Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 89 89 470 (5D, 7F) def2SVP 141 141 C1[X(C20H24BN3O)] C1[X(C20H24BN3O)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 309.04449999999986 0 1 AuxInfo=1/0/N:16,18,43,39,41,27,15,17,36,37,13,12,11,9,10,26,8,7,6,2,1,5,4,3,21/E:(1,2)(4,5)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.4,22.2/rA:49nB4C3NNN2C3C3CC3C3CCCHC3CC3CHHOHHHHC3C3HHHHHHHHC3C3HC3HC3HC3HHHHHH/rB:s1;s2;s2;s3;s3;s4s5;s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11s12;s12;s12;s13;s13;s13;s15s17;s15;s16;s16;s16;s17;s18;s18;s18;s26;s26;s27;s36;s36;s37;s37;s39s41;s39;s41;s43;s1;s1;s1;/rC:.0033,-5.4713,-4.0702;-.5584,-4.0367,-4.0982;-.0453,-3.0187,-3.4357;-1.7175,-3.6735,-4.7338;-.8872,-1.9653,-3.6333;1.1912,-3.0198,-2.6408;-1.9412,-2.3162,-4.4483;-2.6166,-4.4276,-5.4913;2.4114,-2.7238,-3.2482;1.1443,-3.3173,-1.2782;-3.0525,-1.6445,-4.9642;-3.7343,-3.7588,-5.9923;-2.3377,-5.9158,-5.773;-2.0783,-4.179,-6.382;3.5847,-2.724,-2.4934;2.4636,-2.3949,-4.7517;2.3175,-3.318,-.5238;-.2031,-3.6441,-.6079;-2.697,-.8321,-5.5629;-3.6008,-1.2355,-4.1414;-3.9394,-2.3948,-5.741;-3.7186,-3.8801,-7.0553;-4.5963,-4.2756,-5.6251;-1.4252,-6.0096,-6.3238;-2.251,-6.444,-4.8465;-3.497,-6.5085,-6.5954;3.5378,-3.0209,-1.1314;4.5465,-2.4902,-2.9724;2.1378,-3.2448,-5.3143;1.8219,-1.5637,-4.9575;3.4672,-2.1477,-5.0281;2.2808,-3.5524,.55;-.879,-2.8266,-.7485;-.6156,-4.5277,-1.0483;-.0509,-3.8051,.4389;-3.4387,-6.5018,-7.9889;-4.6062,-7.0521,-5.9462;4.4625,-3.0213,-.5364;-4.4886,-7.0395,-8.7338;-2.5646,-6.0738,-8.5007;-5.6561,-7.5893,-6.691;-4.652,-7.0573,-4.8475;-5.5971,-7.5834,-8.0849;-4.4422,-7.0345,-9.8324;-6.5304,-8.0178,-6.1797;-6.4248,-8.0071,-8.6719;1.1525,-5.5134,-3.8057;-.8083,-6.2912,-4.3179;.4176,-5.8268,-5.1163; /usr/local/CompChem/Gaussian/g16/g16 Output=e7_H.log chk=e7_H.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 48 49 11 12 14 14 14 12 12 12 12 12 12 12 12 1 12 12 12 12 1 1 16 1 1 1 1 12 12 1 1 1 1 1 1 1 1 12 12 1 12 1 12 1 12 1 1 1 1 1 1 11.0093053 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 18 18 18 26 26 27 36 36 37 37 39 39 41 41 43 2 47 48 49 3 4 5 6 7 8 7 9 10 11 12 13 14 15 16 17 18 19 20 21 21 22 23 24 25 26 27 28 29 30 31 27 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.5409 1.18 1.18 1.18 1.3184 1.371 1.363 1.47 1.4049 1.3967 1.3777 1.3947 1.3954 1.3973 1.3956 1.54 1.07 1.3952 1.54 1.3948 1.54 1.07 1.07 1.3975 1.402 1.07 1.07 1.07 1.07 1.54 1.3948 1.0996 1.07 1.07 1.07 1.3951 1.0998 1.07 1.07 1.07 1.3947 1.3954 1.0996 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 A92 2 2 2 47 47 48 1 1 3 2 2 5 2 2 7 3 3 3 9 4 4 5 4 4 4 12 12 13 6 6 15 6 6 17 7 7 7 19 19 20 8 8 8 21 21 22 8 8 8 24 24 25 9 9 27 9 9 9 29 29 30 10 10 27 10 10 10 33 33 34 11 13 13 36 15 15 17 26 26 39 26 26 41 36 36 43 37 37 43 39 39 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 21 26 26 26 27 27 27 36 36 36 37 37 37 39 39 39 41 41 41 43 43 43 47 48 49 48 49 49 3 4 4 5 6 6 7 8 8 7 9 10 10 5 11 11 12 13 14 13 14 14 15 16 16 17 18 18 19 20 21 20 21 21 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 29 30 31 30 31 31 27 32 32 33 34 35 34 35 35 12 36 37 37 17 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 113.1021 113.1021 113.1021 133.7958 81.1438 81.1438 124.5975 124.2809 110.9465 106.4689 126.7656 126.7656 107.2326 130.7425 121.9661 111.1882 120.0128 119.993 119.9942 104.1553 121.063 134.7802 116.8379 120.2926 90.1248 122.8494 89.5837 88.9191 120.0086 120.0106 119.9808 119.994 119.9811 120.0249 107.9042 107.9042 116.8653 108.0756 107.9042 107.9042 121.2664 106.8898 106.8898 106.8898 106.8898 107.3395 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 119.9985 119.9972 120.0043 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 120.0047 120.0113 119.984 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 121.9481 120.0128 119.993 119.9942 120.0 120.008 119.992 120.0086 120.0106 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 120.0047 120.0113 119.984 120.0 120.008 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 D128 47 47 48 48 49 49 1 1 4 4 1 1 3 3 2 6 2 2 5 5 2 2 8 8 2 2 2 7 7 7 3 3 3 3 10 10 3 3 9 9 4 4 4 5 5 5 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 6 6 16 16 6 6 6 15 15 15 6 6 18 18 6 6 6 17 17 17 7 19 20 8 22 23 8 8 24 24 25 25 9 9 28 28 10 10 32 32 13 13 37 37 13 13 36 36 26 26 40 40 26 26 42 42 36 36 44 44 37 37 45 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 26 26 26 26 26 26 26 26 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 27 27 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 3 4 3 4 3 4 5 6 5 6 7 8 7 8 7 7 9 10 9 10 5 11 5 11 12 13 14 12 13 14 4 11 15 16 15 16 17 18 17 18 19 20 21 19 20 21 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 27 28 29 30 31 29 30 31 27 32 27 32 33 34 35 33 34 35 12 12 12 11 11 11 36 37 36 37 36 37 17 38 17 38 15 38 15 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -24.8853 160.3639 155.1147 -19.6361 -114.8853 70.3639 -175.0428 4.9572 0.3144 -179.6856 175.6495 -1.5396 0.2747 -176.9144 -0.8129 179.1871 88.8524 -91.1289 -91.1476 88.8711 -0.7311 179.6455 176.7588 -2.8646 178.8371 -2.7452 -91.5662 2.0021 -179.5802 91.5987 0.956 -179.4985 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 -120.0602 123.3864 1.6631 60.4543 -56.0992 -177.8225 -0.1072 122.5481 -122.7624 -178.4809 -55.8256 58.8639 -90.0364 32.6188 147.3083 -61.3316 58.6684 178.6684 116.9878 -123.0122 -3.0122 28.1815 148.1815 -91.8185 0.0323 -179.9729 179.9532 -0.052 -62.8406 57.1594 177.1594 117.2385 -122.7615 -2.7615 0.0131 -179.9995 -179.9563 0.0311 -57.6876 62.3124 -177.6876 122.2818 -117.7182 2.2818 0.2129 121.9361 -121.5104 -1.0032 -123.6585 121.6521 91.3292 -88.6521 -28.6708 151.3479 -148.6708 31.3479 0.0149 179.9892 -179.9798 -0.0056 -0.0376 179.9881 179.975 0.0007 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 0.0131 -179.9995 -179.9563 0.031 0.0149 179.9892 -179.9798 -0.0055 -0.0376 179.9881 179.975 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 495 A 470 A 793 495 2127.8647116753 49 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 33 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00201 0.00244 0.00248 0.00329 0.00350 0.00551 0.00916 0.01303 0.01352 0.01497 0.01580 0.01716 0.01778 0.01921 0.01993 0.02146 0.02152 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02158 0.02161 0.02168 0.02169 0.02185 0.02215 0.03243 0.03969 0.04306 0.04655 0.05020 0.05366 0.05636 0.06633 0.06880 0.06907 0.06919 0.07035 0.07054 0.07201 0.07381 0.07879 0.08322 0.09067 0.11178 0.11494 0.11887 0.12211 0.12650 0.14504 0.15423 0.15691 0.15942 0.15964 0.15993 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16002 0.16016 0.16054 0.16063 0.16674 0.19772 0.20404 0.21947 0.21990 0.22076 0.22640 0.23294 0.23442 0.23505 0.24699 0.24904 0.24962 0.25061 0.25242 0.25851 0.25963 0.26208 0.26524 0.27408 0.28408 0.28559 0.28904 0.29099 0.29565 0.30875 0.33695 0.33706 0.33717 0.33719 0.33725 0.33726 0.33726 0.33728 0.33929 0.35818 0.36305 0.37030 0.37197 0.37228 0.37229 0.37230 0.37242 0.37252 0.37264 0.37282 0.37303 0.37328 0.37483 0.39535 0.41065 0.42063 0.42362 0.42524 0.42706 0.43022 0.43701 0.44188 0.46080 0.46379 0.46423 0.46465 0.46480 0.46498 0.46548 0.46854 0.47182 0.50503 0.54158 0.58748 0.61191 -2.17433251e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A88 A89 A90 A91 A92 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 D127 D128 3.01960 2.31258 2.33084 2.32802 2.53418 2.56985 2.57671 2.70727 2.59043 2.76963 2.44683 2.64366 2.64275 2.82826 2.90600 2.89768 2.08103 2.63880 2.84046 2.64006 2.84181 2.07323 2.09455 2.64456 2.64930 2.07299 2.09646 2.07501 2.08266 2.85207 2.63153 2.06434 2.08225 2.07946 2.07450 2.63055 2.06433 2.08010 2.08185 2.07464 2.64725 2.64272 2.06382 2.63199 2.06713 2.63589 2.06679 2.63661 2.06398 2.63316 2.06411 2.06376 1.88676 1.87687 1.87344 1.93421 1.96870 1.92025 2.23087 2.25181 1.79945 1.98446 2.20705 2.09152 1.88820 2.22475 2.16687 1.81171 2.06438 2.06536 2.15345 1.93992 2.09786 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2.44683 2.64367 2.64275 2.82825 2.90603 2.89768 2.08103 2.63879 2.84046 2.64006 2.84181 2.07323 2.09456 2.64456 2.64930 2.07299 2.09646 2.07501 2.08266 2.85207 2.63154 2.06434 2.08225 2.07946 2.07450 2.63054 2.06433 2.08010 2.08186 2.07464 2.64725 2.64272 2.06382 2.63198 2.06713 2.63589 2.06679 2.63661 2.06398 2.63316 2.06411 2.06376 1.88676 1.87689 1.87340 1.93425 1.96870 1.92022 2.23090 2.25179 1.79944 1.98447 2.20704 2.09152 1.88820 2.22474 2.16688 1.81171 2.06437 2.06536 2.15345 1.93992 2.09786 2.24385 1.88968 1.95206 1.85829 1.93630 1.91936 1.90652 2.04884 2.10289 2.13115 2.04839 2.10590 2.12873 1.91208 1.92495 1.90212 1.88737 1.89722 1.93976 1.97574 1.90343 1.90517 1.88083 1.91816 1.87788 1.89209 1.89965 1.94508 1.87389 1.91999 1.93128 2.10605 2.08160 2.09551 1.92384 1.94050 1.93875 1.87899 1.88799 1.89185 2.10637 2.08131 2.09550 1.94070 1.92538 1.93766 1.87964 1.88915 1.88942 1.94765 2.08878 2.12365 2.07043 2.10318 2.08994 2.09004 2.10672 2.08106 2.09534 2.10832 2.08626 2.08858 2.09722 2.09023 2.09571 2.09568 2.09103 2.09647 2.08798 2.09764 2.09755 -0.39302 2.69070 1.69626 -1.50320 -2.52140 0.56232 3.05939 -0.06329 -0.03605 3.12445 -3.05234 0.00327 0.04232 3.09794 0.01456 3.13862 1.68320 -1.45697 -1.43843 1.70458 -0.03716 3.04949 -3.09630 -0.00965 -3.14009 1.00440 -1.07695 -0.09725 -2.23594 1.96589 0.01407 -3.06679 3.12938 -0.03831 -0.01371 3.10178 -3.13061 0.03021 0.01248 -3.10988 -2.49857 1.70911 -0.42479 0.57748 -1.49803 2.65126 0.66470 2.75825 -1.47774 2.81296 -1.37667 0.67053 -1.35912 0.73443 2.78163 -0.92437 1.10867 -3.03985 -3.03625 -1.00320 1.13146 1.12828 -3.12186 -0.98719 0.00527 3.13911 -3.10977 0.02407 -1.07302 1.00930 3.11773 2.04122 -2.15965 -0.05122 -0.00278 -3.14085 3.11932 -0.01876 -0.93110 1.15315 -3.03550 2.23062 -1.96831 0.12622 1.00845 3.09150 -1.11649 -1.18987 2.98690 0.94534 1.31739 -1.79629 -0.78174 2.38776 -2.84946 0.32005 0.00376 3.13955 -3.13002 0.00578 -0.00506 -3.14085 3.13299 -0.00280 -3.10820 0.04511 0.00634 -3.12354 3.10944 -0.03922 -0.00453 3.13000 -0.00252 -3.13690 3.12726 -0.00712 -0.00111 3.13742 -3.13562 0.00290 -0.00321 -3.13850 3.13114 -0.00415 0.00501 3.14030 -3.13351 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001502 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.774720e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 18 18 18 26 26 27 36 36 37 37 39 39 41 41 43 2 47 48 49 3 4 5 6 7 8 7 9 10 11 12 13 14 15 16 17 18 19 20 21 21 22 23 24 25 26 27 28 29 30 31 27 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.5979 1.2238 1.2334 1.2319 1.341 1.3599 1.3635 1.4326 1.3708 1.4656 1.2948 1.399 1.3985 1.4966 1.5378 1.5334 1.1012 1.3964 1.5031 1.3971 1.5038 1.0971 1.1084 1.3994 1.402 1.097 1.1094 1.098 1.1021 1.5092 1.3925 1.0924 1.1019 1.1004 1.0978 1.392 1.0924 1.1007 1.1017 1.0979 1.4009 1.3985 1.0921 1.3928 1.0939 1.3949 1.0937 1.3952 1.0922 1.3934 1.0923 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 A91 A92 2 2 2 47 47 48 1 1 3 2 2 5 2 2 7 3 3 3 9 4 4 5 4 4 4 12 12 13 6 6 15 6 6 17 7 7 7 19 19 20 8 8 8 21 21 22 8 8 8 24 24 25 9 9 27 9 9 9 29 29 30 10 10 27 10 10 10 33 33 34 11 13 13 36 15 15 17 26 26 39 26 26 41 36 36 43 37 37 43 39 39 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 21 26 26 26 27 27 27 36 36 36 37 37 37 39 39 39 41 41 41 43 43 43 47 48 49 48 49 49 3 4 4 5 6 6 7 8 8 7 9 10 10 5 11 11 12 13 14 13 14 14 15 16 16 17 18 18 19 20 21 20 21 21 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 29 30 31 30 31 31 27 32 32 33 34 35 34 35 35 12 36 37 37 17 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 108.1034 107.5367 107.34 110.8222 112.798 110.022 127.8197 129.0194 103.1006 113.7014 126.4546 119.8352 108.1857 127.4687 124.1523 103.8034 118.2801 118.3362 123.3837 111.149 120.1984 128.5635 108.2706 111.8447 106.472 110.9412 109.9708 109.2364 117.3899 120.4864 122.106 117.3642 120.6581 121.9681 109.5542 110.2906 108.9833 108.1394 108.7033 111.1392 113.2013 109.0582 109.1583 107.7645 109.9028 107.5944 108.4088 108.8414 111.4462 107.3656 110.0073 110.6536 120.6679 119.2666 120.064 110.2267 111.1825 111.0827 107.659 108.1741 108.3952 120.6859 119.2507 120.0631 111.1934 110.3164 111.0198 107.6958 108.2408 108.2552 111.5923 119.6789 121.676 118.6263 120.5037 119.7449 119.7506 120.7065 119.2367 120.0533 120.7981 119.5338 119.6669 120.1618 119.761 120.0759 120.0739 119.8074 120.1185 119.6321 120.1863 120.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D126 D127 47 47 48 48 49 49 1 1 4 4 1 1 3 3 2 6 2 2 5 5 2 2 8 8 2 2 2 7 7 7 3 3 3 3 10 10 3 3 9 9 4 4 4 5 5 5 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 6 6 16 16 6 6 6 15 15 15 6 6 18 18 6 6 6 17 17 17 7 19 20 8 22 23 8 8 24 24 25 25 9 9 28 28 10 10 32 32 13 13 37 37 13 13 36 36 26 26 40 40 26 26 42 42 36 36 44 44 37 37 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 26 26 26 26 26 26 26 26 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 27 27 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 3 4 3 4 3 4 5 6 5 6 7 8 7 8 7 7 9 10 9 10 5 11 5 11 12 13 14 12 13 14 4 11 15 16 15 16 17 18 17 18 19 20 21 19 20 21 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 27 28 29 30 31 29 30 31 27 32 27 32 33 34 35 33 34 35 12 12 12 11 11 11 36 37 36 37 36 37 17 38 17 38 15 38 15 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 -22.5227 154.1645 97.1812 -86.1316 -144.4706 32.2167 175.2916 -3.6211 -2.0664 179.0209 -174.8868 0.1843 2.4269 177.498 0.8342 179.826 96.419 -83.4993 -82.4334 97.6484 -2.1313 174.7228 -177.4046 -0.5505 -179.915 57.5475 -61.7062 -5.5757 -128.1132 112.6331 0.8077 -175.7146 179.3004 -2.197 -0.7857 177.7169 -179.3713 1.7323 0.7149 -178.1815 -143.1577 97.9239 -24.3383 33.0892 -85.8293 151.9086 38.0878 158.04 -84.6645 161.1743 -78.8736 38.4219 -77.8681 42.0841 159.3796 -52.9609 63.523 -174.1698 -173.9621 -57.4782 64.829 64.6479 -178.8682 -56.561 0.3017 179.8573 -178.1749 1.3806 -61.4927 57.815 178.6198 116.9377 -123.7546 -2.9498 -0.1587 -179.9572 178.7222 -1.0764 -53.3621 66.0571 -173.9357 127.7933 -112.7875 7.2197 57.7792 177.1292 -63.9694 -68.1759 171.1355 54.1626 75.4764 -102.9256 -44.796 136.802 -163.2664 18.3316 0.2159 179.8835 -179.3361 0.3314 -0.2904 -179.9579 179.5065 -0.161 -178.0884 2.5836 0.3623 -178.9657 178.1596 -2.245 -0.2587 179.3367 -0.144 -179.7307 179.1785 -0.4081 -0.0636 179.7602 -179.6584 0.1654 -0.1837 -179.8229 179.4016 -0.2375 0.2866 179.9257 -179.5367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426591116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.04449999999986 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0.000000 1.540901 0.000000 2.533712 1.318425 0.000000 2.575619 1.370994 2.215910 0.000000 3.643589 2.148207 1.362970 2.195117 0.000000 3.076376 2.493832 1.470000 3.642696 2.533184 0.000000 3.725356 2.234855 2.261239 1.404895 1.377724 3.684286 0.000000 3.157950 2.515913 3.580764 1.396680 3.536361 4.960534 2.449914 0.000000 3.744691 3.356395 2.481359 4.489648 3.406512 1.394712 4.533308 5.763216 0.000000 3.706241 3.371721 2.481726 4.500886 3.391346 1.395427 4.535547 5.755574 2.416260 0.000000 4.978066 3.562701 3.642519 2.439639 2.561727 5.029772 1.397267 2.865928 5.827780 5.830704 0.000000 4.538417 3.708321 4.548947 2.378752 4.109449 6.003342 2.771371 1.395609 6.809619 6.798399 2.447887 0.000000 2.928790 3.082557 4.371595 2.547980 4.721054 5.536349 3.855996 1.540000 6.254367 6.251342 4.405495 2.578945 0.000000 3.368584 2.747027 3.762940 1.761285 3.724846 5.101979 2.688516 1.070000 5.665263 6.097179 3.063165 1.752406 1.858583 0.000000 4.781198 4.632884 3.761879 5.833966 4.676910 2.416205 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6.387940 6.484187 6.109392 6.443167 6.285100 3.742435 5.069110 5.699526 4.406078 4.671661 2.874696 4.206343 4.297840 4.923759 4.496662 3.369928 4.772112 5.735948 7.004698 5.307030 7.042842 4.918725 8.112684 7.291318 8.132548 7.345189 9.105604 9.136683 0.000000 1.233427 2.293982 3.257499 3.211944 4.390723 3.695902 4.328890 3.647707 4.630701 3.808531 5.634188 5.105212 3.209607 3.847640 5.494454 5.137107 4.834474 3.505704 6.439922 5.981944 5.816318 5.752873 5.320063 2.230230 3.532619 4.363494 5.582048 6.366257 4.552795 5.537983 6.068465 5.329417 3.961744 2.534589 4.277214 4.655888 5.545236 6.504462 5.983688 4.091872 6.701377 5.747800 6.891433 6.475515 7.628491 7.925109 2.022881 0.000000 1.231937 2.290055 3.507424 2.890717 4.476996 4.225502 4.151664 2.958470 4.732186 4.925348 5.289218 4.472300 3.067027 2.563036 5.802397 4.620823 5.957607 5.026762 6.000993 5.936694 5.091422 4.879041 5.078815 2.324969 3.901408 3.903713 6.338213 6.449022 3.717979 4.973288 5.465779 6.697587 5.296878 4.260420 5.967205 3.747225 5.280237 7.296258 5.031981 2.897577 6.260988 5.760261 6.161069 5.337207 7.299119 7.144955 2.045388 2.019779 0.000000 C20H24BN3O 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 0 0 309.04449999999986 AuxInfo=1/0/N:16,18,43,39,41,27,15,17,36,37,13,12,11,9,10,26,8,7,6,2,1,5,4,3,21/E:(1,2)(4,5)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.4,22.2/rA:49nB4C3NNN2C3C3CC3C3CCCHC3CC3CHHOHHHHC3C3HHHHHHHHC3C3HC3HC3HC3HHHHHH/rB:s1;s2;s2;s3;s3;s4s5;s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11s12;s12;s12;s13;s13;s13;s15s17;s15;s16;s16;s16;s17;s18;s18;s18;s26;s26;s27;s36;s36;s37;s37;s39s41;s39;s41;s43;s1;s1;s1;/rC:.6048,-1.7823,-.7797;.7749,-.2917,-.2296;1.9138,.3477,.0742;-.1772,.6547,-.0127;1.7328,1.6527,.4256;3.2356,-.2035,.0363;.4505,1.8169,.354;-1.6213,.5334,-.2321;4.0122,.0146,-1.1068;3.6826,-.933,1.1425;-.3414,3.0725,.5442;-2.2814,1.8674,.1547;-2.2241,-.6284,.5667;-1.7587,.3438,-1.3082;5.3029,-.5182,-1.1178;3.448,.7658,-2.2801;4.9794,-1.4499,1.0895;2.7809,-1.1643,2.3236;.2412,3.9315,.1885;-.5638,3.2277,1.6189;-1.5187,2.9865,-.2075;-3.2521,1.9463,-.3502;-2.4702,1.8767,1.2478;-1.653,-1.5383,.3399;-2.1012,-.4223,1.6423;-3.6802,-.8346,.2271;5.7821,-1.2415,-.0286;5.9351,-.3683,-1.996;2.5758,.2319,-2.6905;3.1148,1.7721,-1.9849;4.1938,.8683,-3.079;5.3598,-2.0253,1.9367;2.3729,-.2157,2.7046;1.9307,-1.8033,2.0364;3.3219,-1.6587,3.1411;-4.0302,-1.4454,-.9839;-4.7013,-.4007,1.0785;6.7933,-1.6531,-.054;-5.3674,-1.6106,-1.3368;-3.2397,-1.8039,-1.6496;-6.0414,-.5667,.7288;-4.4449,.0682,2.0327;-6.3777,-1.1696,-.4816;-5.6229,-2.0929,-2.2829;-6.826,-.2253,1.4078;-7.4264,-1.3015,-.7565;1.6573,-2.1151,-1.3079;.3497,-2.5075,.1848;-.3434,-1.7774,-1.5662; 0.4983409 0.1086853 0.1014833 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= 488 487 487 487 488 MxSgAt= 49 MxSgA2= 49. 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= 489 488 488 489 489 MxSgAt= 49 MxSgA2= 49. 1 -4.99180314e-01 1.15309066e+00 -1.42304953e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5 6 7 7 7 6 6 6 6 6 6 6 6 1 6 6 6 6 1 1 8 1 1 1 1 6 6 1 1 1 1 1 1 1 1 6 6 1 6 1 6 1 6 1 1 1 1 1 1 0.013901524 0.000146407 -0.017969525 -0.006951875 -0.062108811 -0.018522496 -0.038244221 0.018128785 -0.021256732 0.023475271 0.052426839 0.089788958 -0.042621740 0.051708501 -0.018476545 -0.008248147 0.008239879 -0.002206320 0.145330532 -0.084585652 0.074760714 0.125805483 -0.028478601 -0.065750441 0.000838476 0.008179427 -0.032013369 -0.029883611 -0.006049800 0.014156186 -0.043871941 0.024088954 -0.019728482 -0.107809543 0.033101869 0.001118605 -0.062757329 -0.013258775 0.002699304 0.022304498 -0.000612763 -0.028561222 0.000760520 -0.001312640 0.005567031 -0.000204338 -0.008070172 0.039874698 0.005797570 0.000930374 -0.001768718 0.036241976 0.009352900 -0.016443896 0.005521609 0.021850109 -0.011678509 -0.012404398 0.013988846 0.017123575 0.009823968 -0.000024842 0.003411724 -0.010767439 -0.002335651 -0.019467524 -0.030512106 -0.005519432 0.003886548 0.014344385 -0.002721994 -0.003960535 -0.005495959 -0.013450592 0.007876961 0.018174624 0.005406831 0.011461214 0.002657570 -0.000308616 0.001868957 -0.005306037 -0.001068227 0.001314886 -0.006968769 -0.016407959 -0.012640582 -0.012836361 0.015814317 -0.006121117 0.017621439 0.004664237 -0.006876652 -0.001037977 0.000965191 -0.005527266 -0.014980707 0.014843797 -0.002522119 -0.009517638 -0.017820390 -0.008752457 0.000908772 -0.003346061 0.019185144 -0.001318042 -0.001333103 -0.004111261 -0.004401644 -0.001839730 0.000573753 -0.004125168 0.000014442 -0.002671965 0.000109367 0.000518838 -0.004873255 -0.002800687 -0.001966057 0.002164418 -0.003644373 -0.001186997 0.002427311 0.000830370 -0.000148715 -0.004468700 -0.004057050 -0.001825344 -0.003068711 -0.000166236 -0.000181281 0.004917881 0.004113072 0.001825340 -0.002309551 0.003877515 0.001837246 0.002661189 0.011570983 -0.008696803 0.039736685 0.002576598 -0.016942657 0.039058482 0.004347213 0.013568536 -0.043886276 0.145330532 0.028259387 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1039.83200152955 -1039.83200194513 -0.000000415573 -1039.83200197778 -0.000000032659 -1039.83200197915 -0.000000001367 -1039.83200197934 -0.000000000193 -1039.83200197930 0.000000000044 -1039.83200198 6 1.028513538610e+03 -6.674595924432e+03 2.472728791540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572361536 LenY= 1572116016 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT39222.500S 2025-06-26T18:37:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B C N N N C C C C C C C C H C C C C H H O H H H H C C H H H H H H H H C C H C H C H C H H H H H H -0.330268 0.326119 -0.194975 -0.312204 -0.156259 0.141224 -0.050952 -0.070848 -0.097042 -0.088798 0.395438 0.367508 0.170144 0.048388 -0.075504 0.085870 -0.076222 0.086390 0.055160 0.055943 -0.417932 0.015735 -0.002207 0.041468 0.065321 -0.149683 0.014473 0.014253 0.064257 0.042097 0.021043 0.014754 0.042147 0.066199 0.020162 -0.023962 -0.014824 0.025851 -0.018070 0.015897 -0.018227 0.020089 -0.022016 0.026601 0.027325 0.028308 -0.068213 -0.061282 -0.048677 -0.00000 -19.29427 -14.54886 -14.53662 -14.49363 -10.39335 -10.38797 -10.38133 -10.37381 -10.36984 -10.34296 -10.31869 -10.31851 -10.31834 -10.31424 -10.31057 -10.31016 -10.30902 -10.30817 -10.30747 -10.30676 -10.30275 -10.30274 -10.29983 -10.29960 -6.76520 -1.21798 -1.17602 -1.07051 -0.99290 -0.96397 -0.95112 -0.91856 -0.88541 -0.87322 -0.86471 -0.84475 -0.83080 -0.80180 -0.78427 -0.77577 -0.76849 -0.74102 -0.70493 -0.69843 -0.68953 -0.67979 -0.67704 -0.65069 -0.62957 -0.61061 -0.60685 -0.60405 -0.59157 -0.58395 -0.57147 -0.56290 -0.55777 -0.55284 -0.54386 -0.52474 -0.51583 -0.51519 -0.51239 -0.51013 -0.50230 -0.49995 -0.49664 -0.49247 -0.49177 -0.46828 -0.46198 -0.46157 -0.44216 -0.43996 -0.43633 -0.43511 -0.43227 -0.42615 -0.42242 -0.40354 -0.39558 -0.39050 -0.37799 -0.34934 -0.33922 -0.33417 -0.33038 -0.32468 -0.32216 0.04573 0.04942 0.05302 0.06031 0.06325 0.07014 0.11909 0.13475 0.14329 0.14563 0.15491 0.16014 0.16664 0.17057 0.18052 0.18212 0.19145 0.19412 0.19675 0.20150 0.20872 0.21088 0.21587 0.21922 0.22408 0.23057 0.23530 0.23659 0.23968 0.24287 0.24836 0.25562 0.26297 0.27033 0.28262 0.29577 0.29957 0.30573 0.31039 0.31916 0.32778 0.33603 0.33747 0.35225 0.35983 0.36519 0.37562 0.37811 0.38055 0.38600 0.38870 0.40086 0.40378 0.41498 0.41757 0.43323 0.44112 0.44172 0.45877 0.46540 0.47123 0.47659 0.48542 0.49093 0.49173 0.49953 0.50654 0.51180 0.51622 0.52307 0.53297 0.54057 0.54430 0.54874 0.55114 0.55510 0.55787 0.56703 0.57374 0.57708 0.57988 0.58384 0.58639 0.59218 0.60213 0.61441 0.62029 0.62286 0.63157 0.63913 0.64351 0.65225 0.66169 0.66770 0.67762 0.68004 0.68661 0.69614 0.69938 0.70650 0.70955 0.71234 0.71873 0.72067 0.72155 0.72654 0.73012 0.73320 0.73746 0.74060 0.74558 0.75267 0.75620 0.76017 0.76103 0.76580 0.77117 0.77650 0.78312 0.78479 0.79073 0.79241 0.79778 0.80158 0.80739 0.81068 0.81397 0.82270 0.82450 0.82730 0.82847 0.83804 0.84654 0.85483 0.85702 0.85838 0.86506 0.87541 0.87888 0.89167 0.89495 0.90375 0.91419 0.92607 0.93131 0.94816 0.95697 0.96692 0.97853 0.98383 1.00361 1.00786 1.01273 1.02548 1.03156 1.03541 1.05318 1.08124 1.10370 1.12169 1.13777 1.15558 1.16333 1.18782 1.19290 1.21682 1.22823 1.23303 1.23619 1.24856 1.25851 1.26329 1.27339 1.28590 1.29070 1.30224 1.30781 1.32371 1.32580 1.32831 1.33525 1.34267 1.35358 1.35923 1.36862 1.37348 1.38163 1.38658 1.39737 1.41357 1.42887 1.44664 1.47178 1.49082 1.52783 1.54532 1.54672 1.56426 1.56947 1.58632 1.59775 1.60484 1.61181 1.61697 1.62704 1.62878 1.63184 1.63700 1.64908 1.66144 1.66236 1.67258 1.69283 1.70829 1.71265 1.73712 1.74502 1.74923 1.75747 1.76032 1.76790 1.78377 1.79219 1.79556 1.80060 1.80178 1.81101 1.81541 1.82611 1.82783 1.83375 1.83848 1.84438 1.84631 1.85176 1.85690 1.85863 1.86829 1.88067 1.88489 1.88642 1.89154 1.89357 1.90105 1.90222 1.91187 1.91745 1.91866 1.92642 1.92856 1.93967 1.96115 1.97168 1.97612 1.98231 1.98929 2.00643 2.00858 2.01245 2.02197 2.02749 2.03279 2.04168 2.04962 2.05375 2.06133 2.06695 2.07202 2.08314 2.08974 2.09969 2.11309 2.11676 2.12763 2.13705 2.15710 2.17018 2.17700 2.18896 2.19280 2.20025 2.20575 2.21724 2.22194 2.22980 2.23752 2.23829 2.24551 2.26098 2.26970 2.28083 2.31783 2.32699 2.33410 2.33822 2.35089 2.35909 2.36523 2.37298 2.37886 2.38194 2.38665 2.38940 2.39368 2.39703 2.42193 2.42663 2.43155 2.45882 2.46777 2.48451 2.50569 2.51463 2.52412 2.53183 2.55073 2.55217 2.56661 2.58199 2.60350 2.61031 2.62315 2.63570 2.63715 2.65055 2.66468 2.68051 2.68939 2.69227 2.69677 2.70587 2.71831 2.72717 2.73648 2.74091 2.75321 2.78176 2.78498 2.79351 2.80996 2.81612 2.81850 2.84063 2.85309 2.86539 2.88982 2.91217 2.91917 2.92794 2.94092 2.95558 2.96670 2.97089 2.97904 2.99862 3.01468 3.02744 3.03472 3.03617 3.04842 3.06148 3.06835 3.10581 3.11965 3.15611 3.15778 3.17599 3.17875 3.20929 3.21432 3.22631 3.26520 3.33733 3.35334 3.38776 3.41604 3.43719 3.59103 3.61155 3.68677 3.71813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B C N N N C C C C C C C C H C C C C H H O H H H H C C H H H H H H H H C C H C H C H C H H H H H H -0.203014 0.307655 -0.236861 -0.290269 -0.058796 0.086252 -0.060342 0.021902 -0.054123 -0.055139 0.324489 0.220163 0.099739 0.068075 -0.080951 0.040072 -0.081401 0.046290 0.070446 0.050877 -0.394124 0.071567 0.009441 0.077196 0.018037 -0.086336 0.026855 0.008486 0.074531 0.051061 0.032881 0.008371 0.042424 0.074734 0.032901 -0.036531 -0.039893 0.021692 -0.012109 0.033434 -0.015422 0.005651 -0.018452 0.025896 0.022181 0.024761 -0.066371 -0.086385 -0.121544 -0.00000 -5.12471254e-01 1.41888502e+00 8.15242562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3026 3.6064 2.0721 4.3585 -130.7371 -159.2745 -142.6165 -2.0133 -1.7316 -1.2624 13.4723 -15.0651 1.5928 -2.0133 -1.7316 -1.2624 -18.8056 66.5333 9.3623 5.3309 -30.5083 -16.9415 2.0394 12.3376 18.6549 -37.7732 -10622.8622 -2009.4064 -1144.5292 -167.0409 -60.4859 19.7998 4.4818 1.2915 -19.3499 -2368.1207 -2010.4873 -514.9290 17.0271 46.2186 -2.0639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1039.832002 5.197E-9 2.535E-6 5.8674975,-8.6664719,2.7989744,6.7777404,3.0468529,2.1126681 C01 [X(C20H24B1N3O1)] -1.3586178 1.0352519 0.151305 0.000003205 -0.000001322 0.000001843 0.000002792 0.000000702 0.000010140 -0.000001441 0.000001307 -0.000005116 -0.000000604 0.000007641 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 141 C1[X(C20H24BN3O)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.04449999999986 AuxInfo=1/0/N:16,18,43,39,41,27,15,17,36,37,13,12,11,9,10,26,8,7,6,2,1,5,4,3,21/E:(1,2)(4,5)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.4,22.2/rA:49nB4C3NNN2C3C3CC3C3CCCHC3CC3CHHOHHHHC3C3HHHHHHHHC3C3HC3HC3HC3HHHHHH/rB:s1;s2;s2;s3;s3;s4s5;s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11s12;s12;s12;s13;s13;s13;s15s17;s15;s16;s16;s16;s17;s18;s18;s18;s26;s26;s27;s36;s36;s37;s37;s39s41;s39;s41;s43;s1;s1;s1;/rC:.3,-5.5221,-4.5801;-.43,-4.1306,-4.2904;.0086,-3.1139,-3.5338;-1.6044,-3.6597,-4.7887;-.8017,-2.0177,-3.5657;1.2113,-3.0887,-2.7558;-1.7717,-2.3731,-4.3462;-2.5064,-4.3301,-5.7295;2.3499,-2.4985,-3.3146;1.1874,-3.6568,-1.4781;-2.9258,-1.5538,-4.8328;-3.7022,-3.4008,-5.9963;-2.9766,-5.6897,-5.1987;-1.9332,-4.4815,-6.6575;3.5077,-2.4708,-2.5345;2.3167,-1.9525,-4.7147;2.3675,-3.6092,-.732;-.0605,-4.3118,-.9534;-2.6089,-.5109,-4.9578;-3.7522,-1.5772,-4.0945;-3.3436,-2.0477,-6.0738;-4.1662,-3.6792,-6.9505;-4.4606,-3.5455,-5.1997;-2.0922,-6.2782,-4.9207;-3.5664,-5.5291,-4.2816;-3.7888,-6.4339,-6.2303;3.515,-3.0192,-1.2545;4.4153,-2.0192,-2.9416;2.0972,-2.7588,-5.4329;1.5348,-1.186,-4.8241;3.2814,-1.5047,-4.9869;2.3836,-4.0443,.2698;-.925,-3.6339,-1.0228;-.2946,-5.2142,-1.5403;.0615,-4.6067,.097;-3.1427,-7.0455,-7.3124;-5.1834,-6.5047,-6.1557;4.4295,-2.991,-.6581;-3.8743,-7.704,-8.2978;-2.0509,-7.011,-7.3718;-5.9187,-7.1652,-7.1399;-5.7023,-6.0418,-5.3115;-5.2658,-7.7641,-8.2154;-3.3544,-8.1793,-9.1325;-7.0072,-7.214,-7.0635;-5.8397,-8.2828,-8.9863;1.4991,-5.3696,-4.389;-.1659,-6.3558,-3.7996;.0383,-5.8392,-5.7415; 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 48 49 11 12 14 14 14 12 12 12 12 12 12 12 12 1 12 12 12 12 1 1 16 1 1 1 1 12 12 1 1 1 1 1 1 1 1 12 12 1 12 1 12 1 12 1 1 1 1 1 1 11.0093053 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 1 0 1 0 1 1 1 1 1 1 2.7500000 3.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e7_H.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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 18 18 18 26 26 27 36 36 37 37 39 39 41 41 43 2 47 48 49 3 4 5 6 7 8 7 9 10 11 12 13 14 15 16 17 18 19 20 21 21 22 23 24 25 26 27 28 29 30 31 27 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.5979 1.2238 1.2334 1.2319 1.341 1.3599 1.3635 1.4326 1.3708 1.4656 1.2948 1.399 1.3985 1.4966 1.5378 1.5334 1.1012 1.3964 1.5031 1.3971 1.5038 1.0971 1.1084 1.3994 1.402 1.097 1.1094 1.098 1.1021 1.5092 1.3925 1.0924 1.1019 1.1004 1.0978 1.392 1.0924 1.1007 1.1017 1.0979 1.4009 1.3985 1.0921 1.3928 1.0939 1.3949 1.0937 1.3952 1.0922 1.3934 1.0923 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A88 A89 A90 A91 A92 2 2 2 47 47 48 1 1 3 2 2 5 2 2 7 3 3 3 9 4 4 5 4 4 4 12 12 13 6 6 15 6 6 17 7 7 7 19 19 20 8 8 8 21 21 22 8 8 8 24 24 25 9 9 27 9 9 9 29 29 30 10 10 27 10 10 10 33 33 34 11 13 13 36 15 15 17 26 26 39 26 26 41 36 36 43 37 37 43 39 39 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 21 26 26 26 27 27 27 36 36 36 37 37 37 39 39 39 41 41 41 43 43 43 47 48 49 48 49 49 3 4 4 5 6 6 7 8 8 7 9 10 10 5 11 11 12 13 14 13 14 14 15 16 16 17 18 18 19 20 21 20 21 21 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 29 30 31 30 31 31 27 32 32 33 34 35 34 35 35 12 36 37 37 17 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 108.1034 107.5367 107.34 110.8222 112.798 110.022 127.8197 129.0194 103.1006 113.7014 126.4546 119.8352 108.1857 127.4687 124.1523 103.8034 118.2801 118.3362 123.3837 111.149 120.1984 128.5635 108.2706 111.8447 106.472 110.9412 109.9708 109.2364 117.3899 120.4864 122.106 117.3642 120.6581 121.9681 109.5542 110.2906 108.9833 108.1394 108.7033 111.1392 113.2013 109.0582 109.1583 107.7645 109.9028 107.5944 108.4088 108.8414 111.4462 107.3656 110.0073 110.6536 120.6679 119.2666 120.064 110.2267 111.1825 111.0827 107.659 108.1741 108.3952 120.6859 119.2507 120.0631 111.1934 110.3164 111.0198 107.6958 108.2408 108.2552 111.5923 119.6789 121.676 118.6263 120.5037 119.7449 119.7506 120.7065 119.2367 120.0533 120.7981 119.5338 119.6669 120.1618 119.761 120.0759 120.0739 119.8074 120.1185 119.6321 120.1863 120.1807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D127 D128 47 47 48 48 49 49 1 1 4 4 1 1 3 3 2 6 2 2 5 5 2 2 8 8 2 2 2 7 7 7 3 3 3 3 10 10 3 3 9 9 4 4 4 5 5 5 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 6 6 16 16 6 6 6 15 15 15 6 6 18 18 6 6 6 17 17 17 7 19 20 8 22 23 8 8 24 24 25 25 9 9 28 28 10 10 32 32 13 13 37 37 13 13 36 36 26 26 40 40 26 26 42 42 36 36 44 44 37 37 45 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 26 26 26 26 26 26 26 26 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 27 27 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 3 4 3 4 3 4 5 6 5 6 7 8 7 8 7 7 9 10 9 10 5 11 5 11 12 13 14 12 13 14 4 11 15 16 15 16 17 18 17 18 19 20 21 19 20 21 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 27 28 29 30 31 29 30 31 27 32 27 32 33 34 35 33 34 35 12 12 12 11 11 11 36 37 36 37 36 37 17 38 17 38 15 38 15 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -22.5227 154.1645 97.1812 -86.1316 -144.4706 32.2167 175.2916 -3.6211 -2.0664 179.0209 -174.8868 0.1843 2.4269 177.498 0.8342 179.826 96.419 -83.4993 -82.4334 97.6484 -2.1313 174.7228 -177.4046 -0.5505 -179.915 57.5475 -61.7062 -5.5757 -128.1132 112.6331 0.8077 -175.7146 179.3004 -2.197 -0.7857 177.7169 -179.3713 1.7323 0.7149 -178.1815 -143.1577 97.9239 -24.3383 33.0892 -85.8293 151.9086 38.0878 158.04 -84.6645 161.1743 -78.8736 38.4219 -77.8681 42.0841 159.3796 -52.9609 63.523 -174.1698 -173.9621 -57.4782 64.829 64.6479 -178.8682 -56.561 0.3017 179.8573 -178.1749 1.3806 -61.4927 57.815 178.6198 116.9377 -123.7546 -2.9498 -0.1587 -179.9572 178.7222 -1.0764 -53.3621 66.0571 -173.9357 127.7933 -112.7875 7.2197 57.7792 177.1292 -63.9694 -68.1759 171.1355 54.1626 75.4764 -102.9256 -44.796 136.802 -163.2664 18.3316 0.2159 179.8835 -179.3361 0.3314 -0.2904 -179.9579 179.5065 -0.161 -178.0884 2.5836 0.3623 -178.9657 178.1596 -2.245 -0.2587 179.3367 -0.144 -179.7307 179.1785 -0.4081 -0.0636 179.7602 -179.6584 0.1654 -0.1837 -179.8229 179.4016 -0.2375 0.2866 179.9257 -179.5367 0.1025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00190 0.00205 0.00249 0.00299 0.00356 0.00478 0.00717 0.01040 0.01193 0.01428 0.01589 0.01666 0.01721 0.01782 0.01827 0.01865 0.01872 0.02103 0.02163 0.02193 0.02354 0.02501 0.02590 0.02594 0.02638 0.02738 0.02945 0.02973 0.03057 0.03074 0.04129 0.04223 0.04314 0.04435 0.04503 0.04564 0.04893 0.05012 0.05156 0.05552 0.05560 0.05828 0.05874 0.05892 0.06350 0.07032 0.07943 0.10167 0.10293 0.10679 0.10728 0.11021 0.11227 0.11264 0.11285 0.11500 0.11870 0.12022 0.12173 0.12216 0.12230 0.12329 0.12367 0.12452 0.12639 0.14435 0.14536 0.14678 0.14968 0.15127 0.15398 0.18301 0.18547 0.19040 0.19140 0.19348 0.19530 0.19558 0.19741 0.19865 0.20064 0.20505 0.20844 0.21017 0.21261 0.21522 0.22119 0.22313 0.22979 0.24501 0.25057 0.26087 0.26466 0.29392 0.29973 0.30887 0.31419 0.31685 0.31976 0.32780 0.33025 0.33459 0.33845 0.33931 0.34229 0.34255 0.34386 0.34563 0.34665 0.34824 0.34942 0.35086 0.35194 0.35204 0.35959 0.36160 0.36242 0.36385 0.36392 0.36393 0.36411 0.36543 0.36601 0.37504 0.38846 0.42965 0.43150 0.43203 0.43621 0.45308 0.46456 0.47848 0.49240 0.49423 0.49792 0.51092 0.51178 0.52884 0.53439 0.65558 Angle between quadratic step and forces= 77.34 degrees. 1 2 0.00053798 0.00000010 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A88 A89 A90 A91 A92 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 D127 D128 3.01960 2.31258 2.33084 2.32802 2.53418 2.56985 2.57671 2.70727 2.59043 2.76963 2.44683 2.64366 2.64275 2.82826 2.90600 2.89768 2.08103 2.63880 2.84046 2.64006 2.84181 2.07323 2.09455 2.64456 2.64930 2.07299 2.09646 2.07501 2.08266 2.85207 2.63153 2.06434 2.08225 2.07946 2.07450 2.63055 2.06433 2.08010 2.08185 2.07464 2.64725 2.64272 2.06382 2.63199 2.06713 2.63589 2.06679 2.63661 2.06398 2.63316 2.06411 2.06376 1.88676 1.87687 1.87344 1.93421 1.96870 1.92025 2.23087 2.25181 1.79945 1.98446 2.20705 2.09152 1.88820 2.22475 2.16687 1.81171 2.06438 2.06536 2.15345 1.93992 2.09786 2.24386 1.88968 1.95206 1.85829 1.93629 1.91935 1.90654 2.04884 2.10288 2.13115 2.04839 2.10588 2.12874 1.91208 1.92493 1.90212 1.88739 1.89723 1.93975 1.97574 1.90343 1.90517 1.88084 1.91817 1.87788 1.89209 1.89964 1.94510 1.87388 1.91999 1.93127 2.10605 2.08159 2.09551 1.92382 1.94050 1.93876 1.87900 1.88799 1.89185 2.10637 2.08132 2.09550 1.94069 1.92538 1.93766 1.87965 1.88916 1.88941 1.94765 2.08879 2.12365 2.07042 2.10319 2.08994 2.09004 2.10673 2.08107 2.09533 2.10832 2.08626 2.08858 2.09722 2.09022 2.09572 2.09568 2.09103 2.09646 2.08797 2.09765 2.09755 -0.39310 2.69068 1.69613 -1.50328 -2.52149 0.56229 3.05942 -0.06320 -0.03606 3.12450 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0.4983409 0.1086853 0.1014833 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= 489 488 489 489 489 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1039.83200197933 -1039.83200198 1 1.028513539386e+03 -6.674595928153e+03 2.472728794484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572361536 LenY= 1572116016 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 14932 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.39D-14 1.00D-09 XBig12= 1.37D+02 3.45D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.39D-14 1.00D-09 XBig12= 1.24D+01 4.17D-01. 147 vectors produced by pass 2 Test12= 3.39D-14 1.00D-09 XBig12= 2.60D-01 4.74D-02. 147 vectors produced by pass 3 Test12= 3.39D-14 1.00D-09 XBig12= 3.33D-03 4.36D-03. 147 vectors produced by pass 4 Test12= 3.39D-14 1.00D-09 XBig12= 2.32D-05 3.66D-04. 147 vectors produced by pass 5 Test12= 3.39D-14 1.00D-09 XBig12= 1.26D-07 2.65D-05. 126 vectors produced by pass 6 Test12= 3.39D-14 1.00D-09 XBig12= 6.19D-10 1.75D-06. 35 vectors produced by pass 7 Test12= 3.39D-14 1.00D-09 XBig12= 2.76D-12 1.03D-07. 3 vectors produced by pass 8 Test12= 3.39D-14 1.00D-09 XBig12= 1.14D-14 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1046 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.394 -12.608 194.190 -4.277 5.773 210.832 310.861 -13.121 230.353 -4.149 8.176 262.684 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT13166.300S 2025-06-26T18:55:43.000 -19.29427 -14.54886 -14.53662 -14.49363 -10.39335 -10.38797 -10.38133 -10.37381 -10.36984 -10.34296 -10.31869 -10.31851 -10.31834 -10.31424 -10.31057 -10.31016 -10.30902 -10.30817 -10.30747 -10.30676 -10.30275 -10.30274 -10.29983 -10.29960 -6.76520 -1.21798 -1.17602 -1.07051 -0.99290 -0.96397 -0.95112 -0.91856 -0.88541 -0.87322 -0.86471 -0.84475 -0.83080 -0.80180 -0.78427 -0.77577 -0.76849 -0.74102 -0.70493 -0.69843 -0.68953 -0.67979 -0.67704 -0.65069 -0.62957 -0.61061 -0.60685 -0.60405 -0.59157 -0.58395 -0.57147 -0.56290 -0.55777 -0.55284 -0.54386 -0.52474 -0.51583 -0.51519 -0.51239 -0.51013 -0.50230 -0.49995 -0.49664 -0.49247 -0.49177 -0.46828 -0.46198 -0.46157 -0.44216 -0.43996 -0.43633 -0.43511 -0.43227 -0.42615 -0.42242 -0.40354 -0.39558 -0.39050 -0.37799 -0.34934 -0.33922 -0.33417 -0.33038 -0.32468 -0.32216 0.04573 0.04942 0.05302 0.06031 0.06325 0.07014 0.11909 0.13475 0.14329 0.14563 0.15491 0.16014 0.16664 0.17057 0.18052 0.18212 0.19145 0.19412 0.19675 0.20150 0.20872 0.21088 0.21587 0.21922 0.22408 0.23057 0.23530 0.23659 0.23968 0.24287 0.24836 0.25562 0.26297 0.27033 0.28262 0.29577 0.29957 0.30573 0.31039 0.31916 0.32778 0.33603 0.33747 0.35225 0.35983 0.36519 0.37562 0.37811 0.38055 0.38600 0.38870 0.40086 0.40378 0.41498 0.41757 0.43323 0.44112 0.44172 0.45877 0.46540 0.47123 0.47659 0.48542 0.49093 0.49173 0.49953 0.50654 0.51180 0.51622 0.52307 0.53297 0.54057 0.54430 0.54874 0.55114 0.55510 0.55787 0.56703 0.57374 0.57708 0.57988 0.58384 0.58639 0.59218 0.60213 0.61441 0.62029 0.62286 0.63157 0.63913 0.64351 0.65226 0.66169 0.66770 0.67762 0.68004 0.68661 0.69614 0.69938 0.70650 0.70955 0.71234 0.71873 0.72067 0.72155 0.72654 0.73012 0.73320 0.73746 0.74060 0.74558 0.75267 0.75620 0.76017 0.76103 0.76580 0.77117 0.77650 0.78312 0.78479 0.79073 0.79241 0.79778 0.80158 0.80739 0.81068 0.81397 0.82270 0.82450 0.82730 0.82847 0.83804 0.84654 0.85483 0.85702 0.85838 0.86506 0.87541 0.87888 0.89167 0.89495 0.90375 0.91419 0.92607 0.93131 0.94816 0.95697 0.96692 0.97853 0.98383 1.00361 1.00786 1.01273 1.02548 1.03156 1.03541 1.05318 1.08124 1.10370 1.12169 1.13777 1.15558 1.16333 1.18782 1.19290 1.21682 1.22823 1.23303 1.23619 1.24856 1.25851 1.26329 1.27339 1.28590 1.29070 1.30224 1.30781 1.32371 1.32580 1.32831 1.33525 1.34267 1.35358 1.35923 1.36862 1.37348 1.38163 1.38658 1.39737 1.41357 1.42887 1.44664 1.47178 1.49082 1.52783 1.54532 1.54672 1.56426 1.56947 1.58632 1.59775 1.60484 1.61181 1.61697 1.62704 1.62878 1.63184 1.63700 1.64908 1.66144 1.66236 1.67258 1.69283 1.70829 1.71265 1.73712 1.74502 1.74923 1.75747 1.76032 1.76790 1.78377 1.79219 1.79556 1.80060 1.80178 1.81101 1.81541 1.82611 1.82783 1.83375 1.83848 1.84438 1.84631 1.85176 1.85690 1.85863 1.86829 1.88067 1.88489 1.88642 1.89154 1.89357 1.90105 1.90222 1.91187 1.91745 1.91866 1.92642 1.92856 1.93967 1.96115 1.97168 1.97612 1.98231 1.98929 2.00643 2.00858 2.01245 2.02197 2.02749 2.03279 2.04168 2.04962 2.05375 2.06133 2.06695 2.07202 2.08314 2.08974 2.09969 2.11309 2.11676 2.12763 2.13705 2.15710 2.17018 2.17700 2.18896 2.19280 2.20025 2.20575 2.21724 2.22194 2.22980 2.23752 2.23829 2.24551 2.26098 2.26970 2.28083 2.31783 2.32699 2.33410 2.33822 2.35089 2.35909 2.36523 2.37298 2.37886 2.38194 2.38665 2.38940 2.39368 2.39703 2.42193 2.42663 2.43155 2.45882 2.46777 2.48451 2.50569 2.51463 2.52412 2.53183 2.55073 2.55217 2.56661 2.58199 2.60350 2.61031 2.62315 2.63570 2.63715 2.65055 2.66468 2.68051 2.68939 2.69227 2.69677 2.70587 2.71831 2.72717 2.73648 2.74091 2.75321 2.78176 2.78498 2.79351 2.80996 2.81612 2.81850 2.84063 2.85309 2.86539 2.88982 2.91217 2.91917 2.92794 2.94092 2.95558 2.96670 2.97089 2.97904 2.99862 3.01468 3.02744 3.03472 3.03617 3.04842 3.06148 3.06835 3.10581 3.11965 3.15611 3.15778 3.17599 3.17875 3.20929 3.21432 3.22631 3.26520 3.33733 3.35334 3.38776 3.41604 3.43719 3.59103 3.61155 3.68677 3.71813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B C N N N C C C C C C C C H C C C C H H O H H H H C C H H H H H H H H C C H C H C H C H H H H H H -0.203014 0.307655 -0.236862 -0.290269 -0.058797 0.086252 -0.060341 0.021902 -0.054124 -0.055139 0.324489 0.220163 0.099739 0.068074 -0.080951 0.040072 -0.081402 0.046290 0.070446 0.050877 -0.394124 0.071567 0.009441 0.077196 0.018037 -0.086336 0.026855 0.008486 0.074531 0.051061 0.032881 0.008371 0.042424 0.074734 0.032902 -0.036531 -0.039892 0.021692 -0.012109 0.033434 -0.015422 0.005651 -0.018452 0.025896 0.022181 0.024761 -0.066371 -0.086385 -0.121544 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 17 18 21 26 27 36 37 39 41 43 B C N N N C C C C C C C C C C C C O C C C C C C C -0.477313 0.307655 -0.236862 -0.290269 -0.058797 0.086252 -0.060341 0.089976 -0.054124 -0.055139 0.445812 0.301172 0.194972 -0.072465 0.198545 -0.073031 0.196350 -0.394124 -0.086336 0.048547 -0.003096 -0.034241 0.013787 0.006760 0.006309 -0.00000 -5.12473488e-01 1.41888402e+00 8.15243123e-01 3.25394489e+02 -1.26078257e+01 1.94190098e+02 -4.27740172e+00 5.77290017e+00 2.10831511e+02 -2.1285 0.0006 0.0009 0.0011 4.0136 4.9360 17.6434 21.8046 33.2658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5944 21.7753 33.2535 45.6399 60.8523 73.6661 90.5174 109.6256 136.5571 158.0462 164.2979 176.9896 195.0023 208.2067 229.7899 234.6976 245.2216 259.5747 303.2755 332.4233 340.1563 360.4807 379.1201 399.0443 422.9363 434.9331 479.9547 496.1791 497.7425 523.5909 535.3312 547.3985 554.7132 575.9578 598.9092 615.7841 636.7998 637.3572 679.2394 721.5338 728.9884 743.0146 774.6908 788.8723 797.7928 799.6316 810.4480 852.4241 876.7374 882.9992 898.4907 920.3160 926.2819 947.1307 956.7728 1007.8610 1012.1259 1017.7148 1019.6983 1021.2725 1023.0071 1039.9159 1048.3628 1051.5100 1061.3368 1063.7273 1064.1102 1068.3416 1073.7136 1115.2794 1116.7848 1120.6477 1134.2267 1145.7033 1160.5156 1177.8656 1187.2200 1191.5213 1200.4433 1207.4270 1219.6633 1244.1989 1262.2046 1264.2267 1284.1276 1300.0633 1325.4720 1334.5467 1338.7108 1347.1220 1358.8808 1360.8599 1374.1875 1384.5922 1401.1708 1402.1439 1408.9205 1424.5623 1451.1163 1466.1760 1467.4332 1469.1682 1471.7457 1475.7111 1479.7698 1487.7390 1497.4652 1500.1851 1525.9312 1534.4170 1546.9852 1569.4563 1676.2247 1688.9032 1700.1072 1701.5324 1703.3329 2401.5230 2445.0665 2505.3991 2995.5611 3007.7877 3052.1885 3053.4044 3072.9146 3102.3742 3141.4571 3143.1098 3156.3515 3164.5914 3167.6108 3170.6849 3171.6269 3191.2583 3194.4712 3201.4388 3207.7089 3210.2968 3217.0859 3224.2079 3228.0456 4.1602 3.9384 4.6374 3.7542 4.3124 4.3574 3.3777 3.6309 2.5487 1.2670 2.1494 1.1696 1.3185 3.5227 3.4780 2.6905 2.9607 3.6678 2.9399 3.7784 3.4275 3.2364 2.4214 2.4410 2.8690 2.8604 4.2674 3.5905 3.8671 3.5063 3.0593 4.7243 3.8903 4.0556 4.4563 4.1712 5.4365 3.5480 3.2688 6.3248 1.9428 2.0843 4.6782 3.3780 1.3378 2.2325 2.6927 3.0952 1.3973 1.5111 2.2088 2.2577 1.3012 2.2557 1.4607 2.0229 1.4752 1.3947 3.0437 5.2189 1.3984 1.3406 2.7372 3.2809 1.6211 2.0054 1.6215 1.8461 1.9161 2.0915 1.7428 1.4843 1.4588 1.3116 1.7197 1.1024 1.4405 1.1766 1.1454 1.4989 2.8440 2.2999 4.3456 1.2856 1.5098 2.8646 1.6740 1.3078 1.2520 2.0338 2.4011 3.3191 4.6464 1.4801 1.5035 1.3909 1.4086 1.4398 2.6321 1.0475 1.0882 1.1578 1.4079 1.1356 1.1666 1.1581 3.0940 2.4736 4.2327 3.0408 2.6167 7.2145 6.1925 6.9191 8.4597 6.4188 10.2921 1.0419 1.1059 1.1066 1.0726 1.0720 1.0382 1.0383 1.0670 1.0862 1.1034 1.1028 1.1023 1.0955 1.0966 1.1042 1.1046 1.0891 1.0904 1.0874 1.0911 1.0934 1.0962 1.0996 1.1009 0.0008 0.0011 0.0030 0.0046 0.0094 0.0139 0.0163 0.0257 0.0280 0.0186 0.0342 0.0216 0.0295 0.0900 0.1082 0.0873 0.1049 0.1456 0.1593 0.2460 0.2337 0.2478 0.2051 0.2290 0.3024 0.3188 0.5792 0.5208 0.5645 0.5663 0.5166 0.8341 0.7053 0.7927 0.9418 0.9319 1.2989 0.8492 0.8886 1.9400 0.6083 0.6780 1.6542 1.2386 0.5017 0.8410 1.0421 1.3251 0.6328 0.6941 1.0506 1.1266 0.6578 1.1922 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0.0660851 -0.034192 -0.2464159 0.0624928 0.0666141 0.1179486 -0.1758055 -0.165452 0.0216582 -0.1028726 0.0080758 -0.1314082 -0.0567615 -0.1173225 -0.15512 -0.3731593 284.2820966|31.0497711|205.393547|46.4591659|25.0856788|240.7404548 0.000003166 -0.000001278 0.000001851 0.000002575 0.000000664 0.000009999 -0.000001317 0.000001152 -0.000005118 -0.000000487 0.000007773 -0.000008457 0.000003057 0.000003639 -0.000000314 -0.000001505 -0.000000919 0.000001937 -0.000006360 -0.000007122 0.000001095 0.000008429 -0.000006838 0.000000752 0.000001603 0.000001868 -0.000000751 -0.000002534 -0.000001713 -0.000003091 -0.000001260 -0.000006006 0.000001914 -0.000010205 0.000006672 0.000000526 0.000001798 -0.000002043 0.000004199 -0.000000769 -0.000001188 0.000000793 -0.000001805 0.000001263 -0.000001850 -0.000001374 0.000000607 0.000002041 0.000003353 0.000001601 -0.000000076 0.000001276 0.000000615 0.000000701 -0.000001612 -0.000000602 -0.000000368 -0.000000769 0.000001337 0.000001409 0.000002548 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-0.000001006 0.000000104 -0.000002369 -0.000003156 0.000000743 -0.000004079 309.04449999999986 AuxInfo=1/0/N:16,18,43,39,41,27,15,17,36,37,13,12,11,9,10,26,8,7,6,2,1,5,4,3,21/E:(1,2)(4,5)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.4,22.2/rA:49nB4C3NNN2C3C3CC3C3CCCHC3CC3CHHOHHHHC3C3HHHHHHHHC3C3HC3HC3HC3HHHHHH/rB:s1;s2;s2;s3;s3;s4s5;s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11s12;s12;s12;s13;s13;s13;s15s17;s15;s16;s16;s16;s17;s18;s18;s18;s26;s26;s27;s36;s36;s37;s37;s39s41;s39;s41;s43;s1;s1;s1;/rC:.3,-5.5221,-4.5801;-.43,-4.1306,-4.2903;.0086,-3.1139,-3.5338;-1.6044,-3.6597,-4.7887;-.8017,-2.0177,-3.5657;1.2113,-3.0887,-2.7558;-1.7717,-2.3731,-4.3462;-2.5064,-4.3301,-5.7295;2.3499,-2.4985,-3.3146;1.1874,-3.6568,-1.4781;-2.9258,-1.5538,-4.8328;-3.7022,-3.4008,-5.9963;-2.9766,-5.6897,-5.1987;-1.9332,-4.4815,-6.6575;3.5077,-2.4708,-2.5345;2.3167,-1.9525,-4.7147;2.3675,-3.6092,-.732;-.0605,-4.3118,-.9534;-2.6089,-.5109,-4.9578;-3.7522,-1.5772,-4.0945;-3.3436,-2.0477,-6.0738;-4.1662,-3.6792,-6.9505;-4.4606,-3.5455,-5.1997;-2.0922,-6.2782,-4.9207;-3.5664,-5.5291,-4.2816;-3.7888,-6.4339,-6.2303;3.515,-3.0192,-1.2545;4.4153,-2.0192,-2.9416;2.0972,-2.7588,-5.4329;1.5348,-1.186,-4.8241;3.2814,-1.5047,-4.9869;2.3836,-4.0443,.2698;-.925,-3.6339,-1.0228;-.2946,-5.2142,-1.5403;.0615,-4.6067,.097;-3.1427,-7.0455,-7.3124;-5.1834,-6.5047,-6.1557;4.4295,-2.991,-.6581;-3.8743,-7.704,-8.2978;-2.0509,-7.011,-7.3718;-5.9187,-7.1652,-7.1399;-5.7023,-6.0418,-5.3115;-5.2658,-7.7641,-8.2154;-3.3544,-8.1793,-9.1325;-7.0072,-7.214,-7.0635;-5.8397,-8.2828,-8.9863;1.4991,-5.3696,-4.389;-.1659,-6.3558,-3.7996;.0383,-5.8392,-5.7415; Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 141 C1[X(C20H24BN3O)] RwB97XD 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 0 0 309.04449999999986 AuxInfo=1/0/N:16,18,43,39,41,27,15,17,36,37,13,12,11,9,10,26,8,7,6,2,1,5,4,3,21/E:(1,2)(4,5)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.4,22.2/rA:49nB4C3NNN2C3C3CC3C3CCCHC3CC3CHHOHHHHC3C3HHHHHHHHC3C3HC3HC3HC3HHHHHH/rB:s1;s2;s2;s3;s3;s4s5;s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11s12;s12;s12;s13;s13;s13;s15s17;s15;s16;s16;s16;s17;s18;s18;s18;s26;s26;s27;s36;s36;s37;s37;s39s41;s39;s41;s43;s1;s1;s1;/rC:.3,-5.5221,-4.5801;-.43,-4.1306,-4.2904;.0086,-3.1139,-3.5338;-1.6044,-3.6597,-4.7887;-.8017,-2.0177,-3.5657;1.2113,-3.0887,-2.7558;-1.7717,-2.3731,-4.3462;-2.5064,-4.3301,-5.7295;2.3499,-2.4985,-3.3146;1.1874,-3.6568,-1.4781;-2.9258,-1.5538,-4.8328;-3.7022,-3.4008,-5.9963;-2.9766,-5.6897,-5.1987;-1.9332,-4.4815,-6.6575;3.5077,-2.4708,-2.5345;2.3167,-1.9525,-4.7147;2.3675,-3.6092,-.732;-.0605,-4.3118,-.9534;-2.6089,-.5109,-4.9578;-3.7522,-1.5772,-4.0945;-3.3436,-2.0477,-6.0738;-4.1662,-3.6792,-6.9505;-4.4606,-3.5455,-5.1997;-2.0922,-6.2782,-4.9207;-3.5664,-5.5291,-4.2816;-3.7888,-6.4339,-6.2303;3.515,-3.0192,-1.2545;4.4153,-2.0192,-2.9416;2.0972,-2.7588,-5.4329;1.5348,-1.186,-4.8241;3.2814,-1.5047,-4.9869;2.3836,-4.0443,.2698;-.925,-3.6339,-1.0228;-.2946,-5.2142,-1.5403;.0615,-4.6067,.097;-3.1427,-7.0455,-7.3124;-5.1834,-6.5047,-6.1557;4.4295,-2.991,-.6581;-3.8743,-7.704,-8.2978;-2.0509,-7.011,-7.3718;-5.9187,-7.1652,-7.1399;-5.7023,-6.0418,-5.3115;-5.2658,-7.7641,-8.2154;-3.3544,-8.1793,-9.1325;-7.0072,-7.214,-7.0635;-5.8397,-8.2828,-8.9863;1.4991,-5.3696,-4.389;-.1659,-6.3558,-3.7996;.0383,-5.8392,-5.7415; chk=e7_H.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 48 49 11 12 14 14 14 12 12 12 12 12 12 12 12 1 12 12 12 12 1 1 16 1 1 1 1 12 12 1 1 1 1 1 1 1 1 12 12 1 12 1 12 1 12 1 1 1 1 1 1 11.0093053 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 1 0 1 0 1 1 1 1 1 1 2.7500000 3.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e7_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1260 A 1111 A 1111 1683 1260 89 89 2133.5654031451 49 49 49 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 -0.0438108418 0.000000 1.597901 0.000000 2.641880 1.341030 0.000000 2.671851 1.359904 2.115281 0.000000 3.811052 2.264426 1.363534 2.199171 0.000000 3.174896 2.476668 1.432628 3.519480 2.419782 0.000000 3.776632 2.211789 2.092419 1.370794 1.294805 3.455428 0.000000 3.258439 2.534232 3.553198 1.465626 3.596560 4.919820 2.506571 0.000000 3.866038 3.368011 2.430769 4.376998 3.197974 1.398966 4.250650 5.724508 0.000000 3.726834 3.278527 2.431065 4.330553 3.316794 1.398481 4.316247 5.671934 2.462900 0.000000 5.120275 3.628106 3.568169 2.486550 2.516454 4.877052 1.496650 2.947526 5.570518 5.709180 0.000000 4.745823 3.761675 4.462734 2.434345 4.029102 5.894099 2.739620 1.537791 6.680830 6.662370 2.316871 0.000000 3.338699 3.121126 4.279965 2.484309 4.569520 5.501919 3.630134 1.533386 6.488883 5.942541 4.152333 2.530147 0.000000 3.222663 2.826028 3.924117 2.067864 4.112209 5.201058 3.132654 1.101234 5.783831 6.102802 3.589752 2.175844 2.162563 0.000000 4.876978 4.619881 3.695436 5.712176 4.454221 2.388392 5.582543 7.059350 1.396392 2.811845 6.893019 8.051826 7.714014 7.116623 0.000000 4.102149 3.531054 2.840918 4.277329 3.324025 2.519934 4.126547 5.472230 1.503105 3.828210 5.259013 6.321976 6.497736 5.313446 2.537782 0.000000 4.768895 4.556281 3.695956 5.677632 4.539476 2.388220 5.632398 7.017788 2.811381 1.397058 7.004335 8.037278 7.269092 7.373549 2.417609 4.313787 0.000000 3.840346 3.362238 2.845739 4.185479 3.554772 2.522298 4.265897 5.365964 3.830590 1.503820 5.555750 6.286730 5.331500 6.006084 4.315212 5.036313 2.537302 0.000000 5.806589 4.277269 3.956554 3.309464 2.733905 5.107637 2.131372 3.897728 5.589318 6.034608 1.097107 3.259613 5.197373 4.371631 6.864914 5.138021 7.226456 6.080812 0.000000 5.676122 4.194652 4.101108 3.071096 3.029685 5.358468 2.149190 3.435644 6.220355 5.964020 1.108390 2.635305 4.328155 4.279323 7.479226 6.112066 7.272313 5.565361 1.785873 0.000000 5.251486 4.000997 4.338785 2.697179 3.571050 5.730568 2.358184 2.455394 6.342868 6.651204 1.399442 1.401950 3.763572 2.872863 7.723081 5.821967 7.974299 6.490221 2.036357 2.075030 0.000000 5.381645 4.608675 5.424262 3.352145 5.053489 6.845579 3.771186 2.160977 7.554738 7.655623 3.246644 1.096979 2.919965 2.390786 8.935954 7.071725 9.020256 7.295407 4.053902 3.570235 2.026641 0.000000 5.191752 4.173179 4.789087 2.887890 4.288585 6.192900 3.054996 2.171482 7.143765 6.764796 2.541093 1.109401 2.607614 3.064152 8.470724 6.978933 8.160170 6.162774 3.563149 2.365909 2.062808 1.780412 0.000000 2.531878 2.787971 4.043493 2.666766 4.653320 5.076671 3.960051 2.149512 6.049669 5.429433 4.798136 3.468141 1.098046 2.503949 7.179825 6.180052 6.675216 4.871799 5.790452 5.053403 4.559844 3.895654 3.626899 0.000000 3.877898 3.434106 4.378676 2.756974 4.526129 5.577588 3.631087 2.158106 6.717311 5.827777 4.064095 2.736474 1.102097 3.067520 7.902440 6.898593 7.176146 4.984993 5.153226 3.960631 3.921921 3.302280 2.361590 1.772768 0.000000 4.502495 4.511171 5.719619 3.813928 5.960388 6.947172 4.910031 2.514243 7.853201 7.420091 5.149121 3.043384 1.509248 2.727186 9.088710 7.723844 8.724162 6.800722 6.171986 5.305725 4.411554 2.872234 3.139508 2.148846 2.160052 0.000000 5.259374 5.100434 4.183221 6.253742 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.04449999999986 AuxInfo=1/0/N:16,18,43,39,41,27,15,17,36,37,13,12,11,9,10,26,8,7,6,2,1,5,4,3,21/E:(1,2)(4,5)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.4,22.2/rA:49nB4C3NNN2C3C3CC3C3CCCHC3CC3CHHOHHHHC3C3HHHHHHHHC3C3HC3HC3HC3HHHHHH/rB:s1;s2;s2;s3;s3;s4s5;s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11s12;s12;s12;s13;s13;s13;s15s17;s15;s16;s16;s16;s17;s18;s18;s18;s26;s26;s27;s36;s36;s37;s37;s39s41;s39;s41;s43;s1;s1;s1;/rC:.6048,-1.7823,-.7797;.7749,-.2917,-.2296;1.9138,.3477,.0742;-.1772,.6547,-.0127;1.7328,1.6527,.4256;3.2356,-.2035,.0363;.4505,1.8169,.354;-1.6213,.5334,-.2321;4.0122,.0146,-1.1068;3.6826,-.933,1.1425;-.3414,3.0725,.5442;-2.2814,1.8674,.1547;-2.2241,-.6284,.5667;-1.7587,.3438,-1.3082;5.3029,-.5182,-1.1178;3.448,.7658,-2.2801;4.9794,-1.4499,1.0895;2.7809,-1.1643,2.3236;.2412,3.9315,.1885;-.5638,3.2277,1.6189;-1.5187,2.9865,-.2075;-3.2521,1.9463,-.3502;-2.4702,1.8767,1.2478;-1.653,-1.5383,.3399;-2.1012,-.4223,1.6423;-3.6802,-.8346,.2271;5.7821,-1.2415,-.0286;5.9351,-.3683,-1.996;2.5758,.2319,-2.6905;3.1148,1.7721,-1.9849;4.1938,.8683,-3.079;5.3598,-2.0253,1.9367;2.3729,-.2157,2.7046;1.9307,-1.8033,2.0364;3.3219,-1.6587,3.1411;-4.0302,-1.4454,-.9839;-4.7013,-.4007,1.0785;6.7933,-1.6531,-.054;-5.3674,-1.6106,-1.3368;-3.2397,-1.8039,-1.6496;-6.0414,-.5667,.7288;-4.4449,.0682,2.0327;-6.3777,-1.1696,-.4816;-5.6229,-2.0929,-2.2829;-6.826,-.2253,1.4078;-7.4264,-1.3015,-.7565;1.6573,-2.1151,-1.3079;.3497,-2.5075,.1848;-.3434,-1.7774,-1.5662; 0.4983409 0.1086853 0.1014833 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= 1236 1236 1236 1236 1236 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1040.41540138652 -1040.67452079892 -0.259119412397 -1040.94212196260 -0.267601163681 -1040.94243511797 -0.000313155376 -1040.94249720306 -0.000062085083 -1040.94251187203 -0.000014668970 -1040.94251238385 -0.000000511820 -1040.94251254033 -0.000000156479 -1040.94251255630 -0.000000015970 -1040.94251255943 -0.000000003135 -1040.94251256016 -0.000000000733 -1040.94251256029 -0.000000000131 -1040.94251256 12 1.035158389891e+03 -6.683603173740e+03 2.473980678985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569661778 LenY= 1568072918 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. 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0.63907 0.64346 0.65271 0.65805 0.66433 0.66775 0.66896 0.67725 0.68658 0.69007 0.69390 0.69953 0.70890 0.71817 0.72063 0.72883 0.73186 0.74066 0.74196 0.74680 0.74944 0.75196 0.75524 0.75926 0.76386 0.76621 0.76953 0.77058 0.77801 0.78119 0.78879 0.79276 0.79819 0.80338 0.80996 0.81284 0.81764 0.81889 0.82636 0.83298 0.84038 0.84432 0.84661 0.84959 0.85343 0.86431 0.86735 0.87306 0.87449 0.88061 0.88351 0.88789 0.89344 0.89788 0.90836 0.91385 0.92093 0.92376 0.93092 0.93240 0.93975 0.94366 0.94829 0.96021 0.96562 0.96845 0.97130 0.97995 0.98447 0.99127 0.99519 1.00674 1.00857 1.01675 1.02270 1.02527 1.02898 1.03313 1.03456 1.04002 1.04208 1.04720 1.05040 1.05543 1.06228 1.06372 1.07086 1.07461 1.07873 1.08220 1.08892 1.09267 1.09689 1.10123 1.10465 1.11102 1.11389 1.11832 1.12178 1.12731 1.13014 1.13681 1.14336 1.14517 1.15046 1.15728 1.16016 1.16582 1.17654 1.17914 1.18463 1.19176 1.19545 1.20105 1.21266 1.21530 1.22107 1.22254 1.23065 1.23559 1.23795 1.24213 1.24551 1.24841 1.26019 1.26828 1.27200 1.27991 1.28223 1.28441 1.29199 1.30219 1.30319 1.30650 1.31407 1.31990 1.32374 1.32784 1.33544 1.33577 1.34021 1.34769 1.35315 1.35724 1.36310 1.36374 1.36773 1.37661 1.37823 1.39230 1.39481 1.39715 1.39899 1.40389 1.40691 1.41296 1.42144 1.42331 1.43009 1.43292 1.43763 1.44319 1.44919 1.45189 1.45515 1.46305 1.46624 1.47071 1.48054 1.48518 1.49333 1.49385 1.49864 1.50254 1.50634 1.50996 1.51828 1.52155 1.53038 1.53827 1.54456 1.54801 1.54862 1.55650 1.55699 1.56241 1.56617 1.57110 1.57803 1.57919 1.58394 1.58705 1.59117 1.59828 1.60537 1.61201 1.61558 1.61753 1.62650 1.63157 1.63587 1.63983 1.64862 1.65161 1.65799 1.66605 1.67314 1.67548 1.68196 1.68770 1.69496 1.70213 1.70808 1.71491 1.71635 1.72341 1.72927 1.73882 1.74417 1.75169 1.75477 1.75898 1.76629 1.76977 1.77727 1.78378 1.78947 1.79426 1.80011 1.80718 1.81340 1.81725 1.81888 1.82983 1.83286 1.85324 1.85469 1.86864 1.87102 1.88284 1.88928 1.89490 1.90163 1.91953 1.92151 1.93021 1.93568 1.94409 1.94987 1.95399 1.96602 1.98422 1.98660 1.99460 2.00841 2.01897 2.02023 2.03175 2.04151 2.05195 2.06127 2.06383 2.07625 2.08034 2.08437 2.09493 2.09947 2.10931 2.11560 2.12204 2.12898 2.13590 2.14210 2.14490 2.15832 2.16975 2.17589 2.18511 2.19857 2.20143 2.21753 2.22745 2.23439 2.23973 2.25335 2.26304 2.27236 2.29169 2.29685 2.30525 2.30963 2.32042 2.32535 2.33992 2.34649 2.34965 2.35401 2.36158 2.37665 2.37892 2.38455 2.38732 2.39978 2.41151 2.42227 2.42312 2.43230 2.43825 2.44780 2.45628 2.46108 2.46675 2.46816 2.48731 2.49153 2.49369 2.49949 2.51229 2.51523 2.52596 2.54349 2.54705 2.55812 2.58382 2.59074 2.59440 2.60575 2.61327 2.62983 2.63389 2.63841 2.64810 2.65171 2.65597 2.66690 2.67159 2.69376 2.69834 2.70968 2.72050 2.72975 2.73183 2.73715 2.74517 2.75597 2.76152 2.77285 2.78417 2.78577 2.79085 2.79787 2.80580 2.80935 2.81565 2.82348 2.82935 2.83384 2.84330 2.84998 2.85494 2.86192 2.86534 2.87283 2.87992 2.89047 2.89188 2.89943 2.90429 2.91018 2.91322 2.91919 2.92346 2.92626 2.92918 2.93539 2.93954 2.94521 2.95737 2.96072 2.97142 2.97500 2.97905 2.98404 2.98995 2.99302 2.99889 3.00382 3.00747 3.01454 3.01863 3.02643 3.03173 3.03501 3.03882 3.04600 3.04866 3.05433 3.05766 3.06640 3.07081 3.07611 3.08774 3.09335 3.09522 3.09908 3.10327 3.10841 3.11121 3.11641 3.12300 3.12536 3.12684 3.13136 3.13399 3.13884 3.14698 3.14748 3.15288 3.15523 3.16445 3.16566 3.16797 3.17272 3.17627 3.18418 3.18680 3.19303 3.20084 3.20777 3.21235 3.21388 3.22669 3.23178 3.23801 3.23964 3.24561 3.25021 3.25150 3.25960 3.26496 3.26810 3.27065 3.28145 3.28551 3.28677 3.28954 3.29544 3.30159 3.30421 3.31120 3.31837 3.32876 3.33177 3.33643 3.33983 3.34849 3.35192 3.35691 3.36408 3.36821 3.37140 3.37918 3.38043 3.38986 3.39576 3.40319 3.40854 3.41134 3.41243 3.41893 3.42704 3.43095 3.43291 3.43732 3.44691 3.44883 3.45646 3.46564 3.47088 3.47230 3.47882 3.48251 3.49090 3.49340 3.49708 3.50093 3.50493 3.51044 3.51313 3.51685 3.51971 3.52544 3.52758 3.53805 3.54092 3.54358 3.54707 3.55433 3.55649 3.56272 3.57297 3.57494 3.58442 3.59119 3.59948 3.60312 3.60908 3.61284 3.61638 3.62139 3.62716 3.63103 3.63551 3.64167 3.64506 3.65289 3.65467 3.65556 3.66164 3.66729 3.67198 3.67888 3.68645 3.68970 3.70452 3.71099 3.71611 3.72011 3.72290 3.72651 3.73391 3.73930 3.74323 3.75068 3.76168 3.77028 3.77520 3.77871 3.78342 3.79450 3.80616 3.81159 3.81776 3.82351 3.82759 3.83227 3.83767 3.84383 3.84943 3.85606 3.85778 3.86707 3.87242 3.87599 3.88144 3.88456 3.88927 3.89334 3.89805 3.90213 3.90862 3.91063 3.91710 3.91939 3.92859 3.93117 3.93564 3.94101 3.94868 3.95078 3.96127 3.96774 3.96848 3.97513 3.97858 3.98564 3.99304 3.99951 4.00214 4.01030 4.01385 4.02214 4.02507 4.03102 4.03687 4.04878 4.05299 4.06132 4.06410 4.07518 4.07937 4.08379 4.08642 4.09775 4.10197 4.10847 4.11249 4.11410 4.12518 4.13141 4.14258 4.14535 4.15132 4.15532 4.15846 4.16120 4.16479 4.16923 4.17281 4.17967 4.18961 4.19339 4.19787 4.20131 4.20385 4.21059 4.21992 4.22654 4.22827 4.23432 4.23774 4.24642 4.25328 4.25901 4.26256 4.26490 4.27816 4.28144 4.28592 4.29074 4.29460 4.30089 4.30588 4.30951 4.31270 4.31783 4.32382 4.32814 4.33242 4.33353 4.34017 4.34346 4.34586 4.34962 4.35810 4.36112 4.36245 4.37602 4.37685 4.37828 4.38258 4.39001 4.39541 4.39645 4.40296 4.41191 4.41869 4.41934 4.42338 4.43271 4.44544 4.45042 4.46783 4.47774 4.47925 4.49347 4.50634 4.51194 4.52099 4.52323 4.52687 4.53379 4.54633 4.55458 4.57180 4.60215 4.60521 4.60962 4.61505 4.62747 4.62834 4.63278 4.64116 4.65290 4.66763 4.68215 4.68725 4.69838 4.70973 4.71280 4.71568 4.72029 4.73034 4.73319 4.73584 4.73991 4.74393 4.75610 4.76553 4.76783 4.77951 4.79379 4.79746 4.80009 4.80984 4.81378 4.82404 4.82711 4.83447 4.83856 4.84652 4.85540 4.85970 4.86936 4.87195 4.88202 4.88591 4.88757 4.90025 4.90480 4.91350 4.92225 4.92650 4.93465 4.94954 4.95176 4.95409 4.96213 4.97244 4.98459 4.99217 5.00188 5.00827 5.01384 5.03246 5.03375 5.04379 5.04599 5.05047 5.05800 5.06135 5.06628 5.08438 5.08486 5.08970 5.10196 5.11653 5.12716 5.14162 5.16257 5.16806 5.17482 5.18100 5.18701 5.19343 5.21362 5.21708 5.23540 5.24933 5.25452 5.25819 5.26656 5.27269 5.27865 5.28287 5.29983 5.31457 5.31988 5.32463 5.32976 5.33590 5.33751 5.34405 5.35671 5.36275 5.37723 5.38022 5.38886 5.39478 5.40960 5.41626 5.42055 5.42527 5.43435 5.44013 5.44972 5.45403 5.46295 5.46707 5.47460 5.48332 5.49731 5.50907 5.51975 5.52168 5.53198 5.54288 5.56416 5.56814 5.57662 5.58847 5.59857 5.60728 5.61874 5.62862 5.63664 5.66183 5.67663 5.68803 5.69510 5.71606 5.72063 5.73355 5.75701 5.76287 5.77052 5.77399 5.78450 5.79315 5.79636 5.80779 5.81240 5.81687 5.85519 5.87481 5.88333 5.92492 5.93080 5.96344 5.97874 6.01563 6.04430 6.07244 6.07406 6.09068 6.10944 6.11985 6.13733 6.15394 6.19330 6.22504 6.27470 6.30767 6.43103 6.47928 6.54793 6.57246 6.58643 6.74114 6.83852 6.99082 7.11088 7.18691 7.42067 7.47859 16.21240 22.77176 22.79731 23.19955 23.21133 23.25689 23.27759 23.28306 23.30846 23.34113 23.34333 23.36143 23.37422 23.39923 23.47853 23.60448 23.64579 23.76879 23.78536 24.12805 24.15578 32.51848 33.22261 33.44378 44.42280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B C N N N C C C C C C C C H C C C C H H O H H H H C C H H H H H H H H C C H C H C H C H H H H H H -0.270790 0.006363 0.147459 -0.006338 -0.271506 0.124592 0.128537 0.031923 -0.078237 -0.051183 0.047536 -0.031940 -0.122025 0.106914 -0.079999 -0.249342 -0.091601 -0.251344 0.108180 0.087542 -0.320030 0.112302 0.079015 0.145107 0.085194 0.035266 -0.102868 0.103292 0.111381 0.099337 0.083636 0.102771 0.094308 0.115193 0.084872 -0.194150 -0.178677 0.117281 -0.119080 0.132425 -0.112900 0.103761 -0.122168 0.122933 0.119421 0.121291 -0.008508 -0.037974 -0.057174 -0.00000 -1.3311 3.5393 2.0237 4.2888 -131.3457 -159.4914 -142.9611 -2.2638 -1.9061 -1.1960 13.2537 -14.8920 1.6383 -2.2638 -1.9061 -1.1960 -18.5814 68.8252 10.2045 5.0043 -31.3142 -16.9931 1.8772 12.2671 18.1043 -38.9248 -10664.4301 -2027.9015 -1159.8305 -172.5697 -66.2783 16.5982 3.8454 0.0144 -18.3663 -2384.5080 -2016.5797 -520.6268 18.0649 48.7496 -2.6204 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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) GINC-NODO01 NSF 2025-06-26T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1040.9425126 RMSD=5.629e-09 Dipole=-1.3465232,1.0079775,0.1340662 Quadrupole=6.0360206,-8.7192043,2.6831837,6.600822,2.9848936,1.9763459 PG=C01 [X(C20H24B1N3O1)] 0 0.3000038397 -5.5221232929 -4.5801460905 0 -0.4299553926 -4.1305533855 -4.2903498745 0 0.0085802256 -3.1138557392 -3.5337953331 0 -1.6044090956 -3.6597274705 -4.7886675447 0 -0.8017162342 -2.0176682597 -3.5656874235 0 1.2113111245 -3.0887399148 -2.7558295128 0 -1.7717435825 -2.3731420764 -4.3462033762 0 -2.5063586402 -4.3301381041 -5.7294627692 0 2.3499241068 -2.4984647345 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