -0.021456912 -0.004037555 -0.018782406 0.004784387 -0.000000792 0.016314306 0.002372946 -0.000000690 -0.018878382 0.015701617 0.079166521 0.027108477 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7693 0.7596 0.7606 0.7595 0.7590 0.7596 0.7595 0.7594 0.7589 0.7591 0.7592 0.7591 0.7591 0.7591 0.7591 0.7591 0.7592 0.7592 0.7592 0.7592 0.7592 0.7593 0.7593 0.7593 0.7593 0.7592 0.7592 0.7592 0.7592 0.7592 open 1 1 1 -1353.44627510274 -1353.44627747324 -0.000002370498 -1353.44627765474 -0.000000181504 -1353.44627766648 -0.000000011739 -1353.44627767573 -0.000000009254 -1353.44627767665 -0.000000000917 -1353.44627767724 -0.000000000589 -1353.44627767740 -0.000000000157 -1353.44627767745 -0.000000000053 -1353.44627767747 -0.000000000018 -1353.44627768 10 0.7592 1.340478042924e+03 -9.024406238212e+03 3.395098515442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572299872 LenY= 1572023722 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7592 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H C C C O O O O C H H H C H H H H H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 1 1 14 1 14 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 -0.00034 0.00061 0.00220 0.00077 0.00075 0.00248 0.00252 -0.00042 0.00046 -0.00010 0.00029 0.00002 -0.00004 -0.00000 -0.00011 0.00048 -0.00043 0.00030 0.00002 -0.00000 -0.00004 0.00001 0.00013 0.00013 -0.00001 -0.00001 0.00011 0.00001 0.00010 0.00001 0.16321 -0.05424 -0.05426 0.00159 0.00159 0.04241 0.04239 -0.00171 0.00005 0.00086 0.00115 -0.00171 0.00005 0.00116 0.00085 -0.01197 0.00020 -0.38674 -0.37065 3.15846 0.86484 0.84275 2.78409 2.83175 -0.47437 0.52130 -0.11550 0.09443 0.07008 -0.18597 -0.01383 -0.12087 0.53596 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0.07343 1.28015 1.72015 -0.64248 0.07507 1.72269 1.27186 -17.85234 0.29406 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 -0.002250 -0.004714 -0.003369 -0.003799 -0.003712 -0.000038 -0.000065 0.000673 -0.000782 0.000813 -0.001018 -0.000231 0.000705 0.000959 0.000807 -0.000832 0.000680 -0.001084 -0.000236 0.000955 0.000705 -0.002887 -0.001880 -0.001884 -0.000910 -0.000904 -0.001908 -0.000841 -0.001925 -0.000867 -0.473814 0.029635 0.029588 -0.035108 -0.034974 -0.251350 -0.251219 0.003494 0.003142 0.004071 0.003081 0.003493 0.003141 0.003089 0.004072 -0.060107 -0.001310 0.003586 0.000681 -0.003169 0.000922 0.000924 -0.001959 -0.001958 0.001175 -0.000588 -0.001236 -0.003587 0.001142 -0.000153 -0.000740 -0.001241 -0.000601 0.001191 -0.003639 0.001148 -0.000742 -0.000154 -0.001898 -0.000312 -0.000321 0.000573 0.000569 -0.001359 -0.001623 -0.001363 -0.001629 -0.427889 0.022766 0.022849 -0.056346 -0.056362 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1.67575 1.68972 1.70072 1.70160 1.70880 1.74180 1.75003 1.77759 1.78820 1.79743 1.80002 1.81198 1.81328 1.81518 1.82510 1.82770 1.83568 1.83730 1.83830 1.85115 1.85909 1.86049 1.86480 1.86979 1.87044 1.88676 1.89372 1.89396 1.90187 1.90263 1.91229 1.91592 1.91849 1.92774 1.93631 1.93724 1.94213 1.96178 1.97486 1.98623 1.99218 1.99788 2.00178 2.00390 2.02003 2.03561 2.03854 2.04064 2.04891 2.05319 2.06490 2.06919 2.07194 2.08091 2.08312 2.08957 2.11307 2.11581 2.14276 2.14566 2.14910 2.15269 2.16539 2.17477 2.18532 2.20335 2.22652 2.22676 2.24039 2.24896 2.26239 2.26427 2.27670 2.28811 2.29547 2.29691 2.31608 2.32573 2.34790 2.36131 2.36218 2.37509 2.37874 2.39239 2.40675 2.40691 2.41406 2.41891 2.42236 2.46127 2.46464 2.46782 2.48206 2.48790 2.48865 2.50395 2.51327 2.51472 2.51893 2.53158 2.55239 2.57624 2.58737 2.60021 2.62210 2.64591 2.66491 2.68338 2.69630 2.70360 2.70529 2.72833 2.73347 2.74087 2.75036 2.75166 2.75578 2.77383 2.79027 2.79301 2.80292 2.80396 2.81431 2.82748 2.83498 2.85056 2.85107 2.86591 2.86867 2.87697 2.90017 2.90827 2.91380 2.91895 2.94512 2.95586 2.95786 2.97283 2.97961 2.98479 2.99588 3.02728 3.03726 3.05543 3.07009 3.07039 3.07768 3.10475 3.10818 3.12891 3.14583 3.15666 3.20134 3.20772 3.21235 3.24566 3.24813 3.27643 3.29989 3.33227 3.33319 3.38663 3.46601 3.47236 3.49542 3.51382 3.56567 3.63125 3.67317 3.69285 3.72155 3.74423 3.75577 3.75784 3.79219 3.81902 2-A. 3.17061211e-05 1.17604989e+00 6.84770836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 2.9892 1.7405 3.4590 -129.3548 -169.6250 -168.0422 0.0546 0.0369 -7.9337 26.3192 -13.9510 -12.3682 0.0546 0.0369 -7.9337 -0.2735 106.4640 76.4344 0.1005 4.3134 43.4827 -0.0459 20.2444 -24.2112 -0.0094 -4327.0696 -3900.6086 -2120.4298 0.3146 0.2077 0.5499 -123.8021 0.0376 39.5814 -1346.7461 -1138.2798 -1003.5667 -25.5798 0.2176 -0.0087 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1353.4462777 0.759222 0. 0.750068 6.021E-9 1.294E-5 19.5676964,-3.9104535,-15.6572428,-0.0273265,-0.0054125,-0.8013285 C01 [X(C19H18B1N4O5)] 0.0013489 -0.3711291 -1.3092998 -0.000002453 0.000007363 -0.000017960 0.000001769 -0.000005115 0.000006192 0.000005204 0.000032662 0.000024361 -0.000008883 0.000003082 0.000009433 0.000012228 0.000001495 0.000013044 0.000004325 -0.000006911 -0.000016456 -0.000007680 -0.000005698 -0.000010537 -0.000006184 -0.000004136 -0.000000374 0.000000955 0.000000199 -0.000005886 -0.000009466 -0.000013157 0.000006875 0.000002989 0.000015649 -0.000003987 -0.000000596 0.000002896 -0.000003217 -0.000000487 0.000000297 0.000003600 0.000002973 0.000005828 0.000005213 0.000013519 -0.000012889 0.000008207 0.000001914 0.000002320 -0.000006682 0.000000654 -0.000005511 0.000001951 0.000000828 0.000009625 -0.000001093 0.000000819 0.000002903 -0.000003143 -0.000004456 0.000003567 0.000001150 0.000000243 -0.000000262 0.000006000 0.000006639 -0.000006635 0.000008814 0.000015065 -0.000037529 0.000006127 -0.000024352 0.000019973 -0.000025091 -0.000004368 -0.000001062 0.000007019 0.000003463 0.000006540 -0.000000416 -0.000007479 -0.000020711 0.000000533 0.000005190 -0.000002578 0.000019529 -0.000005114 0.000023515 -0.000016932 0.000006980 -0.000007017 -0.000003425 -0.000000657 0.000000969 -0.000001492 -0.000017807 0.000024292 0.000007244 0.000010873 0.000017527 0.000008735 0.000043718 0.000000885 0.000003995 -0.000036792 0.000018628 -0.000003331 0.000000656 -0.000007537 -0.000009283 -0.000006577 -0.000005357 -0.000003717 0.000051265 -0.000026118 -0.000016641 -0.000010981 0.000000658 0.000008255 -0.000003610 -0.000000874 0.000002112 -0.000002856 0.000001415 0.000006192 -0.000046903 -0.000023015 -0.000029889 0.000010026 -0.000000084 0.000007933 -0.000001530 0.000000461 0.000003689 0.000007752 0.000004419 0.000008511 0.000000860 -0.000001058 0.000006075 -0.000001678 -0.000013914 -0.000011239 375.0380999999998 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;38,42,31,33,32,36,37,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1;3.3,4.3,5.3,6.1,7.1/rA:47nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHC3C3C3OOO1O1CHHHCHHHHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s31;s32;s33;s33;s32;s35;s38;s38;s38;s34;s42;s42;s42;s31;s3;/rC:.0008,1.8127,2.1207;.0006,2.9578,2.5333;.0012,-1.1278,1.4212;-1.2886,1.1112,1.8304;1.2904,1.1114,1.831;1.3336,-.2346,1.419;-1.3313,-.2348,1.418;2.4768,1.8404,1.9491;3.6803,1.2196,1.6485;3.6364,-.1024,1.2061;2.5141,-.8048,1.0841;2.4242,2.881,2.2768;4.6336,1.743,1.7374;4.5638,-.6174,.9289;-3.634,-.1029,1.2038;-3.6784,1.219,1.6466;-2.4752,1.8399,1.9481;-2.5115,-.805,1.0822;-2.423,2.8805,2.276;-4.5611,-.618,.9259;-4.6319,1.7421,1.7352;.0018,-2.2203,.2575;-.6778,-3.6441,-1.317;.6832,-3.6449,-1.3156;-1.3857,-4.1739,-1.9449;1.3918,-4.1755,-1.942;1.0706,-2.769,-.3275;1.9984,-2.4208,-.0572;-1.0664,-2.7681,-.3295;-1.9944,-2.4195,-.0605;-.0025,.9338,-1.4827;-1.2946,.383,-1.9063;1.2886,.381,-1.9064;-2.2824,1.2275,-1.5744;2.2779,1.2238,-1.5744;1.4695,-.6618,-2.4858;-1.4771,-.6596,-2.4856;3.5796,.8418,-1.9775;4.2638,1.5789,-1.5434;3.8223,-.1647,-1.6092;3.6621,.843,-3.075;-3.5848,.8479,-1.9774;-4.2679,1.5845,-1.5409;-3.668,.8521,-3.0749;-3.8283,-.1595,-1.6118;-.0018,1.8523,-.8947;.0009,-1.7398,2.4935; Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 135 C1[X(C19H18BN4O5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0380999999998 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;38,42,31,33,32,36,37,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1;3.3,4.3,5.3,6.1,7.1/rA:47nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHC3C3C3OOO1O1CHHHCHHHHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s31;s32;s33;s33;s32;s35;s38;s38;s38;s34;s42;s42;s42;s31;s3;/rC:.0008,1.8127,2.1207;.0006,2.9578,2.5333;.0012,-1.1278,1.4212;-1.2886,1.1112,1.8304;1.2904,1.1114,1.831;1.3336,-.2346,1.419;-1.3313,-.2348,1.418;2.4768,1.8404,1.9491;3.6803,1.2196,1.6485;3.6364,-.1024,1.2061;2.5141,-.8048,1.0841;2.4242,2.881,2.2768;4.6336,1.743,1.7374;4.5638,-.6174,.9289;-3.634,-.1029,1.2038;-3.6784,1.219,1.6466;-2.4752,1.8399,1.9481;-2.5115,-.805,1.0822;-2.423,2.8805,2.276;-4.5611,-.618,.9259;-4.6319,1.7421,1.7352;.0018,-2.2203,.2575;-.6778,-3.6441,-1.317;.6832,-3.6449,-1.3156;-1.3857,-4.1739,-1.9449;1.3918,-4.1755,-1.942;1.0706,-2.769,-.3275;1.9984,-2.4208,-.0572;-1.0664,-2.7681,-.3295;-1.9944,-2.4195,-.0605;-.0025,.9338,-1.4827;-1.2946,.383,-1.9063;1.2886,.381,-1.9064;-2.2824,1.2275,-1.5744;2.2779,1.2238,-1.5744;1.4695,-.6618,-2.4858;-1.4771,-.6596,-2.4856;3.5796,.8418,-1.9775;4.2638,1.5789,-1.5434;3.8223,-.1647,-1.6092;3.6621,.843,-3.075;-3.5848,.8479,-1.9774;-4.2679,1.5845,-1.5409;-3.668,.8521,-3.0749;-3.8283,-.1595,-1.6118;-.0018,1.8523,-.8947;.0009,-1.7398,2.4935; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "18_p_2COOMe.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 R48 R49 R50 R51 R52 R53 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 14 15 15 15 15 16 16 17 20 22 22 23 23 23 24 24 27 29 31 31 31 32 32 33 33 34 35 38 38 38 42 42 42 2 4 5 6 7 22 47 7 17 6 8 11 18 9 12 10 13 11 14 40 40 16 18 20 45 17 21 19 45 27 29 24 25 29 26 27 28 30 32 33 46 34 37 35 36 42 38 39 40 41 43 44 45 1.2171 1.4963 1.4963 1.6041 1.604 1.5962 1.2347 1.4084 1.3975 1.4084 1.3975 1.3531 1.3531 1.3871 1.0922 1.3948 1.0912 1.3296 1.0964 2.8221 2.6827 1.3948 1.3296 1.0964 2.8229 1.3871 1.0912 1.0922 2.681 1.3363 1.3363 1.361 1.0844 1.3761 1.0844 1.3761 1.0271 1.0272 1.4671 1.467 1.0906 1.3413 1.2066 1.3413 1.2066 1.4152 1.4152 1.0954 1.0989 1.1006 1.0954 1.1006 1.0989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 9 11 11 6 16 16 16 18 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 32 32 33 31 31 34 31 31 35 32 33 35 35 35 39 39 40 10 14 34 34 34 43 43 44 15 20 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 15 15 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 34 35 38 38 38 38 38 38 40 40 42 42 42 42 42 42 45 45 4 5 5 7 22 47 22 47 47 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 40 14 40 10 18 20 45 20 45 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 33 46 46 34 37 37 35 36 36 42 38 39 40 41 40 41 41 38 38 43 44 45 44 45 45 42 42 120.4447 120.4465 119.0367 112.336 112.3196 106.1091 112.3273 106.1097 107.0901 122.0739 118.0894 119.8199 122.0749 118.0887 119.8198 120.4169 119.368 120.1258 120.4162 119.3691 120.1251 118.9967 118.7807 122.2225 117.7552 121.7142 120.5246 123.8039 119.9217 109.5897 116.2731 87.2709 119.4144 123.8037 119.9217 109.4807 116.2732 87.4958 117.7554 120.5246 121.7139 118.9964 118.7806 122.223 119.4146 126.9063 126.9112 106.1824 130.7742 106.377 122.8353 130.7737 106.3755 122.8368 110.5197 117.908 131.2239 110.5202 117.9081 131.2266 123.3828 118.1969 118.1953 109.923 126.6058 123.463 109.9269 126.6047 123.4602 116.0011 115.9938 106.2607 110.7872 110.6497 110.218 110.3445 108.5791 107.4297 122.1854 106.262 110.6419 110.7967 110.3401 110.2241 108.5745 107.3495 122.1575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2 2 5 5 2 2 4 4 7 7 22 22 47 47 6 6 22 22 47 47 6 6 7 7 47 47 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 8 13 13 13 9 14 40 9 11 18 18 20 20 45 45 16 20 45 16 18 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 26 33 33 46 46 32 32 46 46 31 37 31 36 32 32 32 33 33 33 35 35 39 39 41 41 34 34 43 43 44 44 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 32 32 33 33 34 34 34 35 35 35 38 38 38 38 38 38 42 42 42 42 42 42 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 10 10 11 11 11 40 40 16 16 16 16 16 16 18 18 18 45 45 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 27 32 32 32 32 33 33 33 33 34 34 35 35 42 42 42 38 38 38 40 40 40 40 40 40 45 45 45 45 45 45 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 40 11 14 40 6 6 6 38 38 17 21 17 21 17 21 7 7 7 42 42 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 28 34 37 34 37 35 36 35 36 42 42 38 38 43 44 45 39 40 41 10 14 10 14 10 14 15 20 15 20 15 20 -176.6661 4.8294 6.4074 -172.097 176.651 -4.833 -6.4225 172.0934 20.0393 -163.3913 147.8204 -35.6102 -95.4857 81.0837 -20.0537 163.3832 -147.8308 35.6062 95.4709 -81.0921 26.077 -153.7759 153.8627 -25.9902 -90.0277 90.1194 7.7714 -175.6916 -173.7494 2.7876 178.1869 -1.8862 -0.3524 179.5745 -7.7424 175.7143 173.7667 -2.7766 -178.1963 1.8766 0.3543 -179.5729 -173.5279 3.0517 173.5076 -3.0656 1.6655 -179.2176 -178.41 0.7069 -1.4502 178.1126 98.7714 179.4219 -1.0153 -80.3565 -0.9515 179.4711 -112.7927 -17.9023 107.1442 1.4588 -179.4235 -178.1066 1.0111 -98.9732 80.1445 0.9557 -179.4644 112.8217 18.0675 -107.048 -1.6766 178.3991 179.2168 -0.7075 -178.3152 -4.3333 1.5623 175.5442 178.3036 4.2924 -1.574 -175.5851 0.0003 178.6394 -178.6569 -0.0178 0.9966 173.9551 -177.7932 -4.8348 -0.9663 -173.8906 177.8071 4.8828 -168.5408 10.4422 5.9045 -175.1125 168.5472 -10.4359 -5.8982 175.1187 177.3313 -1.6901 -177.3375 1.684 174.2938 -65.9174 54.5592 -174.4546 -54.7333 65.7479 -59.1801 -78.4257 58.1408 38.8952 179.115 159.8695 59.0667 78.2505 -58.2654 -39.0816 -179.2351 -160.0513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00055 0.00073 0.00104 0.00197 0.00215 0.00349 0.00383 0.00435 0.00523 0.00730 0.00826 0.00997 0.01037 0.01084 0.01239 0.01325 0.01382 0.01498 0.01529 0.01612 0.01637 0.01903 0.01960 0.02029 0.02046 0.02232 0.02263 0.02576 0.02680 0.02727 0.02834 0.02996 0.03177 0.03193 0.03539 0.03633 0.04195 0.04433 0.04645 0.04820 0.04977 0.05438 0.05444 0.05514 0.05727 0.06312 0.06577 0.08107 0.08853 0.09653 0.09654 0.09762 0.10094 0.10466 0.10529 0.10590 0.11031 0.11044 0.11557 0.11679 0.11816 0.11853 0.12190 0.12795 0.13019 0.14581 0.15387 0.16013 0.17685 0.18018 0.18383 0.18820 0.19137 0.19677 0.19962 0.20358 0.20711 0.20807 0.20975 0.21286 0.22612 0.22792 0.23198 0.23781 0.24556 0.24795 0.25353 0.26182 0.26739 0.27878 0.28505 0.33368 0.33635 0.33876 0.33930 0.34627 0.34703 0.34853 0.35391 0.35420 0.36221 0.36457 0.36582 0.36695 0.36806 0.36913 0.37121 0.37300 0.38402 0.38577 0.38709 0.38896 0.39390 0.39581 0.40597 0.41415 0.42600 0.44353 0.44828 0.45311 0.46680 0.46770 0.47908 0.48917 0.49063 0.50207 0.51605 0.51981 0.52175 0.55521 0.56960 0.61450 0.87014 0.90294 0.91480 Angle between quadratic step and forces= 78.32 degrees. 1 2 3 0.00223556 0.00000250 0.00000000 0.00000209 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.30005 2.82762 2.82761 3.03124 3.03120 3.01629 2.33324 2.66146 2.64088 2.66145 2.64088 2.55694 2.55695 2.62124 2.06403 2.63574 2.06208 2.51263 2.07186 5.33294 5.06948 2.63574 2.51261 2.07185 5.33447 2.62123 2.06208 2.06403 5.06627 2.52528 2.52523 2.57200 2.04930 2.60042 2.04930 2.60045 1.94099 1.94103 2.77233 2.77231 2.06097 2.53477 2.28008 2.53471 2.28009 2.67440 2.67440 2.06993 2.07671 2.07987 2.06993 2.07988 2.07669 2.10216 2.10219 2.07758 1.96063 1.96035 1.85195 1.96048 1.85196 1.86908 2.13059 2.06105 2.09125 2.13061 2.06104 2.09125 2.10167 2.08336 2.09659 2.10166 2.08338 2.09658 2.07688 2.07311 2.13319 2.05522 2.12431 2.10355 2.16079 2.09303 1.91270 2.02935 1.52316 2.08417 2.16078 2.09303 1.91080 2.02935 1.52709 2.05522 2.10355 2.12431 2.07688 2.07311 2.13319 2.08418 2.21493 2.21502 1.85323 2.28244 1.85663 2.14388 2.28243 1.85660 2.14391 1.92893 2.05788 2.29029 1.92894 2.05788 2.29034 2.15344 2.06293 2.06290 1.91852 2.20969 2.15484 1.91859 2.20967 2.15479 2.02460 2.02447 1.85460 1.93360 1.93120 1.92367 1.92587 1.89506 1.87500 2.13254 1.85462 1.93107 1.93377 1.92580 1.92377 1.89498 1.87360 2.13205 -3.08341 0.08429 0.11183 -3.00366 3.08314 -0.08435 -0.11209 3.00360 0.34975 -2.85172 2.57995 -0.62152 -1.66654 1.41518 -0.35000 2.85158 -2.58013 0.62145 1.66628 -1.41532 0.45513 -2.68390 2.68541 -0.45361 -1.57128 1.57288 0.13564 -3.06640 -3.03250 0.04865 3.10995 -0.03292 -0.00615 3.13417 -0.13513 3.06679 3.03280 -0.04846 -3.11011 0.03275 0.00618 -3.13414 -3.02863 0.05326 3.02828 -0.05350 0.02907 -3.12794 -3.11384 0.01234 -0.02531 3.10865 1.72389 3.13150 -0.01772 -1.40249 -0.01661 3.13236 -1.96860 -0.31245 1.87002 0.02546 -3.13153 -3.10855 0.01765 -1.72741 1.39879 0.01668 -3.13225 1.96911 0.31534 -1.86834 -0.02926 3.11365 3.12792 -0.01235 -3.11219 -0.07563 0.02727 3.06382 3.11198 0.07492 -0.02747 -3.06454 0.00001 3.11785 -3.11815 -0.00031 0.01739 3.03609 -3.10308 -0.08438 -0.01687 -3.03496 3.10332 0.08522 -2.94159 0.18225 0.10305 -3.05629 2.94170 -0.18214 -0.10294 3.05640 3.09501 -0.02950 -3.09512 0.02939 3.04200 -1.15048 0.95224 -3.04481 -0.95528 1.14752 -1.03289 -1.36879 1.01475 0.67885 3.12615 2.79025 1.03091 1.36573 -1.01692 -0.68210 -3.12824 -2.79342 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00004 0.00004 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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4.753041 3.997237 2.686822 5.114295 2.076649 6.143570 5.388268 2.726281 7.330255 8.110914 7.699861 7.330092 1.100623 1.802579 0.000000 5.699459 6.446701 4.980215 4.462512 6.298429 5.986409 3.926975 7.512354 8.301253 7.979151 6.921767 7.966246 9.297412 8.780287 2.822879 3.541204 4.301326 3.067335 5.131418 2.680953 3.932439 4.734070 4.706942 5.708772 4.710961 6.594505 5.697307 6.440589 4.009719 3.298165 3.981062 2.607883 5.153866 2.077244 6.261035 5.392895 2.557712 7.484241 8.276997 7.650672 7.697516 1.098939 1.799925 1.785943 0.000000 3.015658 3.601797 3.774177 3.103438 3.106136 3.389910 3.387082 3.772383 4.519427 4.633631 4.159950 4.123370 5.331668 5.501764 4.628132 4.514053 3.768178 4.155482 4.119762 5.495887 5.325986 4.232447 5.553916 5.555679 6.271643 6.274829 4.777911 4.791818 4.775041 4.786976 1.090617 2.203113 2.203082 2.460427 2.460445 3.319205 3.319232 3.875531 4.323220 4.382088 4.381336 3.875514 4.323134 4.381236 4.382271 0.000000 3.572096 4.697840 1.234695 3.198565 3.198692 2.279593 2.279587 4.386937 4.796947 4.190008 3.029395 5.222272 5.845043 4.952615 4.189924 4.796721 4.386731 3.029475 5.222046 4.952554 5.844788 2.287026 4.313620 4.313253 5.248551 5.247941 3.187716 3.310576 3.188385 3.311547 4.791501 5.054056 5.051290 5.528660 5.524083 5.302131 5.305050 6.281886 6.744118 5.823809 7.147287 6.288324 6.749144 7.154491 5.832205 4.937979 0.000000 C19H18BN4O5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0380999999998 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;38,42,31,33,32,36,37,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1;3.3,4.3,5.3,6.1,7.1/rA:47nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHC3C3C3OOO1O1CHHHCHHHHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s31;s32;s33;s33;s32;s35;s38;s38;s38;s34;s42;s42;s42;s31;s3;/rC:.002,-2.7631,-.2301;.0014,-3.8737,.2679;.0038,-.161,-1.7679;-1.2872,-2.057,-.51;1.2918,-2.0568,-.5066;1.3355,-.8019,-1.1444;-1.3294,-.8019,-1.1476;2.4778,-2.6632,-.0839;3.6814,-2.0073,-.2967;3.638,-.7486,-.8961;2.516,-.1587,-1.2975;2.4248,-3.6397,.4026;4.6344,-2.4454,.004;4.5654,-.1853,-1.0528;-3.6324,-.7488,-.9051;-3.6773,-2.0077,-.3063;-2.4742,-2.6635,-.0905;-2.5095,-.1587,-1.3034;-2.4224,-3.6401,.3959;-4.5595,-.1854,-1.064;-4.6311,-2.446,-.0082;.0038,1.4332,-1.6888;-.6766,3.5509,-1.5448;.6844,3.5509,-1.5445;-1.3848,4.3679,-1.4616;1.3927,4.3678,-1.4609;1.0724,2.2346,-1.6471;2.0002,1.7966,-1.5986;-1.0646,2.2347,-1.648;-1.9926,1.7969,-1.601;-.005,.371,1.7533;-1.2972,1.0612,1.6741;1.286,1.0635,1.6764;-2.2853,.2226,2.02;2.275,.2266,2.0239;1.467,2.2163,1.3698;-1.4796,2.2137,1.3671;3.5765,.7818,2.0507;4.2606,-.0499,2.251;3.8205,1.2507,1.0872;3.6576,1.5429,2.8416;-3.5879,.7753,2.0447;-4.271,-.0582,2.241;-3.6725,1.534,2.8375;-3.8302,1.2465,1.082;-.0043,-.6983,1.9678;.0053,-.4648,-2.9647; 0.2245080 0.1916352 0.1500035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 520 521 521 521 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1353.44627767750 -1353.44627768 1 0.7592 1.340478043724e+03 -9.024406231796e+03 3.395098508226e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572299872 LenY= 1572023722 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7592 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14189 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.07D-14 1.00D-09 XBig12= 3.04D+02 3.81D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.07D-14 1.00D-09 XBig12= 5.60D+01 8.62D-01. 141 vectors produced by pass 2 Test12= 8.07D-14 1.00D-09 XBig12= 1.65D+00 4.99D-01. 141 vectors produced by pass 3 Test12= 8.07D-14 1.00D-09 XBig12= 3.20D-02 3.91D-02. 141 vectors produced by pass 4 Test12= 8.07D-14 1.00D-09 XBig12= 5.17D-04 4.25D-03. 141 vectors produced by pass 5 Test12= 8.07D-14 1.00D-09 XBig12= 8.10D-06 4.82D-04. 141 vectors produced by pass 6 Test12= 8.07D-14 1.00D-09 XBig12= 7.43D-08 4.22D-05. 94 vectors produced by pass 7 Test12= 8.07D-14 1.00D-09 XBig12= 5.77D-10 2.08D-06. 26 vectors produced by pass 8 Test12= 8.07D-14 1.00D-09 XBig12= 4.40D-12 1.52D-07. 3 vectors produced by pass 9 Test12= 8.07D-14 1.00D-09 XBig12= 4.29D-14 2.08D-08. 2 vectors produced by pass 10 Test12= 8.07D-14 1.00D-09 XBig12= 6.06D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.78D-15 Solved reduced A of dimension 1112 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.921 0.063 255.033 0.155 -28.436 154.003 328.482 0.066 316.648 0.153 -47.816 192.579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H C C C O O O O C H H H C H H H H H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 1 1 14 1 14 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 -0.00034 0.00061 0.00220 0.00077 0.00075 0.00248 0.00252 -0.00042 0.00046 -0.00010 0.00029 0.00002 -0.00004 -0.00000 -0.00011 0.00048 -0.00043 0.00030 0.00002 -0.00000 -0.00004 0.00001 0.00013 0.00013 -0.00001 -0.00001 0.00011 0.00001 0.00010 0.00001 0.16321 -0.05424 -0.05426 0.00159 0.00159 0.04241 0.04239 -0.00171 0.00005 0.00086 0.00115 -0.00171 0.00005 0.00116 0.00085 -0.01197 0.00020 -0.38668 -0.37061 3.15844 0.86479 0.84271 2.78413 2.83180 -0.47433 0.52127 -0.11546 0.09441 0.07007 -0.18596 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3703 28.2520 29.8210 47.3741 64.4665 83.2397 85.9400 89.5843 93.8472 96.9378 108.4563 134.5763 137.6238 145.4504 152.9944 171.0383 182.7361 190.3792 198.9519 232.2327 246.6170 252.4754 277.5784 281.3498 292.6672 316.5415 349.7659 357.5345 372.7006 385.2687 421.2501 424.4988 427.4983 463.3376 512.4582 576.4921 599.2107 612.8277 635.6901 637.4791 658.3183 684.2879 702.4622 706.1160 735.2653 738.7610 756.9343 760.2965 763.4751 771.4401 822.5393 823.2930 831.6422 849.0145 856.0918 871.5180 892.8533 895.2039 913.9493 947.3663 963.5252 968.3462 970.4767 973.1374 999.8364 1005.7532 1013.6962 1038.7703 1040.5355 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1.715 1.549 23 0.681 1.708 1.525 24 0.688 1.687 1.458 25 0.703 1.642 1.328 26 0.727 1.576 1.167 27 0.733 1.560 1.133 28 0.744 1.528 1.069 29 0.754 1.502 1.018 30 0.784 1.424 0.888 31 0.786 1.417 0.877 32 0.789 1.410 0.867 33 0.821 1.331 0.756 34 0.868 1.222 0.628 35 0.933 1.082 0.492 36 0.957 1.033 0.451 37 0.972 1.005 0.428 0.393697e+26 25.595162 58.935039 0.594701e+10 9.774299 22.506155 0.200000e+01 0.301030 0.693147 0.306387e+09 8.486270 19.540358 0.108035e+08 7.033564 16.195379 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 2.9892 1.7405 3.4590 -129.3548 -169.6249 -168.0422 0.0546 0.0369 -7.9337 26.3192 -13.9510 -12.3682 0.0546 0.0369 -7.9337 -0.2735 106.4640 76.4344 0.1004 4.3134 43.4827 -0.0459 20.2444 -24.2112 -0.0094 -4327.0691 -3900.6082 -2120.4297 0.3146 0.2077 0.5499 -123.8022 0.0376 39.5814 -1346.7459 -1138.2797 -1003.5666 -25.5798 0.2176 -0.0087 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1353.4462777 0.759222 0. 0.750068 1.995E-9 1.294E-5 0.3617662 0.3866574 -1353.0596202 -1353.058676 -1353.140157 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AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;38,42,31,33,32,36,37,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1;3.3,4.3,5.3,6.1,7.1/rA:47nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHC3C3C3OOO1O1CHHHCHHHHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s31;s32;s33;s33;s32;s35;s38;s38;s38;s34;s42;s42;s42;s31;s3;/rC:.0008,1.8127,2.1207;.0006,2.9578,2.5333;.0012,-1.1278,1.4212;-1.2886,1.1112,1.8304;1.2904,1.1114,1.831;1.3336,-.2346,1.419;-1.3313,-.2348,1.418;2.4768,1.8404,1.9491;3.6803,1.2196,1.6485;3.6364,-.1024,1.2061;2.5141,-.8048,1.0841;2.4242,2.881,2.2768;4.6336,1.743,1.7374;4.5638,-.6174,.9289;-3.634,-.1029,1.2038;-3.6784,1.219,1.6466;-2.4752,1.8399,1.9481;-2.5115,-.805,1.0822;-2.423,2.8805,2.276;-4.5611,-.618,.9259;-4.6319,1.7421,1.7352;.0018,-2.2203,.2575;-.6778,-3.6441,-1.317;.6832,-3.6449,-1.3156;-1.3857,-4.1739,-1.9449;1.3918,-4.1755,-1.942;1.0706,-2.769,-.3275;1.9984,-2.4208,-.0572;-1.0664,-2.7681,-.3295;-1.9944,-2.4195,-.0605;-.0025,.9338,-1.4827;-1.2946,.383,-1.9063;1.2886,.381,-1.9064;-2.2824,1.2275,-1.5744;2.2779,1.2238,-1.5744;1.4695,-.6618,-2.4858;-1.4771,-.6596,-2.4856;3.5796,.8418,-1.9775;4.2638,1.5789,-1.5434;3.8223,-.1647,-1.6092;3.6621,.843,-3.075;-3.5848,.8479,-1.9774;-4.2679,1.5845,-1.5409;-3.668,.8521,-3.0749;-3.8283,-.1595,-1.6118;-.0018,1.8523,-.8947;.0009,-1.7398,2.4935; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 135 C1[X(C19H18BN4O5)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0380999999998 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;38,42,31,33,32,36,37,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1;3.3,4.3,5.3,6.1,7.1/rA:47nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHC3C3C3OOO1O1CHHHCHHHHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s31;s32;s33;s33;s32;s35;s38;s38;s38;s34;s42;s42;s42;s31;s3;/rC:.0008,1.8127,2.1207;.0006,2.9578,2.5333;.0012,-1.1278,1.4212;-1.2886,1.1112,1.8304;1.2904,1.1114,1.831;1.3336,-.2346,1.419;-1.3313,-.2348,1.418;2.4768,1.8404,1.9491;3.6803,1.2196,1.6485;3.6364,-.1024,1.2061;2.5141,-.8048,1.0841;2.4242,2.881,2.2768;4.6336,1.743,1.7374;4.5638,-.6174,.9289;-3.634,-.1029,1.2038;-3.6784,1.219,1.6466;-2.4752,1.8399,1.9481;-2.5115,-.805,1.0822;-2.423,2.8805,2.276;-4.5611,-.618,.9259;-4.6319,1.7421,1.7352;.0018,-2.2203,.2575;-.6778,-3.6441,-1.317;.6832,-3.6449,-1.3156;-1.3857,-4.1739,-1.9449;1.3918,-4.1755,-1.942;1.0706,-2.769,-.3275;1.9984,-2.4208,-.0572;-1.0664,-2.7681,-.3295;-1.9944,-2.4195,-.0605;-.0025,.9338,-1.4827;-1.2946,.383,-1.9063;1.2886,.381,-1.9064;-2.2824,1.2275,-1.5744;2.2779,1.2238,-1.5744;1.4695,-.6618,-2.4858;-1.4771,-.6596,-2.4856;3.5796,.8418,-1.9775;4.2638,1.5789,-1.5434;3.8223,-.1647,-1.6092;3.6621,.843,-3.075;-3.5848,.8479,-1.9774;-4.2679,1.5845,-1.5409;-3.668,.8521,-3.0749;-3.8283,-.1595,-1.6118;-.0018,1.8523,-.8947;.0009,-1.7398,2.4935; chk=18_p_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "18_p_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1314 A 1151 A 1151 1785 1314 103 102 2935.4312661391 47 47 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0478639712 0.000000 1.217133 0.000000 3.022577 4.234245 0.000000 1.496313 2.359239 2.616098 0.000000 1.496305 2.359252 2.616119 2.579013 0.000000 2.541770 3.634617 1.604061 2.975971 1.408378 0.000000 2.541769 3.634612 1.604043 1.408383 2.975941 2.664887 0.000000 2.482144 2.778792 3.901000 3.837233 1.397494 2.427754 4.369264 0.000000 3.756781 4.164661 4.370079 4.973375 2.399253 2.770279 5.223427 1.387100 0.000000 4.209782 4.934158 3.783209 5.110623 2.714350 2.316434 4.974006 2.381468 1.394773 0.000000 3.773972 4.751350 2.555903 4.323012 2.393161 1.353074 3.901716 2.783342 2.403508 1.329629 0.000000 2.653054 2.438403 4.761693 4.137232 2.148434 3.410684 4.954777 1.092238 2.175477 3.393635 3.875058 0.000000 4.649208 4.855368 5.459015 5.956564 3.403639 3.860400 6.292377 2.169361 1.091203 2.163833 3.377953 2.543147 0.000000 5.305382 6.014918 4.617392 6.168570 3.810202 3.289515 5.927715 3.381889 2.161719 1.096382 2.064108 4.316659 2.495974 0.000000 4.209779 4.934142 3.783180 2.714349 5.110586 4.974017 2.316432 6.455589 7.446182 7.270451 6.189201 6.837955 8.488002 8.218552 0.000000 3.756786 4.164644 4.370030 2.399246 4.973363 5.223456 2.770272 6.193882 7.358629 7.446226 6.539000 6.356196 8.328995 8.474705 1.394776 0.000000 2.482158 2.778778 3.900966 1.397493 3.837240 4.369304 2.427758 4.952047 6.193906 6.455649 5.712639 5.019610 7.112630 7.524951 2.381472 1.387098 0.000000 3.773963 4.751333 2.555905 2.393161 4.322963 3.901714 1.353079 5.712565 6.538936 6.189171 5.025565 6.274988 7.614093 7.079431 1.329619 2.403499 2.783340 0.000000 2.653072 2.438387 4.761658 2.148431 4.137252 4.954822 3.410687 5.019629 6.356240 6.838032 6.275074 4.847207 7.167967 7.928732 3.393639 2.175480 1.092238 3.875055 0.000000 5.305371 6.014892 4.617363 3.810194 6.168520 5.927718 3.289508 7.524871 8.474641 8.218538 7.079453 7.928632 9.527665 9.124941 1.096375 2.161716 3.381883 2.064095 4.316654 0.000000 4.649216 4.855353 5.458962 3.403632 5.956558 6.292411 3.860394 7.112613 8.329004 8.488059 7.614170 7.167928 9.265517 9.527746 2.163836 1.091204 2.169356 3.377944 2.543148 2.495974 0.000000 4.442593 5.656114 1.596151 3.903539 3.903413 2.658081 2.658186 5.047449 5.224836 4.312288 2.999734 5.997421 6.273081 4.881814 4.312501 5.225069 5.047639 2.999892 5.997602 4.882037 6.273333 0.000000 6.485043 7.672707 3.780347 5.735172 6.033181 4.812068 4.419388 7.120387 7.172388 6.125574 4.900539 8.069445 8.158554 6.456015 5.256769 6.437066 6.630691 4.144717 7.650190 5.410025 7.345864 2.229004 0.000000 6.485333 7.673031 3.780353 6.033697 5.735180 4.419338 4.812441 6.630551 6.436730 5.256380 4.144456 7.650106 7.345459 5.409493 6.126276 7.173212 7.121112 4.901012 8.070197 6.456755 8.159472 2.229031 1.361042 0.000000 7.368294 8.534489 4.746934 6.495756 7.025247 5.850487 5.179683 8.139727 8.225979 7.192205 5.977794 9.061504 9.208774 7.503630 5.616262 6.873034 7.246288 4.666902 8.285912 5.565063 7.686357 3.254640 1.084445 2.226277 0.000000 7.368819 8.535087 4.746947 7.025988 6.495952 5.179745 5.850989 7.246350 6.872838 5.615946 4.666703 8.286067 7.686085 5.564525 7.193098 8.227078 8.140740 5.978377 9.062591 7.504550 9.210008 3.254680 2.226274 1.084445 2.777492 0.000000 5.303823 6.490406 2.625866 5.027744 4.445795 3.089043 3.903608 5.329848 5.159826 4.005739 2.816754 6.366905 6.108752 4.290726 5.620181 6.507975 6.244461 4.321530 7.134412 6.157481 7.557987 1.336319 2.191382 1.376099 3.259368 2.165194 0.000000 5.163000 6.295346 2.801127 5.180939 4.067334 2.720351 4.247534 4.734184 4.357857 3.107116 2.044488 5.808486 5.244280 3.287290 6.219843 6.955295 6.495219 4.924174 7.286673 6.873406 8.031351 2.031160 3.200886 2.193522 4.253090 2.645617 1.027126 0.000000 5.303434 6.489984 2.625900 4.445602 5.027223 3.903254 3.088954 6.243800 6.507300 5.619641 4.321160 7.133712 7.557255 6.156961 4.005863 5.159855 5.329728 2.816854 6.366727 4.290968 6.108813 1.336293 1.376083 2.191391 2.165164 3.259376 2.137001 3.096351 0.000000 5.162445 6.294741 2.801186 4.066927 5.180320 4.247149 2.720112 6.494466 6.954575 6.219302 4.923814 7.285848 8.030571 6.872906 3.107038 4.357622 4.733795 2.044447 5.808031 3.287387 5.244070 2.031157 2.193552 3.200963 2.645613 4.253175 3.096400 3.992759 1.027151 0.000000 3.709041 4.497165 3.561271 3.558369 3.561426 3.401447 3.397838 4.329720 4.842374 4.641651 3.992998 4.880032 5.702412 5.391954 4.634595 4.835868 4.324948 3.987064 4.876034 5.384263 5.695510 3.602275 4.630377 4.632740 5.311795 5.315998 4.024524 4.157976 4.020631 4.151482 0.000000 4.465348 5.293131 3.877386 3.807053 4.602239 4.283260 3.381494 5.586795 6.171349 5.851276 4.985896 6.129319 7.090129 6.584828 3.921983 4.359460 4.286370 3.438518 5.000258 4.437814 5.123031 3.624895 4.116432 4.525961 4.557954 5.291281 4.245243 4.703616 3.530982 3.427964 1.467056 0.000000 4.463870 5.292434 3.873866 4.597720 3.808121 3.382151 4.277263 4.290330 4.365803 3.928512 3.442463 5.003921 5.130426 4.445496 5.842922 6.164184 5.581383 4.977836 6.125017 6.575691 7.082803 3.620086 4.518342 4.113764 5.282068 4.557777 3.530287 3.431209 4.236657 4.693431 1.467041 2.583198 0.000000 4.382816 5.007855 4.442476 3.548754 4.937117 4.916624 3.463709 5.953241 6.777912 6.673229 5.848390 6.302246 7.685378 7.519344 3.363742 3.510480 3.580451 3.352707 4.192525 3.853536 4.091184 4.523309 5.135469 5.709791 5.487822 6.544241 5.363717 5.825526 4.358093 3.959210 2.300556 1.341344 3.684990 0.000000 4.380142 5.006567 4.436951 4.932021 3.547436 3.461005 4.909975 3.582586 3.514733 3.366779 3.352320 4.195197 4.097189 3.857688 6.665466 6.771367 5.948010 5.840454 6.298238 7.511016 7.678947 4.516391 5.700731 5.129675 6.534035 5.483821 4.353669 3.957628 5.354302 5.815284 2.300574 3.685017 1.341312 4.560273 0.000000 5.431428 6.360065 4.199728 5.420347 4.670248 3.930390 4.823541 5.190807 5.051667 4.317213 3.722279 6.012135 5.799143 4.608350 6.322268 6.864004 6.440372 5.347788 7.097437 6.928940 7.798850 3.479765 3.856281 3.299434 4.558425 3.556363 3.042650 3.044959 3.939114 4.579294 2.391443 3.011214 1.206570 4.298479 2.244894 0.000000 5.432762 6.360684 4.203352 4.668973 5.424859 4.829753 3.929415 6.445994 6.871733 6.331469 5.356633 7.101922 7.806885 6.939288 4.309731 5.044781 5.186636 3.717549 6.008280 4.599092 5.790995 3.485392 3.303316 3.866289 3.556857 4.570351 3.949494 4.591110 3.043609 3.040756 2.391464 1.206567 3.011245 2.244950 4.298510 2.946617 0.000000 5.526822 6.134635 5.313693 6.186422 4.451696 4.211765 6.066740 4.198995 3.646952 3.321093 3.635869 4.857200 3.965262 3.397790 7.940339 8.121220 7.284687 7.012456 7.634063 8.765395 9.056628 5.212708 6.219735 5.381217 7.057785 5.473672 4.696325 4.102731 6.110012 6.736495 3.617294 4.896222 2.337932 5.888489 1.415233 2.640412 5.299307 0.000000 5.626127 6.057668 5.855299 6.513823 4.521715 4.544260 6.585141 3.931823 3.264579 3.283271 3.955613 4.435482 3.305643 3.320551 8.529369 8.566382 7.594204 7.647247 7.809869 9.423504 9.481972 5.986779 7.193761 6.337205 8.072927 6.443620 5.529826 4.830996 6.984285 7.573034 4.315195 5.697086 3.227714 6.555655 2.017629 3.703619 6.233465 1.095359 0.000000 5.694448 6.443299 4.971097 6.291284 4.458037 3.920240 5.977346 4.300311 3.542444 2.822071 3.061809 5.131517 3.936649 2.682653 7.969537 8.293076 7.505435 6.911603 7.960628 8.770092 9.289469 4.722963 5.695841 4.695914 6.580991 4.701533 3.999611 3.290188 5.684577 6.427799 3.981474 5.154689 2.608773 6.261563 2.077134 2.559549 5.394169 1.098946 1.799861 0.000000 6.429677 7.023649 6.123863 6.974513 5.455790 5.174799 6.803112 5.257520 4.738483 4.384276 4.618512 5.859002 4.991294 4.356271 8.510881 8.735939 7.993176 7.623007 8.355351 9.260804 9.629916 5.821236 6.485266 5.666554 7.205942 5.623420 5.225981 4.746287 6.552524 7.192099 3.996596 5.113251 2.685550 6.142987 2.076740 2.723757 5.386648 1.100617 1.802619 1.785995 0.000000 5.530140 6.136234 5.321056 4.454406 6.192076 6.074389 4.216611 7.290191 8.128158 7.948856 7.021455 7.638148 9.063350 8.774629 3.320609 3.644206 4.198198 3.639404 4.855197 3.395791 3.959715 5.222293 5.391143 6.232092 5.482268 7.071229 6.121882 6.748599 4.704620 4.108518 3.617339 2.338051 4.896293 1.415232 5.888544 5.299414 2.640649 7.164427 7.894492 7.485109 7.329523 0.000000 5.628648 6.058472 5.861432 4.523987 6.518366 6.591462 4.548544 7.598545 8.572001 8.536430 7.654749 7.812889 9.487378 9.431231 3.283691 3.262165 3.930911 3.959254 4.433077 3.319997 3.300011 5.995112 6.346439 7.204942 6.452114 8.085245 6.994703 7.583571 5.537394 4.836635 4.315159 3.227708 5.697148 2.017647 6.555814 6.233526 3.703641 7.894671 8.531681 8.277482 8.110967 1.095362 0.000000 6.432529 7.024529 6.131763 5.458108 6.980080 6.811182 5.179604 7.998566 8.743155 8.520160 7.632894 8.359012 9.636881 9.271102 4.384096 4.735759 5.256288 4.622229 5.856295 4.354945 4.985749 5.832021 5.678691 6.500139 5.634440 7.222374 6.566287 7.206031 5.235648 4.753041 3.997237 2.686822 5.114295 2.076649 6.143570 5.388268 2.726281 7.330255 8.110914 7.699861 7.330092 1.100623 1.802579 0.000000 5.699459 6.446701 4.980215 4.462512 6.298429 5.986409 3.926975 7.512354 8.301253 7.979151 6.921767 7.966246 9.297412 8.780287 2.822879 3.541204 4.301326 3.067335 5.131418 2.680953 3.932439 4.734070 4.706942 5.708772 4.710961 6.594505 5.697307 6.440589 4.009719 3.298165 3.981062 2.607883 5.153866 2.077244 6.261035 5.392895 2.557712 7.484241 8.276997 7.650672 7.697516 1.098939 1.799925 1.785943 0.000000 3.015658 3.601797 3.774177 3.103438 3.106136 3.389910 3.387082 3.772383 4.519427 4.633631 4.159950 4.123370 5.331668 5.501764 4.628132 4.514053 3.768178 4.155482 4.119762 5.495887 5.325986 4.232447 5.553916 5.555679 6.271643 6.274829 4.777911 4.791818 4.775041 4.786976 1.090617 2.203113 2.203082 2.460427 2.460445 3.319205 3.319232 3.875531 4.323220 4.382088 4.381336 3.875514 4.323134 4.381236 4.382271 0.000000 3.572096 4.697840 1.234695 3.198565 3.198692 2.279593 2.279587 4.386937 4.796947 4.190008 3.029395 5.222272 5.845043 4.952615 4.189924 4.796721 4.386731 3.029475 5.222046 4.952554 5.844788 2.287026 4.313620 4.313253 5.248551 5.247941 3.187716 3.310576 3.188385 3.311547 4.791501 5.054056 5.051290 5.528660 5.524083 5.302131 5.305050 6.281886 6.744118 5.823809 7.147287 6.288324 6.749144 7.154491 5.832205 4.937979 0.000000 C19H18BN4O5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0380999999998 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;38,42,31,33,32,36,37,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1;3.3,4.3,5.3,6.1,7.1/rA:47nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHC3C3C3OOO1O1CHHHCHHHHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s31;s32;s33;s33;s32;s35;s38;s38;s38;s34;s42;s42;s42;s31;s3;/rC:.002,-2.7631,-.2301;.0014,-3.8737,.2679;.0038,-.161,-1.7679;-1.2872,-2.057,-.51;1.2918,-2.0568,-.5066;1.3355,-.8019,-1.1444;-1.3294,-.8019,-1.1476;2.4778,-2.6632,-.0839;3.6814,-2.0073,-.2967;3.638,-.7486,-.8961;2.516,-.1587,-1.2975;2.4248,-3.6397,.4026;4.6344,-2.4454,.004;4.5654,-.1853,-1.0528;-3.6324,-.7488,-.9051;-3.6773,-2.0077,-.3063;-2.4742,-2.6635,-.0905;-2.5095,-.1587,-1.3034;-2.4224,-3.6401,.3959;-4.5595,-.1854,-1.064;-4.6311,-2.446,-.0082;.0038,1.4332,-1.6888;-.6766,3.5509,-1.5448;.6844,3.5509,-1.5445;-1.3848,4.3679,-1.4616;1.3927,4.3678,-1.4609;1.0724,2.2346,-1.6471;2.0002,1.7966,-1.5986;-1.0646,2.2347,-1.648;-1.9926,1.7969,-1.601;-.005,.371,1.7533;-1.2972,1.0612,1.6741;1.286,1.0635,1.6764;-2.2853,.2226,2.02;2.275,.2266,2.0239;1.467,2.2163,1.3698;-1.4796,2.2137,1.3671;3.5765,.7818,2.0507;4.2606,-.0499,2.251;3.8205,1.2507,1.0872;3.6576,1.5429,2.8416;-3.5879,.7753,2.0447;-4.271,-.0582,2.241;-3.6725,1.534,2.8375;-3.8302,1.2465,1.082;-.0043,-.6983,1.9678;.0053,-.4648,-2.9647; 0.2245080 0.1916352 0.1500035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1297 1297 1297 1297 1297 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1354.23195121334 -1354.40132518282 -0.169373969476 -1354.92329515260 -0.521969969781 -1354.92436007779 -0.001064925185 -1354.92441534958 -0.000055271793 -1354.92443592746 -0.000020577883 -1354.92443707356 -0.000001146093 -1354.92443740993 -0.000000336370 -1354.92443747706 -0.000000067132 -1354.92443750677 -0.000000029715 -1354.92443751983 -0.000000013060 -1354.92443752445 -0.000000004620 -1354.92443752570 -0.000000001250 -1354.92443752593 -0.000000000223 -1354.92443752598 -0.000000000058 -1354.92443753 15 0.7591 1.348353167979e+03 -9.034957851591e+03 3.396296843918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569382874 LenY= 1567654964 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H C C C O O O O C H H H C H H H H H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 1 1 14 1 14 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 -0.00027 0.00021 0.00171 0.00021 0.00020 0.00198 0.00202 -0.00023 0.00014 -0.00008 0.00006 0.00002 -0.00004 -0.00001 -0.00008 0.00014 -0.00024 0.00006 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00005 0.00000 0.05671 -0.03772 -0.03773 -0.00296 -0.00297 0.01231 0.01230 -0.00132 0.00004 0.00099 0.00124 -0.00132 0.00004 0.00125 0.00098 -0.01200 0.00023 -0.30003 -0.12478 2.45927 0.23782 0.22882 2.22272 2.26916 -0.25930 0.15761 -0.08670 0.01984 0.07063 -0.18799 -0.03270 -0.09170 0.16223 -0.26601 0.02092 0.07241 -0.03287 -0.19324 0.00865 0.02172 0.02330 -0.04186 -0.04245 0.01531 0.01753 0.01520 0.01751 63.75211 -42.40815 -42.41030 1.79427 1.79801 -7.46521 -7.45874 -1.47988 0.19055 4.41277 5.56152 -1.47874 0.19580 5.56760 4.38643 -53.65501 1.01850 -0.10706 -0.04453 0.87753 0.08486 0.08165 0.79312 0.80969 -0.09252 0.05624 -0.03094 0.00708 0.02520 -0.06708 -0.01167 -0.03272 0.05789 -0.09492 0.00746 0.02584 -0.01173 -0.06895 0.00309 0.00775 0.00832 -0.01494 -0.01515 0.00546 0.00626 0.00542 0.00625 22.74834 -15.13228 -15.13305 0.64024 0.64158 -2.66377 -2.66146 -0.52806 0.06799 1.57459 1.98449 -0.52765 0.06987 1.98666 1.56519 -19.14544 0.36343 -0.10008 -0.04162 0.82032 0.07933 0.07633 0.74142 0.75691 -0.08649 0.05257 -0.02892 0.00662 0.02356 -0.06271 -0.01091 -0.03059 0.05411 -0.08873 0.00698 0.02415 -0.01096 -0.06446 0.00288 0.00725 0.00777 -0.01396 -0.01416 0.00511 0.00585 0.00507 0.00584 21.26542 -14.14583 -14.14655 0.59850 0.59975 -2.49012 -2.48797 -0.49363 0.06356 1.47194 1.85512 -0.49325 0.06531 1.85715 1.46315 -17.89738 0.33973 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 -0.002180 -0.004971 -0.003375 -0.003898 -0.003805 0.000067 0.000045 0.000666 -0.000862 0.000694 -0.001089 -0.000234 0.000685 0.000949 0.000685 -0.000915 0.000673 -0.001158 -0.000239 0.000944 0.000685 -0.002764 -0.001854 -0.001857 -0.000902 -0.000896 -0.001890 -0.000847 -0.001908 -0.000873 -0.493428 0.030403 0.030361 -0.041010 -0.040848 -0.261824 -0.261645 0.003320 0.003156 0.004082 0.003059 0.003319 0.003155 0.003068 0.004083 -0.061090 -0.001304 0.003520 0.000549 -0.003179 0.000836 0.000839 -0.001818 -0.001816 0.001209 -0.000578 -0.001318 -0.003655 0.001145 -0.000144 -0.000748 -0.001324 -0.000593 0.001224 -0.003703 0.001152 -0.000750 -0.000145 -0.001935 -0.000279 -0.000287 0.000576 0.000572 -0.001345 -0.001631 -0.001350 -0.001637 -0.448079 0.021406 0.021489 -0.062170 -0.062178 -0.191691 -0.191440 -0.003092 -0.001566 -0.001802 -0.001390 -0.003087 -0.001562 -0.001396 -0.001801 0.063246 -0.001135 -0.001340 0.004422 0.006554 0.003062 0.002966 0.001751 0.001771 -0.001875 0.001441 0.000624 0.004743 -0.000912 -0.000541 -0.000201 0.000640 0.001509 -0.001897 0.004861 -0.000913 -0.000194 -0.000541 0.004699 0.002133 0.002145 0.000326 0.000324 0.003235 0.002479 0.003258 0.002510 0.941506 -0.051809 -0.051850 0.103180 0.103026 0.453515 0.453084 -0.000228 -0.001591 -0.002280 -0.001670 -0.000232 -0.001593 -0.001672 -0.002282 -0.002155 0.002438 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 -0.000013 -0.000011 -0.000003 0.002658 -0.002671 -0.002858 0.002869 -0.001894 -0.001613 -0.000904 -0.000525 -0.001302 -0.001093 -0.000294 0.000906 0.001618 0.001897 0.000523 0.001301 0.000294 0.001100 0.000009 -0.000372 0.000383 -0.000633 0.000641 0.000760 0.000809 -0.000752 -0.000809 -0.000250 -0.015203 0.015262 0.008473 -0.008477 -0.001738 0.001271 -0.000665 -0.000965 0.000233 0.001086 0.000672 0.000974 -0.001078 -0.000225 -0.000098 -0.000001 -0.000005 -0.000014 -0.000032 0.002571 -0.002577 -0.004587 0.004600 -0.000918 -0.001380 -0.001654 -0.003169 -0.000317 -0.000364 -0.001154 0.001658 0.001389 0.000925 0.003180 0.000318 0.001162 0.000366 -0.000020 0.000382 -0.000393 0.000498 -0.000505 -0.001408 -0.002401 0.001389 0.002394 -0.001472 -0.002827 0.003006 0.037491 -0.037736 -0.008173 0.006639 -0.000190 0.000636 -0.001084 0.002216 0.000190 -0.000625 -0.002208 0.001094 -0.000042 -0.000009 0.002759 0.005105 0.001486 0.006552 0.006448 0.002795 0.002807 0.000592 0.002847 0.000740 0.001472 0.000623 0.000357 0.000275 0.000741 0.002912 0.000586 0.001503 0.000628 0.000277 0.000362 -0.002342 -0.002434 -0.002433 -0.001658 -0.001653 -0.002142 -0.001090 -0.002159 -0.001103 0.237642 -0.022073 -0.022060 0.032624 0.032520 0.209793 0.209764 0.000298 -0.000183 -0.000442 0.000503 0.000294 -0.000182 0.000498 -0.000439 -0.012431 0.000825 -0.0011 -0.4118 0.9113 1.0 0.0014 0.0018 -0.002 0.9113 0.4118 -0.0026 -0.0022 0.0048 -0.347 -0.293 0.64 -0.124 -0.104 0.228 -0.116 -0.098 0.213 1 C 13 1.0 0.0013 8.0E-4 -6.0E-4 0.823 -0.5681 -0.0014 0.5681 0.823 -0.005 -0.003 0.0079 0.36 0.215 -0.575 0.128 0.077 -0.205 0.12 0.072 -0.192 2 O 17 -0.0833 0.9856 -0.1474 0.9965 0.0828 -0.0092 -0.0031 0.1477 0.989 -0.0034 -0.0034 0.0068 -0.582 -0.578 1.16 -0.208 -0.206 0.414 -0.194 -0.193 0.387 3 B 11 0.7709 -0.5934 0.2314 -0.58 -0.5039 0.64 0.2632 0.6276 0.7327 -0.0052 -0.0044 0.0096 -0.694 -0.594 1.288 -0.248 -0.212 0.46 -0.232 -0.198 0.43 4 C 13 0.7685 0.5966 -0.2313 0.5809 -0.4989 0.6431 -0.2683 0.6286 0.73 -0.0051 -0.0044 0.0095 -0.685 -0.586 1.27 -0.244 -0.209 0.453 -0.228 -0.195 0.424 5 C 13 0.7594 0.5602 0.331 -0.2567 0.7254 -0.6386 -0.5979 0.4 0.6947 -0.004 -0.0033 0.0073 -0.542 -0.438 0.981 -0.194 -0.156 0.35 -0.181 -0.146 0.327 6 C 13 0.7612 -0.5569 -0.3323 0.2543 0.7277 -0.637 0.5966 0.4004 0.6955 -0.0041 -0.0033 0.0073 -0.545 -0.439 0.984 -0.195 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON08 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1354.9244375 S2=0.759094 S2-1=0. 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