Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 2-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 74 75 375 (5D, 7F) def2SVP 120 120 C1[X(C11H25BIN4)] C1[X(C11H25BIN4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 325.85997 0 2 AuxInfo=1/0/N:27,31,35,39,4,5,2,1,3,6,26,25;13,17,21,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12);(1,2,3)/CRV:5.3,6.3,7.3;/rA:42nBC3NC3C3NHHHHCICHHHCHHHCHHHNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s11;s13;s13;s13;s11;s17;s17;s17;s11;s21;s21;s21;s1;s1;s26;s27;s27;s27;s26;s31;s31;s31;s25;s35;s35;s35;s25;s39;s39;s39;/rC:-1.676,-.6094,-.1306;-1.9844,.9496,-.1859;-1.4996,1.9614,-.9448;-2.0248,3.1729,-.5512;-2.8933,2.9125,.4602;-2.8567,1.5474,.656;-.6985,1.8254,-1.5519;-1.7389,4.1122,-1.0134;-3.5216,3.5768,1.0445;-3.3977,.9949,1.3114;3.4905,.1935,.0693;1.0203,-.0313,.1855;3.9673,.0289,1.4936;5.0719,.1124,1.5438;3.5469,.8017,2.1561;3.6915,-.9553,1.9033;3.9415,-.9172,-.8503;3.5002,-.8186,-1.8546;5.0439,-.8992,-.9679;3.667,-1.9079,-.4558;3.7326,1.5755,-.4914;4.8201,1.7719,-.5834;3.2921,1.6898,-1.4947;3.3098,2.3581,.1582;-2.1746,-1.2286,1.1101;-1.6633,-1.366,-1.369;-1.7569,-.7297,-2.6566;-.7791,-.3368,-3.015;-2.1062,-1.4492,-3.4173;-2.4785,.0997,-2.6439;-.9384,-2.6158,-1.4336;-1.4766,-3.3613,-2.0473;.0695,-2.4742,-1.8718;-.7893,-3.036,-.4318;-1.6754,-.8637,2.4155;-2.4799,-.9038,3.1752;-.8664,-1.5395,2.7579;-1.251,.1501,2.4107;-2.8174,-2.5198,1.102;-3.2323,-2.73,.1074;-2.133,-3.3508,1.3725;-3.6478,-2.5449,1.8326; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=85_tBuI_TS.log chk=85_tBuI_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 11 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 13 13 13 17 17 17 21 21 21 25 25 26 26 27 27 27 31 31 31 35 35 35 39 39 39 2 12 25 26 3 6 4 7 5 8 6 9 10 12 13 17 21 14 15 16 18 19 20 22 23 24 35 39 27 31 28 29 30 32 33 34 36 37 38 40 41 42 1.5902 2.7757 1.4735 1.4513 1.3546 1.3517 1.3778 1.0144 1.3584 1.0852 1.3795 1.085 1.0137 2.4831 1.511 1.511 1.5109 1.1089 1.1013 1.1012 1.1014 1.1089 1.1011 1.1088 1.1017 1.1015 1.4444 1.4425 1.4393 1.4463 1.1131 1.1039 1.0994 1.1055 1.1081 1.0965 1.1072 1.1084 1.099 1.098 1.11 1.1063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 12 12 25 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 13 13 17 11 11 11 14 14 15 11 11 11 18 18 19 11 11 11 22 22 23 1 1 35 1 1 27 26 26 26 28 28 29 26 26 26 32 32 33 25 25 25 36 36 37 25 25 25 40 40 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 12 25 26 25 26 26 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 17 21 17 21 21 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 35 39 39 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 89.3207 112.0607 118.8904 108.6815 101.3758 120.1604 133.0339 122.4903 104.4467 111.1241 121.1871 126.149 106.7281 122.6142 130.657 106.1624 130.8294 123.0082 111.4973 120.3956 128.0954 105.0677 105.0006 105.0461 113.5458 113.5098 113.495 110.4153 111.7215 111.6538 107.4695 107.4568 107.9266 111.6916 110.446 111.6502 107.471 107.9011 107.485 110.4883 111.6426 111.685 107.3462 107.4284 108.0498 122.5399 121.477 112.6601 122.1612 119.5369 112.0079 112.7687 110.4227 111.4634 106.6211 108.3057 106.9756 111.3156 111.292 111.0073 108.027 108.3574 106.6575 111.0894 112.1725 111.257 107.2335 108.4848 106.3725 110.1711 113.2058 110.5513 108.0904 108.0748 106.5493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 1 1 12 12 11 11 8 8 -1 -2 184.4305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 191.6962 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 12 12 25 25 26 26 2 2 2 25 25 25 26 26 26 2 2 12 12 26 26 2 2 12 12 25 25 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 12 12 12 17 17 17 21 21 21 12 12 12 13 13 13 21 21 21 12 12 12 13 13 13 17 17 17 1 1 1 39 39 39 1 1 1 35 35 35 1 1 1 31 31 31 1 1 1 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 35 35 35 35 35 35 39 39 39 39 39 39 27 27 27 27 27 27 31 31 31 31 31 31 3 6 3 6 3 6 13 17 21 13 17 21 13 17 21 35 39 35 39 35 39 27 31 27 31 27 31 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 36 37 38 36 37 38 40 41 42 40 41 42 28 29 30 28 29 30 32 33 34 32 33 34 53.8302 -123.8827 163.7576 -13.9553 -48.8056 133.4815 101.425 -139.5562 -21.5967 -13.4552 105.5636 -136.4769 -139.1926 -20.1737 97.7857 -63.2827 138.8214 33.8127 -124.0832 149.7439 -8.152 7.7908 157.6812 -87.7877 62.1028 152.5561 -57.5534 -175.9098 -9.2353 2.0982 168.7728 176.5305 -4.6162 -1.7434 177.1099 -1.6978 178.027 -167.5644 12.1604 0.5544 -179.4649 -179.1401 0.8407 0.7575 -177.9857 -179.2251 2.0317 179.8734 -60.5833 60.3904 65.6872 -174.7696 -53.7958 -65.9036 53.6397 174.6134 60.3861 179.9322 -60.5313 174.6124 -65.8415 53.695 -53.7895 65.7565 -174.7069 -179.9208 -60.5357 60.5628 65.8433 -174.7716 -53.6731 -65.7724 53.6127 174.7112 145.1185 -94.8777 24.1446 -55.2322 64.7717 -176.206 -23.4288 97.7305 -142.8167 176.677 -62.1637 57.2891 82.085 -158.7516 -39.9904 -69.8312 49.3323 168.0934 142.3599 -97.0699 21.564 -64.9018 55.6684 174.3023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 393 A 375 A 642 393 1558.8574160154 42 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. saddle point Step number 104 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06349 -0.00004 0.00095 0.00160 0.00247 0.00263 0.00330 0.00352 0.00416 0.00532 0.00608 0.00716 0.00762 0.00836 0.00921 0.01049 0.01257 0.01270 0.01614 0.01986 0.02539 0.02826 0.03335 0.03916 0.04084 0.04157 0.04336 0.04350 0.04402 0.04447 0.04475 0.04540 0.04551 0.05385 0.05700 0.06018 0.06113 0.06176 0.06200 0.06211 0.06255 0.06345 0.06391 0.07857 0.09794 0.10088 0.10298 0.10551 0.10581 0.11086 0.11292 0.11838 0.11862 0.12263 0.12527 0.12579 0.12933 0.13227 0.13470 0.13887 0.14113 0.14145 0.14524 0.15735 0.16171 0.16443 0.16468 0.16764 0.16809 0.17158 0.17349 0.17809 0.17967 0.18050 0.20663 0.21887 0.22270 0.23082 0.24031 0.25874 0.28565 0.30427 0.30718 0.30789 0.31466 0.31797 0.32030 0.32166 0.32389 0.32460 0.32515 0.32524 0.32791 0.33259 0.33408 0.33709 0.34041 0.34234 0.34305 0.34355 0.34421 0.34588 0.34734 0.35154 0.35640 0.35743 0.36209 0.38363 0.38555 0.39376 0.39769 0.39868 0.40398 0.40942 0.41976 0.45318 0.46771 0.47760 0.48249 0.57715 R14 R1 R5 R6 R2 1 0.91109 0.14145 -0.09755 -0.09040 -0.08847 D60 D21 D5 D70 D52 1.053197113e-11 -4.20351802e-05 Linear search 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 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 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 2.96432 6.03472 2.74065 2.71732 2.58615 2.58002 2.60539 1.91323 2.56261 2.05062 2.60949 2.05036 1.90951 4.81700 2.85109 2.85125 2.85103 2.09549 2.07980 2.07963 2.08005 2.09552 2.07959 2.09548 2.08044 2.08005 2.72712 2.72604 2.72039 2.73221 2.10039 2.08797 2.07572 2.09086 2.09171 2.07198 2.09613 2.09190 2.07541 2.07437 2.09521 2.09077 1.36867 2.04053 2.10473 1.81333 1.72513 2.11354 2.28914 2.17644 1.81517 1.93501 2.11359 2.17476 1.86938 2.13742 2.27636 1.85902 2.28082 2.14329 1.94203 2.13435 2.20678 1.82448 1.82200 1.82256 1.98993 1.98939 1.98922 1.92021 1.95019 1.94956 1.87709 1.87701 1.88678 1.95015 1.92047 1.94961 1.87678 1.88651 1.87731 1.92107 1.94954 1.94986 1.87548 1.87674 1.88810 2.16835 2.12636 1.97208 2.16673 2.10211 1.96851 1.96528 1.93093 1.94253 1.85893 1.89239 1.86930 1.95504 1.93174 1.93193 1.88286 1.89628 1.86284 1.95524 1.94100 1.93888 1.86395 1.90619 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-0.02257 -0.02521 -0.02754 0.01158 0.01195 0.01105 0.01440 0.01476 0.01387 0.01025 0.01124 0.01162 -0.00222 -0.00123 -0.00085 -0.03853 -0.03850 -0.04156 -0.02617 -0.02615 -0.02921 2.95900 6.01361 2.74204 2.71483 2.58737 2.57982 2.60601 1.91289 2.56205 2.05054 2.60990 2.05037 1.90951 4.82935 2.85053 2.85085 2.85025 2.09553 2.07962 2.07935 2.08014 2.09570 2.07961 2.09588 2.08032 2.07946 2.72810 2.72701 2.72005 2.73214 2.10027 2.08794 2.07585 2.09107 2.09159 2.07181 2.09617 2.09231 2.07429 2.07417 2.09517 2.09097 1.36921 2.04563 2.10146 1.80513 1.72936 2.11253 2.28761 2.17716 1.81528 1.93452 2.11458 2.17362 1.86939 2.13768 2.27610 1.85948 2.28051 2.14316 1.94185 2.13281 2.20818 1.81412 1.82266 1.82548 1.97907 2.01084 1.98393 1.92040 1.94952 1.94897 1.87690 1.87792 1.88721 1.94987 1.92128 1.95040 1.87543 1.88630 1.87747 1.92117 1.95039 1.95066 1.87494 1.87733 1.88620 2.17809 2.12206 1.96593 2.16920 2.10256 1.96918 1.96445 1.93197 1.94208 1.85958 1.89206 1.86930 1.95753 1.92963 1.93103 1.88270 1.89780 1.86190 1.95622 1.93748 1.94364 1.86325 1.90680 1.85181 1.92795 1.96814 1.93062 1.88736 1.88295 1.86357 3.29318 3.34640 1.22743 -2.01323 2.96036 -0.28030 -0.41036 2.63216 2.51214 -1.74093 0.35906 0.47921 2.50933 -1.67387 -1.67300 0.35711 2.45710 -0.82125 2.53279 0.64059 -2.28855 2.55101 -0.37813 -0.23206 2.57883 -1.66112 1.14977 2.67154 -0.80076 -3.13711 -0.34644 0.08834 2.87902 -3.14006 -0.02482 -0.07540 3.03985 -0.06995 3.07750 -2.84636 0.30109 0.02058 -3.11122 -3.12750 0.02388 0.03536 -3.07849 -3.11506 0.05427 -3.13470 -1.05149 1.06435 1.18015 -3.01982 -0.90399 -1.14824 0.93497 3.05081 1.09870 -3.10230 -1.01722 3.06186 -1.13914 0.94594 -0.88017 1.20202 -2.99609 -3.13166 -1.04983 1.06652 1.17167 -3.02969 -0.91334 -1.15448 0.92735 3.04370 2.20460 -1.99674 0.06246 -1.13286 0.94899 3.00819 -0.26075 1.85333 -2.34434 3.06956 -1.09954 0.98598 1.68060 -2.52368 -0.44718 -1.15248 0.92643 3.00293 2.24517 -1.93595 0.12282 -1.19178 0.91029 2.96906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 2.851800 0.632037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141932e-04 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 13 13 13 17 17 17 21 21 21 25 25 26 26 27 27 27 31 31 31 35 35 35 39 39 39 2 12 25 26 3 6 4 7 5 8 6 9 10 12 13 17 21 14 15 16 18 19 20 22 23 24 35 39 27 31 28 29 30 32 33 34 36 37 38 40 41 42 1.5686 3.1934 1.4503 1.4379 1.3685 1.3653 1.3787 1.0124 1.3561 1.0851 1.3809 1.085 1.0105 2.549 1.5087 1.5088 1.5087 1.1089 1.1006 1.1005 1.1007 1.1089 1.1005 1.1089 1.1009 1.1007 1.4431 1.4426 1.4396 1.4458 1.1115 1.1049 1.0984 1.1064 1.1069 1.0964 1.1092 1.107 1.0983 1.0977 1.1087 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 12 12 25 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 13 13 17 11 11 11 14 14 15 11 11 11 18 18 19 11 11 11 22 22 23 1 1 35 1 1 27 26 26 26 28 28 29 26 26 26 32 32 33 25 25 25 36 36 37 25 25 25 40 40 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 12 25 26 25 26 26 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 17 21 17 21 21 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 35 39 39 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 78.4191 116.9137 120.5923 103.8962 98.8427 121.0966 131.1578 124.7008 104.0016 110.8681 121.0997 124.6043 107.1077 122.4652 130.4259 106.5137 130.6815 122.8014 111.2699 122.2893 126.4391 104.535 104.3926 104.4249 114.0148 113.9835 113.9737 110.0197 111.7374 111.7016 107.5492 107.545 108.1046 111.7356 110.0347 111.7045 107.5314 108.0893 107.5617 110.0691 111.7002 111.7186 107.4571 107.5292 108.18 124.2373 121.8315 112.9919 124.1445 120.4418 112.7875 112.6024 110.6341 111.299 106.5086 108.4262 107.1032 112.0155 110.6806 110.6917 107.8801 108.6487 106.7328 112.0269 111.2114 111.0895 106.7965 109.2166 106.2441 110.3565 112.8306 110.6072 108.147 107.9206 106.7862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 1 12 11 8 -1 186.3142 -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 12 12 25 25 26 26 2 2 2 25 25 25 26 26 26 2 2 12 12 26 26 2 2 12 12 25 25 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 12 12 12 17 17 17 21 21 21 12 12 12 13 13 13 21 21 21 12 12 12 13 13 13 17 17 17 1 1 1 39 39 39 1 1 1 35 35 35 1 1 1 31 31 31 1 1 1 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 35 35 35 35 35 35 39 39 39 39 39 39 27 27 27 27 27 27 31 31 31 31 31 3 6 3 6 3 6 13 17 21 13 17 21 13 17 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0356573679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.85997 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AuxInfo=1/0/N:27,31,35,39,4,5,2,1,3,6,26,25;13,17,21,11;12/E:(1,2,3,4)(5,6)(9,10)(11,12);(1,2,3);/CRV:5.3,6.3,7.3;4.3;/rA:42nBC3NC3C3NHHHHC3I0CHHHCHHHCHHHNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;;s11;s13;s13;s13;s11;s17;s17;s17;s11;s21;s21;s21;s1;s1;s26;s27;s27;s27;s26;s31;s31;s31;s25;s35;s35;s35;s25;s39;s39;s39;/rC:2.0323,-.5245,.1225;1.9637,1.0422,.1609;1.4441,1.8984,1.0935;1.5955,3.2095,.6948;2.2966,3.1951,-.4658;2.5376,1.8682,-.7624;.769,1.5796,1.7774;1.2001,4.0419,1.2678;2.6468,4.01,-1.0907;3.0586,1.5149,-1.5528;-3.6371,-.0799,.0056;-1.0998,-.0111,-.2296;-4.1472,-.1456,-1.4128;-5.2555,-.1805,-1.4163;-3.841,.7353,-1.9973;-3.7853,-1.0446,-1.9341;-3.9052,-1.326,.8129;-3.4265,-1.281,1.8031;-4.9957,-1.4468,.9743;-3.5435,-2.2294,.2992;-3.9829,1.2016,.7229;-5.0789,1.2668,.8783;-3.5052,1.2553,1.7133;-3.6766,2.0871,.1454;2.4287,-1.1337,-1.1326;1.9955,-1.2887,1.34;2.1715,-.7255,2.6531;1.2054,-.4945,3.1517;2.7037,-1.4344,3.3127;2.7715,.1938,2.6158;1.3685,-2.5912,1.3687;2.0168,-3.3532,1.8412;.4181,-2.5551,1.9349;1.1191,-2.9235,.354;1.9108,-.7459,-2.4226;2.7213,-.5163,-3.1443;1.3037,-1.5559,-2.8705;1.2464,.1243,-2.3364;3.1947,-2.3552,-1.177;3.6399,-2.5626,-.1953;2.5866,-3.2338,-1.4729;4.0166,-2.2729,-1.913; 0.4523217 0.2262636 0.1991711 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 391 391 391 391 391 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 389 389 389 389 389 MxSgAt= 42 MxSgA2= 42. 1 0.7874 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. 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. Defaulting to unpruned grid for atomic number 53. 12692 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 4.48D-14 1.00D-09 XBig12= 1.38D-01 1.34D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.48D-14 1.00D-09 XBig12= 2.42D-02 4.82D-02. 123 vectors produced by pass 2 Test12= 4.48D-14 1.00D-09 XBig12= 7.17D-04 8.22D-03. 123 vectors produced by pass 3 Test12= 4.48D-14 1.00D-09 XBig12= 1.03D-05 5.86D-04. 123 vectors produced by pass 4 Test12= 4.48D-14 1.00D-09 XBig12= 1.51D-07 6.11D-05. 123 vectors produced by pass 5 Test12= 4.48D-14 1.00D-09 XBig12= 1.59D-09 5.03D-06. 123 vectors produced by pass 6 Test12= 4.48D-14 1.00D-09 XBig12= 1.47D-11 3.62D-07. 63 vectors produced by pass 7 Test12= 4.48D-14 1.00D-09 XBig12= 1.27D-13 2.57D-08. 9 vectors produced by pass 8 Test12= 4.48D-14 1.00D-09 XBig12= 1.18D-15 2.30D-09. 1 vectors produced by pass 9 Test12= 4.48D-14 1.00D-09 XBig12= 8.83D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 934 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 329.558 14.729 214.718 -8.559 4.192 199.378 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 B C N C C N H H H H C I C H H H C H H H C H H H N N C H H H C H H H C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.01360 0.01841 0.02029 -0.00172 -0.00055 0.02189 -0.00115 -0.00015 -0.00016 -0.00108 0.29181 0.00024 -0.02170 0.00971 0.00178 0.00181 -0.02177 0.00179 0.00959 0.00179 -0.02182 0.00959 0.00176 0.00178 0.01745 0.01866 -0.00262 0.00083 0.00061 0.00006 0.00421 0.00002 0.00125 0.00006 0.00557 -0.00015 0.00061 0.00014 -0.00217 -0.00004 0.00077 0.00114 19.50472 20.70129 6.55496 -1.93348 -0.61938 7.07176 -5.13099 -0.65678 -0.73098 -4.81603 328.04588 0.22047 -24.39965 43.40027 7.95833 8.10402 -24.47598 7.99900 42.87081 7.98334 -24.53288 42.86813 7.86631 7.93904 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0.5104 0.8486 0.1389 0.6969 -0.5029 0.5113 -0.004 -1.0E-4 0.0041 -0.54 -0.011 0.55 -0.193 -0.004 0.196 -0.18 -0.004 0.184 4 C 13 -0.4435 0.3739 0.8145 0.5188 0.8482 -0.1069 0.7309 -0.3751 0.5702 -0.0082 -0.0039 0.012 -1.094 -0.517 1.611 -0.39 -0.185 0.575 -0.365 -0.173 0.538 5 C 13 -0.4091 0.7798 0.4738 0.694 0.603 -0.3933 0.5925 -0.168 0.7879 -0.0833 -0.0809 0.1642 -3.214 -3.118 6.333 -1.147 -1.113 2.26 -1.072 -1.04 2.112 6 N 14 -0.0947 0.9946 -0.0414 0.6221 0.0916 0.7776 0.7772 0.0479 -0.6274 -0.0066 -0.0025 0.0092 -3.533 -1.358 4.891 -1.261 -0.485 1.745 -1.179 -0.453 1.632 7 H 1 0.1402 -0.2626 0.9547 0.9888 0.0869 -0.1213 -0.0511 0.961 0.2718 -0.0014 -9.0E-4 0.0023 -0.768 -0.478 1.247 -0.274 -0.171 0.445 -0.256 -0.159 0.416 8 H 1 -0.053 0.5323 0.8449 0.8195 -0.4604 0.3414 0.5707 0.7105 -0.4118 -0.0019 -0.0011 0.003 -1.015 -0.577 1.592 -0.362 -0.206 0.568 -0.339 -0.192 0.531 9 H 1 0.4525 0.8735 -0.1797 0.6842 -0.2108 0.6982 -0.572 0.4389 0.693 -0.006 -0.0033 0.0093 -3.179 -1.778 4.957 -1.134 -0.634 1.769 -1.06 -0.593 1.653 10 H 1 0.0989 0.7482 0.656 -0.0245 -0.6572 0.7533 0.9948 -0.0906 -0.0467 -0.3306 -0.3305 0.6612 -44.367 -44.356 88.724 -15.831 -15.827 31.659 -14.799 -14.796 29.595 11 C 13 0.9902 -0.1337 -0.0414 -0.0563 -0.6514 0.7567 0.1281 0.7469 0.6525 -0.0373 0.0174 0.0198 -4.004 1.871 2.134 -1.429 0.668 0.761 -1.336 0.624 0.712 12 I 127 0.9188 -0.1297 -0.3727 0.0812 0.9864 -0.1432 0.3862 0.1013 0.9168 -0.0089 -0.007 0.0159 -1.19 -0.945 2.134 -0.425 -0.337 0.762 -0.397 -0.315 0.712 13 C 13 0.0799 0.9865 -0.1428 0.7447 -0.1543 -0.6493 0.6626 0.0545 0.747 -0.0056 -0.0034 0.009 -2.99 -1.808 4.797 -1.067 -0.645 1.712 -0.997 -0.603 1.6 14 H 1 0.2705 0.9431 0.1936 0.9527 -0.2333 -0.1947 0.1384 -0.2371 0.9616 -0.0066 -0.004 0.0106 -3.528 -2.116 5.644 -1.259 -0.755 2.014 -1.177 -0.706 1.883 15 H 1 -0.1277 0.8809 -0.4557 0.9718 0.0193 -0.235 0.1983 0.4728 0.8586 -0.0066 -0.004 0.0106 -3.547 -2.108 5.655 -1.266 -0.752 2.018 -1.183 -0.703 1.886 16 H 1 0.9188 -0.3742 0.1254 0.1342 0.595 0.7925 0.3712 0.7113 -0.5969 -0.0086 -0.007 0.0156 -1.154 -0.941 2.095 -0.412 -0.336 0.747 -0.385 -0.314 0.699 17 C 13 0.2598 0.8188 0.5119 0.958 -0.2851 -0.0302 -0.1212 -0.4983 0.8585 -0.0067 -0.0038 0.0105 -3.552 -2.037 5.589 -1.267 -0.727 1.994 -1.185 -0.679 1.864 18 H 1 0.0844 0.6159 0.7833 0.7551 -0.5524 0.353 0.6501 0.5617 -0.5117 -0.0056 -0.0034 0.009 -2.987 -1.8 4.788 -1.066 -0.642 1.708 -0.997 -0.601 1.597 19 H 1 -0.1349 0.3175 0.9386 0.9729 -0.1373 0.1863 0.188 0.9383 -0.2904 -0.0067 -0.0038 0.0105 -3.574 -2.045 5.62 -1.275 -0.73 2.005 -1.192 -0.682 1.875 20 H 1 0.9759 0.2127 0.0491 0.0353 -0.3754 0.9262 -0.2155 0.9021 0.3738 -0.009 -0.0074 0.0164 -1.209 -0.988 2.197 -0.431 -0.352 0.784 -0.403 -0.329 0.733 21 C 13 -0.0025 -0.3808 0.9247 0.8437 0.4956 0.2064 -0.5369 0.7806 0.32 -0.0057 -0.0033 0.009 -3.036 -1.749 4.785 -1.083 -0.624 1.707 -1.013 -0.583 1.596 22 H 1 0.1331 -0.6759 0.7249 0.991 0.1011 -0.0876 -0.0141 0.73 0.6833 -0.0067 -0.0037 0.0104 -3.6 -1.961 5.561 -1.284 -0.7 1.984 -1.201 -0.654 1.855 23 H 1 -0.1562 -0.0153 0.9876 0.9876 0.0162 0.1564 -0.0184 0.9998 0.0126 -0.0068 -0.0037 0.0105 -3.607 -1.989 5.596 -1.287 -0.71 1.997 -1.203 -0.663 1.867 24 H 1 0.3397 -0.3396 0.8771 -0.2091 0.8819 0.4225 0.917 0.3269 -0.2286 -0.0564 -0.054 0.1103 -2.174 -2.081 4.255 -0.776 -0.743 1.518 -0.725 -0.694 1.419 25 N 14 -0.107 -0.3575 0.9278 0.2828 0.8837 0.3731 0.9532 -0.3023 -0.0065 -0.0567 -0.0561 0.1128 -2.187 -2.164 4.351 -0.78 -0.772 1.552 -0.729 -0.722 1.451 26 N 14 0.997 0.033 0.0697 -0.0417 0.9911 0.1268 -0.0649 -0.1293 0.9895 -0.0022 -0.0012 0.0033 -0.291 -0.158 0.449 -0.104 -0.056 0.16 -0.097 -0.053 0.15 27 C 13 0.0179 0.9982 0.0581 0.9906 -0.0256 0.1344 -0.1356 -0.0551 0.9892 -0.0015 -9.0E-4 0.0024 -0.82 -0.478 1.298 -0.293 -0.171 0.463 -0.274 -0.16 0.433 28 H 1 0.1969 0.9665 0.1648 0.9493 -0.146 -0.2783 0.2449 -0.2112 0.9463 -0.0015 -0.0011 0.0027 -0.809 -0.61 1.418 -0.289 -0.218 0.506 -0.27 -0.203 0.473 29 H 1 0.9502 -0.0564 -0.3065 0.0573 0.9983 -0.0059 0.3064 -0.0119 0.9518 -0.0025 -0.0014 0.0039 -1.323 -0.773 2.096 -0.472 -0.276 0.748 -0.441 -0.258 0.699 30 H 1 -0.2996 0.4435 0.8447 0.8468 -0.2843 0.4496 0.4395 0.85 -0.2904 -0.0049 -0.0028 0.0077 -0.657 -0.382 1.039 -0.235 -0.136 0.371 -0.219 -0.127 0.347 31 C 13 -0.0662 0.447 0.8921 0.9963 0.0781 0.0349 -0.0541 0.8911 -0.4506 -0.0017 -0.0012 0.0029 -0.918 -0.616 1.534 -0.328 -0.22 0.547 -0.306 -0.205 0.512 32 H 1 0.0954 0.5514 0.8288 0.9033 -0.3977 0.1607 0.4182 0.7333 -0.536 -0.0022 2.0E-4 0.0019 -1.156 0.117 1.039 -0.413 0.042 0.371 -0.386 0.039 0.347 33 H 1 -0.4052 0.0672 0.9118 0.8986 -0.1543 0.4107 0.1683 0.9857 0.0022 -0.0019 -0.0011 0.003 -1.009 -0.593 1.602 -0.36 -0.212 0.572 -0.336 -0.198 0.534 34 H 1 0.9771 0.0284 0.2109 0.0259 0.9678 -0.2502 -0.2112 0.2499 0.9449 -0.0041 -0.0024 0.0065 -0.554 -0.318 0.872 -0.198 -0.114 0.311 -0.185 -0.106 0.291 35 C 13 0.5727 0.8183 0.0494 0.7531 -0.5489 0.3628 -0.3239 0.1706 0.9306 -0.0014 -0.0013 0.0027 -0.769 -0.678 1.447 -0.274 -0.242 0.516 -0.257 -0.226 0.483 36 H 1 0.1891 0.8892 -0.4165 0.9751 -0.22 -0.0269 0.1156 0.4011 0.9087 -0.0023 -7.0E-4 0.0029 -1.202 -0.358 1.56 -0.429 -0.128 0.557 -0.401 -0.119 0.52 37 H 1 0.5485 0.8246 0.1386 0.8311 -0.5558 0.0178 -0.0917 -0.1054 0.9902 -0.0026 -0.0015 0.0041 -1.398 -0.785 2.183 -0.499 -0.28 0.779 -0.466 -0.262 0.728 38 H 1 0.7971 0.544 -0.2621 0.2649 0.0751 0.9614 -0.5427 0.8357 0.0842 -0.0031 -0.0029 0.006 -0.422 -0.384 0.806 -0.151 -0.137 0.288 -0.141 -0.128 0.269 39 C 13 0.786 0.5857 0.1979 -0.1153 -0.1756 0.9777 -0.6074 0.7913 0.0705 -0.002 -0.001 0.0031 -1.082 -0.548 1.629 -0.386 -0.195 0.581 -0.361 -0.183 0.543 40 H 1 0.4875 -0.1596 0.8584 0.844 0.3377 -0.4166 -0.2234 0.9276 0.2993 -0.0015 -0.0012 0.0027 -0.811 -0.633 1.445 -0.289 -0.226 0.515 -0.271 -0.211 0.482 41 H 1 2.05590259e+00 1.57713536e+00 1.98414870e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 5 6 7 6 6 7 1 1 1 1 6 53 6 1 1 1 6 1 1 1 6 1 1 1 7 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.006878269 -0.001474281 -0.000804988 -0.000002587 0.000000649 -0.000001411 0.000000442 0.000001089 0.000003842 -0.000000708 -0.000001982 -0.000001925 -0.000002226 -0.000000061 0.000000120 0.000002425 -0.000001826 -0.000000794 -0.000001767 0.000000129 -0.000001431 0.000000145 -0.000000064 0.000000752 -0.000000836 -0.000000833 0.000000324 -0.000000615 0.000000801 0.000000693 0.012487463 0.001137584 -0.000585875 -0.005601120 0.000339684 0.001389890 0.000000037 0.000001306 0.000000040 -0.000000200 0.000000642 -0.000000235 -0.000000313 0.000000816 -0.000000517 0.000000122 0.000000273 0.000000123 0.000000059 0.000001516 -0.000000965 0.000000337 0.000000534 -0.000000400 0.000000089 0.000000809 0.000000220 0.000000201 0.000000057 0.000000051 -0.000000557 0.000000682 0.000001118 -0.000000131 0.000000818 -0.000000354 -0.000000240 0.000000645 -0.000000587 0.000000106 0.000000711 -0.000000212 0.000002333 0.000000398 -0.000000316 -0.000006063 -0.000001280 -0.000001175 0.000001913 -0.000000687 -0.000001204 0.000000049 -0.000000068 0.000000807 -0.000000693 -0.000000814 -0.000000753 -0.000000465 0.000000220 0.000000200 0.000003571 -0.000001668 -0.000000315 0.000000226 -0.000000438 -0.000000367 0.000000537 0.000000184 -0.000000160 0.000000113 -0.000000042 -0.000000589 -0.000003476 0.000000470 0.000001482 -0.000000029 -0.000000713 0.000001230 0.000001473 -0.000000658 0.000000792 -0.000001901 -0.000001861 0.000001960 -0.000000038 0.000000091 -0.000000900 0.000000638 -0.000000973 0.000000109 0.000000796 -0.000000981 0.000000768 -0.000000840 -0.000000880 0.000000950 0.012487463 0.001383365 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7905 0.7960 0.7957 0.7981 0.7999 0.7972 0.7983 0.7998 0.7985 0.7980 0.8014 0.7999 0.7973 0.7990 0.7998 0.7994 0.7996 0.8000 0.8001 0.7966 0.7980 0.7993 0.7987 0.8026 0.7980 0.8020 0.7982 0.8000 0.7992 0.7998 0.7997 0.7990 0.8001 0.7986 0.8007 0.7988 0.8009 0.7994 0.7994 0.7993 0.8027 0.7995 0.7992 0.7993 0.7979 0.8000 0.7992 0.7996 0.7996 0.7996 0.7996 0.7994 0.8004 0.7996 0.8000 0.7994 0.7996 0.7983 0.7990 0.8011 0.7997 0.7995 0.7991 0.7995 0.7992 0.7994 0.7996 0.7998 0.7999 0.7995 0.7995 0.7996 0.7996 0.7987 0.7994 0.7978 0.7994 0.7996 0.8010 0.7996 0.7979 0.7991 0.7977 0.7995 0.7996 0.8000 0.7997 0.8003 0.7995 0.7995 0.7991 0.7997 0.8008 0.7997 0.7998 0.7996 0.8002 0.7993 0.7996 0.7996 0.7996 0.7995 open 1 1 1 -975.188085607708 -975.188086882981 -0.000001275273 -975.188086951848 -0.000000068867 -975.188086952834 -0.000000000986 -975.188086953013 -0.000000000179 -975.188086953046 -0.000000000033 -975.188086953058 -0.000000000012 -975.188086953 7 0.7996 7.829082829736e+02 -5.267623561649e+03 1.976216145824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145409038 LenY= 3145254148 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7996 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B C N C C N H H H H C I C H H H C H H H C H H H N N C H H H C H H H C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00066 0.00924 0.03516 -0.00299 -0.00199 0.03425 -0.00119 -0.00021 -0.00033 -0.00201 0.24172 0.00019 -0.01945 0.00918 0.00172 0.00174 -0.01935 0.00173 0.00916 0.00173 -0.01937 0.00915 0.00171 0.00172 0.01629 0.01441 -0.00187 0.00043 0.00049 0.00004 0.00455 0.00000 0.00081 0.00001 0.00482 -0.00012 0.00054 -0.00009 -0.00217 -0.00002 0.00068 0.00106 0.94350 10.38290 11.35960 -3.36466 -2.23808 11.06583 -5.32272 -0.93717 -1.49323 -8.98108 271.73979 0.17034 -21.86089 41.03396 7.69157 7.76041 -21.75021 7.75063 40.93832 7.73048 -21.77882 40.88322 7.65976 7.70259 5.26314 4.65549 -2.10572 1.90744 2.20960 0.15891 5.11748 0.00081 3.62551 0.03532 5.41305 -0.53710 2.42257 -0.38478 -2.43703 -0.10018 3.01788 4.74690 0.33666 3.70488 4.05339 -1.20059 -0.79860 3.94856 -1.89928 -0.33441 -0.53282 -3.20467 96.96351 0.06078 -7.80051 14.64194 2.74454 2.76911 -7.76101 2.76562 14.60781 2.75843 -7.77122 14.58815 2.73319 2.74847 1.87802 1.66119 -0.75137 0.68062 0.78844 0.05670 1.82604 0.00029 1.29367 0.01260 1.93151 -0.19165 0.86443 -0.13730 -0.86959 -0.03575 1.07686 1.69381 0.31472 3.46336 3.78915 -1.12233 -0.74654 3.69116 -1.77547 -0.31261 -0.49809 -2.99577 90.64264 0.05682 -7.29201 13.68746 2.56563 2.58859 -7.25509 2.58533 13.65555 2.57861 -7.26463 13.63717 2.55502 2.56931 1.75559 1.55290 -0.70239 0.63625 0.73704 0.05301 1.70701 0.00027 1.20934 0.01178 1.80560 -0.17916 0.80808 -0.12835 -0.81291 -0.03342 1.00666 1.58339 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 0.044863 0.093302 0.123236 0.002163 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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AuxInfo=1/0/N:27,31,35,39,4,5,2,1,3,6,26,25;13,17,21,11;12/E:(1,2,3,4)(5,6)(9,10)(11,12);(1,2,3);/CRV:5.3,6.3,7.3;4.3;/rA:42nBC3NC3C3NHHHHC3I0CHHHCHHHCHHHNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;;s11;s13;s13;s13;s11;s17;s17;s17;s11;s21;s21;s21;s1;s1;s26;s27;s27;s27;s26;s31;s31;s31;s25;s35;s35;s35;s25;s39;s39;s39;/rC:-1.9791,-.4011,-.3156;-1.9262,.4424,1.0059;-1.4646,1.7075,1.2491;-1.6058,2.0343,2.581;-2.2438,.9986,3.1804;-2.4571,.0491,2.2007;-.8242,2.1623,.6102;-1.2487,2.9732,2.9915;-2.5671,.8662,4.2076;-2.9321,-.8353,2.3153;3.6844,.0126,.0117;1.1629,-.2806,.2428;4.2701,-1.2092,.6754;5.3773,-1.1746,.6251;3.9879,-1.2709,1.7374;3.9443,-2.1366,.1806;3.9199,.0749,-1.4773;3.3886,.9212,-1.939;5.0011,.2054,-1.6858;3.5939,-.8483,-1.9798;3.9803,1.3039,.7336;5.0659,1.5254,.6876;3.45,2.155,.2794;3.6976,1.2506,1.7961;-2.3026,-1.8086,-.1836;-2.0007,.2488,-1.5982;-2.2514,1.6536,-1.788;-1.3153,2.2478,-1.8662;-2.8118,1.826,-2.7245;-2.8565,2.0652,-.9689;-1.3649,-.3662,-2.7418;-2.0308,-.387,-3.6252;-.4464,.1846,-3.0215;-1.0588,-1.393,-2.5093;-1.72,-2.6866,.8026;-2.4928,-3.2265,1.3872;-1.0828,-3.4566,.3267;-1.0687,-2.1311,1.4906;-3.0545,-2.5144,-1.1923;-3.5497,-1.8036,-1.8665;-2.4239,-3.1897,-1.8051;-3.8367,-3.143,-.7263; Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 120 C1[X(C11H25BIN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.85997 AuxInfo=1/0/N:27,31,35,39,4,5,2,1,3,6,26,25;13,17,21,11;12/E:(1,2,3,4)(5,6)(9,10)(11,12);(1,2,3);/CRV:5.3,6.3,7.3;4.3;/rA:42nBC3NC3C3NHHHHC3I0CHHHCHHHCHHHNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;;s11;s13;s13;s13;s11;s17;s17;s17;s11;s21;s21;s21;s1;s1;s26;s27;s27;s27;s26;s31;s31;s31;s25;s35;s35;s35;s25;s39;s39;s39;/rC:-1.9791,-.4011,-.3156;-1.9262,.4424,1.0059;-1.4646,1.7075,1.2491;-1.6058,2.0343,2.581;-2.2438,.9986,3.1804;-2.4571,.0491,2.2007;-.8242,2.1623,.6102;-1.2487,2.9732,2.9915;-2.5671,.8662,4.2076;-2.9321,-.8353,2.3153;3.6844,.0126,.0117;1.1629,-.2806,.2428;4.2701,-1.2092,.6754;5.3773,-1.1746,.6251;3.9879,-1.2709,1.7374;3.9443,-2.1366,.1806;3.9199,.0749,-1.4773;3.3886,.9212,-1.939;5.0011,.2054,-1.6858;3.5939,-.8483,-1.9798;3.9803,1.3039,.7336;5.0659,1.5254,.6876;3.45,2.155,.2794;3.6976,1.2506,1.7961;-2.3026,-1.8086,-.1836;-2.0007,.2488,-1.5982;-2.2514,1.6536,-1.788;-1.3153,2.2478,-1.8662;-2.8118,1.826,-2.7245;-2.8565,2.0652,-.9689;-1.3649,-.3662,-2.7418;-2.0308,-.387,-3.6252;-.4464,.1846,-3.0215;-1.0588,-1.393,-2.5093;-1.72,-2.6866,.8026;-2.4928,-3.2265,1.3872;-1.0828,-3.4566,.3267;-1.0687,-2.1311,1.4906;-3.0545,-2.5144,-1.1923;-3.5497,-1.8036,-1.8665;-2.4239,-3.1897,-1.8051;-3.8367,-3.143,-.7263; 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 11 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_tBuI_TS.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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 13 13 13 17 17 17 21 21 21 25 25 26 26 27 27 27 31 31 31 35 35 35 39 39 39 2 12 25 26 3 6 4 7 5 8 6 9 10 12 13 17 21 14 15 16 18 19 20 22 23 24 35 39 27 31 28 29 30 32 33 34 36 37 38 40 41 42 1.5686 3.1934 1.4503 1.4379 1.3685 1.3653 1.3787 1.0124 1.3561 1.0851 1.3809 1.085 1.0105 2.549 1.5087 1.5088 1.5087 1.1089 1.1006 1.1005 1.1007 1.1089 1.1005 1.1089 1.1009 1.1007 1.4431 1.4426 1.4396 1.4458 1.1115 1.1049 1.0984 1.1064 1.1069 1.0964 1.1092 1.107 1.0983 1.0977 1.1087 1.1064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 12 12 25 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 13 13 17 11 11 11 14 14 15 11 11 11 18 18 19 11 11 11 22 22 23 1 1 35 1 1 27 26 26 26 28 28 29 26 26 26 32 32 33 25 25 25 36 36 37 25 25 25 40 40 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 12 25 26 25 26 26 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 17 21 17 21 21 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 35 39 39 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 78.4191 116.9137 120.5923 103.8962 98.8427 121.0966 131.1578 124.7008 104.0016 110.8681 121.0997 124.6043 107.1077 122.4652 130.4259 106.5137 130.6815 122.8014 111.2699 122.2893 126.4391 104.535 104.3926 104.4249 114.0148 113.9835 113.9737 110.0197 111.7374 111.7016 107.5492 107.545 108.1046 111.7356 110.0347 111.7045 107.5314 108.0893 107.5617 110.0691 111.7002 111.7186 107.4571 107.5292 108.18 124.2373 121.8315 112.9919 124.1445 120.4418 112.7875 112.6024 110.6341 111.299 106.5086 108.4262 107.1032 112.0155 110.6806 110.6917 107.8801 108.6487 106.7328 112.0269 111.2114 111.0895 106.7965 109.2166 106.2441 110.3565 112.8306 110.6072 108.147 107.9206 106.7862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 1 1 12 12 11 11 8 8 -1 -2 186.3142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 196.0358 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 12 12 25 25 26 26 2 2 2 25 25 25 26 26 26 2 2 12 12 26 26 2 2 12 12 25 25 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 12 12 12 17 17 17 21 21 21 12 12 12 13 13 13 21 21 21 12 12 12 13 13 13 17 17 17 1 1 1 39 39 39 1 1 1 35 35 35 1 1 1 31 31 31 1 1 1 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 35 35 35 35 35 35 39 39 39 39 39 39 27 27 27 27 27 27 31 31 31 31 31 31 3 6 3 6 3 6 13 17 21 13 17 21 13 17 21 35 39 35 39 35 39 27 31 27 31 27 31 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 36 37 38 36 37 38 40 41 42 40 41 42 28 29 30 28 29 30 32 33 34 32 33 34 68.8821 -116.1287 168.7227 -16.2881 -24.6229 150.3663 95.8397 -145.7528 -28.5923 -20.2305 98.1769 -144.6626 -143.5694 -25.162 91.9986 -45.4827 146.3949 38.4133 -129.7091 147.9345 -20.1879 -13.2802 147.0018 -94.9984 65.2836 152.8118 -46.9062 -179.2488 -19.2375 4.9954 165.0066 179.544 -0.0111 -4.3422 176.1027 -3.8775 176.4866 -163.0465 17.3176 1.041 -178.2973 -179.3626 1.2991 2.1278 -178.3397 -178.4692 1.0633 179.9409 -60.6689 60.5789 66.5731 -174.0367 -52.7889 -66.6678 52.7225 173.9702 60.5025 179.8791 -60.7262 173.9552 -66.6683 52.7264 -52.7994 66.5772 -174.0281 -179.841 -60.5574 60.7731 66.7019 -174.0144 -52.6839 -66.5584 52.7253 174.0558 127.3354 -113.2322 4.8848 -63.6148 55.8176 173.9346 -15.6038 105.5035 -134.954 175.048 -63.8447 55.6978 95.7039 -145.2402 -26.2869 -65.9048 53.1511 172.1044 130.8459 -108.7154 9.4184 -66.7844 53.6543 171.7882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.07559 0.00001 0.00087 0.00150 0.00245 0.00256 0.00319 0.00325 0.00348 0.00529 0.00551 0.00588 0.00692 0.00734 0.00821 0.00889 0.01060 0.01228 0.01404 0.01877 0.02050 0.02419 0.02738 0.03066 0.03417 0.03902 0.04019 0.04304 0.04309 0.04362 0.04445 0.04472 0.04547 0.04554 0.05099 0.06012 0.06124 0.06143 0.06203 0.06224 0.06238 0.06290 0.06333 0.08001 0.09131 0.09841 0.10137 0.10219 0.10531 0.10762 0.11336 0.11883 0.11898 0.11915 0.12295 0.12546 0.12621 0.13184 0.13328 0.13939 0.14130 0.14157 0.14316 0.14406 0.15911 0.16133 0.16322 0.16586 0.16874 0.17244 0.17277 0.17851 0.17942 0.18013 0.21341 0.22593 0.22940 0.23272 0.25130 0.25248 0.29116 0.30487 0.30525 0.31231 0.31754 0.31893 0.31924 0.32381 0.32426 0.32489 0.32499 0.32510 0.32642 0.32961 0.33658 0.34234 0.34334 0.34398 0.34464 0.34489 0.34552 0.34644 0.34771 0.35102 0.35331 0.35851 0.37330 0.37882 0.38536 0.38607 0.39896 0.39963 0.40867 0.41357 0.43039 0.44815 0.45669 0.48277 0.49091 0.56741 R14 R1 R5 R6 R2 1 0.92200 0.15034 -0.12842 -0.12349 -0.10811 R4 R3 D5 D21 D6 Angle between quadratic step and forces= 88.18 degrees. 1 2 3 0.00160870 0.00000131 0.00000000 0.00000074 0.00000003 0.00000003 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 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 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 2.96432 6.03472 2.74065 2.71732 2.58615 2.58002 2.60539 1.91323 2.56261 2.05062 2.60949 2.05036 1.90951 4.81700 2.85109 2.85125 2.85103 2.09549 2.07980 2.07963 2.08005 2.09552 2.07959 2.09548 2.08044 2.08005 2.72712 2.72604 2.72039 2.73221 2.10039 2.08797 2.07572 2.09086 2.09171 2.07198 2.09613 2.09190 2.07541 2.07437 2.09521 2.09077 1.36867 2.04053 2.10473 1.81333 1.72513 2.11354 2.28914 2.17644 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0.00012 -0.00027 0.00011 0.00008 0.00005 0.00003 0.00008 0.00005 0.00212 0.00199 0.00211 0.00211 0.00198 0.00210 0.00210 0.00197 0.00208 0.00000 -0.00002 -0.00004 -0.00007 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00007 0.00007 0.00007 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00011 -0.00012 -0.00012 -0.00009 -0.00010 -0.00010 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00009 -0.00009 -0.00009 -0.00006 -0.00006 -0.00007 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00012 -0.00027 0.00011 0.00008 0.00005 0.00003 0.00008 0.00005 0.00212 0.00199 0.00211 0.00211 0.00198 0.00210 0.00210 0.00197 0.00208 0.00000 -0.00002 -0.00004 -0.00007 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00007 0.00007 0.00007 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00011 -0.00012 -0.00012 -0.00009 -0.00010 -0.00010 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00009 -0.00009 -0.00009 -0.00006 -0.00006 -0.00007 2.96431 6.03471 2.74065 2.71732 2.58615 2.58002 2.60540 1.91323 2.56261 2.05062 2.60949 2.05036 1.90951 4.81703 2.85109 2.85124 2.85102 2.09549 2.07980 2.07963 2.08005 2.09552 2.07959 2.09548 2.08043 2.08005 2.72712 2.72604 2.72039 2.73221 2.10039 2.08797 2.07572 2.09086 2.09171 2.07199 2.09613 2.09190 2.07541 2.07437 2.09521 2.09077 1.36864 2.04054 2.10473 1.81330 1.72517 2.11353 2.28913 2.17644 1.81517 1.93501 2.11359 2.17475 1.86938 2.13742 2.27636 1.85902 2.28082 2.14329 1.94203 2.13435 2.20678 1.82445 1.82200 1.82257 1.98993 1.98939 1.98923 1.92021 1.95019 1.94956 1.87709 1.87702 1.88678 1.95015 1.92047 1.94961 1.87677 1.88651 1.87731 1.92107 1.94954 1.94986 1.87548 1.87674 1.88809 2.16837 2.12636 1.97207 2.16673 2.10210 1.96852 1.96528 1.93093 1.94253 1.85893 1.89239 1.86930 1.95504 1.93174 1.93193 1.88286 1.89628 1.86284 1.95524 1.94100 1.93889 1.86395 1.90619 1.85430 1.92609 1.96926 1.93046 1.88752 1.88357 1.86377 3.25191 3.42120 1.20232 -2.02674 2.94482 -0.28425 -0.42968 2.62444 1.67484 -2.54188 -0.49692 -0.35098 1.71549 -2.52274 -2.50366 -0.43719 1.60776 -0.79382 2.55505 0.67039 -2.26392 2.58192 -0.35239 -0.23180 2.56568 -1.65804 1.13944 2.66708 -0.81863 -3.12849 -0.33580 0.08720 2.87989 3.13364 -0.00023 -0.07579 3.07352 -0.06769 3.08027 -2.84568 0.30227 0.01817 -3.11187 -3.13047 0.02268 0.03714 -3.11257 -3.11487 0.01860 3.14055 -1.05889 1.05729 1.16191 -3.03752 -0.92135 -1.16359 0.92016 3.03633 1.05604 3.13955 -1.05980 3.03613 -1.16354 0.92029 -0.92147 1.16204 -3.03731 -3.13885 -1.05696 1.06066 1.16417 -3.03713 -0.91951 -1.16168 0.92022 3.03783 2.22231 -1.97639 0.08513 -1.11038 0.97410 3.03563 -0.27231 1.84141 -2.35537 3.05517 -1.11430 0.97211 1.67035 -2.53492 -0.45879 -1.15028 0.92764 3.00376 2.28360 -1.89753 0.16429 -1.16567 0.93638 2.99820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.007323 0.001609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.339948e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 13 13 13 17 17 17 21 21 21 25 25 26 26 27 27 27 31 31 31 35 35 35 39 39 39 2 12 25 26 3 6 4 7 5 8 6 9 10 12 13 17 21 14 15 16 18 19 20 22 23 24 35 39 27 31 28 29 30 32 33 34 36 37 38 40 41 42 1.5686 3.1934 1.4503 1.4379 1.3685 1.3653 1.3787 1.0124 1.3561 1.0851 1.3809 1.085 1.0105 2.549 1.5087 1.5088 1.5087 1.1089 1.1006 1.1005 1.1007 1.1089 1.1005 1.1089 1.1009 1.1007 1.4431 1.4426 1.4396 1.4458 1.1115 1.1049 1.0984 1.1064 1.1069 1.0964 1.1092 1.107 1.0983 1.0977 1.1087 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 12 12 25 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 13 13 17 11 11 11 14 14 15 11 11 11 18 18 19 11 11 11 22 22 23 1 1 35 1 1 27 26 26 26 28 28 29 26 26 26 32 32 33 25 25 25 36 36 37 25 25 25 40 40 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 12 25 26 25 26 26 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 17 21 17 21 21 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 35 39 39 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 78.4191 116.9137 120.5923 103.8962 98.8427 121.0966 131.1578 124.7008 104.0016 110.8681 121.0997 124.6043 107.1077 122.4652 130.4259 106.5137 130.6815 122.8014 111.2699 122.2893 126.4391 104.535 104.3926 104.4249 114.0148 113.9835 113.9737 110.0197 111.7374 111.7016 107.5492 107.545 108.1046 111.7356 110.0347 111.7045 107.5314 108.0893 107.5617 110.0691 111.7002 111.7186 107.4571 107.5292 108.18 124.2373 121.8315 112.9919 124.1445 120.4418 112.7875 112.6024 110.6341 111.299 106.5086 108.4262 107.1032 112.0155 110.6806 110.6917 107.8801 108.6487 106.7328 112.0269 111.2114 111.0895 106.7965 109.2166 106.2441 110.3565 112.8306 110.6072 108.147 107.9206 106.7862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 1 12 11 8 -1 186.3142 -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 12 12 25 25 26 26 2 2 2 25 25 25 26 26 26 2 2 12 12 26 26 2 2 12 12 25 25 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 12 12 12 17 17 17 21 21 21 12 12 12 13 13 13 21 21 21 12 12 12 13 13 13 17 17 17 1 1 1 39 39 39 1 1 1 35 35 35 1 1 1 31 31 31 1 1 1 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 35 35 35 35 35 35 39 39 39 39 39 39 27 27 27 27 27 27 31 31 31 31 31 3 6 3 6 3 6 13 17 21 13 17 21 13 17 21 35 39 35 39 35 39 27 31 27 31 27 31 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 36 37 38 36 37 38 40 41 42 40 41 42 28 29 30 28 29 30 32 33 34 32 33 68.8821 -116.1287 168.7227 -16.2881 -24.6229 150.3663 95.8397 -145.7528 -28.5923 -20.2305 98.1769 -144.6626 -143.5694 -25.162 91.9986 -45.4827 146.3949 38.4133 -129.7091 147.9345 -20.1879 -13.2802 147.0018 -94.9984 65.2836 152.8118 -46.9062 -179.2488 -19.2375 4.9954 165.0066 179.544 -0.0111 -4.3422 176.1027 -3.8775 176.4866 -163.0465 17.3176 1.041 -178.2973 -179.3626 1.2991 2.1278 -178.3397 -178.4692 1.0633 179.9409 -60.6689 60.5789 66.5731 -174.0367 -52.7889 -66.6678 52.7225 173.9702 60.5025 179.8791 -60.7262 173.9552 -66.6683 52.7264 -52.7994 66.5772 -174.0281 -179.841 -60.5574 60.7731 66.7019 -174.0144 -52.6839 -66.5584 52.7253 174.0558 127.3354 -113.2322 4.8848 -63.6148 55.8176 173.9346 -15.6038 105.5035 -134.954 175.048 -63.8447 55.6978 95.7039 -145.2402 -26.2869 -65.9048 53.1511 172.1044 130.8459 -108.7154 9.4184 -66.7844 53.6543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 393 A 375 A 375 642 393 75 74 1533.3465107034 42 42 42 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 -0.0354648050 0.000000 1.568648 0.000000 2.675674 1.368532 0.000000 3.802777 2.262293 1.378715 0.000000 3.775109 2.266866 2.199949 1.356076 0.000000 2.600599 1.365286 2.154303 2.193247 1.380885 0.000000 2.960068 2.080687 1.012436 2.123986 3.158355 3.108304 0.000000 4.780830 3.287362 2.164386 1.085143 2.219224 3.261271 2.551100 0.000000 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3.268967 2.530939 2.846961 3.485706 2.764044 0.000000 5.761584 6.095015 5.859636 6.827405 7.611702 7.215939 5.078047 7.072850 8.558885 7.818974 2.172129 3.340398 3.485735 3.862797 4.322040 3.761842 1.100716 0.000000 7.139232 7.435717 7.257761 8.074778 8.763456 8.411576 6.560150 8.282429 9.614981 8.945894 2.156982 4.322971 2.847976 2.717739 3.863239 3.175767 1.108901 1.782297 0.000000 5.833302 6.407183 6.522713 7.493141 8.007334 7.409213 5.940656 7.922672 8.898426 7.812642 2.171557 3.342477 2.763663 3.173729 3.761897 2.539701 1.100472 1.781806 1.782447 0.000000 6.286708 5.975278 5.484114 5.928822 6.694744 6.720662 4.882158 5.935280 7.424921 7.406771 1.508697 3.269531 2.530392 2.847100 2.763507 3.484861 2.530321 2.763965 2.846497 3.484870 0.000000 7.372218 7.082662 6.557067 6.953777 7.740994 7.814364 5.924897 6.875916 8.431380 8.496531 2.157302 4.323582 2.848098 2.718629 3.175448 3.863373 2.846821 3.174464 2.716585 3.862216 1.108880 0.000000 6.030142 5.689011 5.029258 5.556345 6.494029 6.558966 4.286967 5.486612 7.300544 7.336133 2.171743 3.341340 3.485277 3.862641 3.761891 4.321130 2.762927 2.539139 3.173173 3.760942 1.100919 1.781598 0.000000 6.277948 5.736337 5.211173 5.418159 6.105764 6.283947 4.762805 5.372421 6.723880 6.969538 2.171814 3.344029 2.762978 3.173924 2.538770 3.760820 3.485246 3.762283 3.862034 4.321320 1.100714 1.782255 1.783188 0.000000 1.450287 2.573622 3.888205 4.785053 4.381822 3.026526 4.310948 5.835903 5.148505 2.754667 6.260933 3.811293 6.655597 7.748300 6.599230 6.266093 6.628747 6.551583 7.723827 6.238358 7.071380 8.134466 7.001228 7.020023 0.000000 1.437945 2.612325 3.243800 4.561786 4.843149 3.831394 3.150079 5.390087 5.865924 4.166342 5.913409 3.698311 6.827721 7.836052 7.021355 6.648136 5.924385 5.441825 7.002550 5.713920 6.505688 7.536035 6.072025 6.707924 2.514996 0.000000 2.542392 3.062497 3.137842 4.432903 5.011434 4.304268 2.836803 5.058712 6.055367 4.847261 6.416023 4.418371 7.536120 8.486323 7.740147 7.525130 6.377536 5.689350 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AuxInfo=1/0/N:27,31,35,39,4,5,2,1,3,6,26,25;13,17,21,11;12/E:(1,2,3,4)(5,6)(9,10)(11,12);(1,2,3);/CRV:5.3,6.3,7.3;4.3;/rA:42nBC3NC3C3NHHHHC3I0CHHHCHHHCHHHNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;;s11;s13;s13;s13;s11;s17;s17;s17;s11;s21;s21;s21;s1;s1;s26;s27;s27;s27;s26;s31;s31;s31;s25;s35;s35;s35;s25;s39;s39;s39;/rC:2.0323,-.5245,.1225;1.9637,1.0422,.1609;1.4441,1.8984,1.0935;1.5955,3.2095,.6948;2.2966,3.1951,-.4658;2.5376,1.8682,-.7624;.769,1.5796,1.7774;1.2001,4.0419,1.2678;2.6468,4.01,-1.0907;3.0586,1.5149,-1.5528;-3.6371,-.0799,.0056;-1.0998,-.0111,-.2296;-4.1472,-.1456,-1.4128;-5.2555,-.1805,-1.4163;-3.841,.7353,-1.9973;-3.7853,-1.0446,-1.9341;-3.9052,-1.326,.8129;-3.4265,-1.281,1.8031;-4.9957,-1.4468,.9743;-3.5435,-2.2294,.2992;-3.9829,1.2016,.7229;-5.0789,1.2668,.8783;-3.5052,1.2553,1.7133;-3.6766,2.0871,.1454;2.4287,-1.1337,-1.1326;1.9955,-1.2887,1.34;2.1715,-.7255,2.6531;1.2054,-.4945,3.1517;2.7037,-1.4344,3.3127;2.7715,.1938,2.6158;1.3685,-2.5912,1.3687;2.0168,-3.3532,1.8412;.4181,-2.5551,1.9349;1.1191,-2.9235,.354;1.9108,-.7459,-2.4226;2.7213,-.5163,-3.1443;1.3037,-1.5559,-2.8705;1.2464,.1243,-2.3364;3.1947,-2.3552,-1.177;3.6399,-2.5626,-.1953;2.5866,-3.2338,-1.4729;4.0166,-2.2729,-1.913; 0.4523217 0.2262636 0.1991711 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 389 389 389 389 389 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -975.188086953048 -975.188086953 1 0.7996 7.829082819262e+02 -5.267623561032e+03 1.976216146255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145409038 LenY= 3145254148 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7996 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12692 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.48D-14 1.00D-09 XBig12= 6.87D+02 2.24D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.48D-14 1.00D-09 XBig12= 8.31D+01 1.63D+00. 126 vectors produced by pass 2 Test12= 4.48D-14 1.00D-09 XBig12= 3.98D+00 6.10D-01. 126 vectors produced by pass 3 Test12= 4.48D-14 1.00D-09 XBig12= 6.05D-02 3.46D-02. 126 vectors produced by pass 4 Test12= 4.48D-14 1.00D-09 XBig12= 8.08D-04 3.24D-03. 126 vectors produced by pass 5 Test12= 4.48D-14 1.00D-09 XBig12= 9.50D-06 2.81D-04. 126 vectors produced by pass 6 Test12= 4.48D-14 1.00D-09 XBig12= 8.37D-08 3.93D-05. 59 vectors produced by pass 7 Test12= 4.48D-14 1.00D-09 XBig12= 5.98D-10 1.81D-06. 11 vectors produced by pass 8 Test12= 4.48D-14 1.00D-09 XBig12= 4.17D-12 1.65D-07. 3 vectors produced by pass 9 Test12= 4.48D-14 1.00D-09 XBig12= 3.46D-14 1.15D-08. 1 vectors produced by pass 10 Test12= 4.48D-14 1.00D-09 XBig12= 3.35D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 956 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 627.283 94.435 224.664 10.692 5.472 180.656 379.140 36.621 219.520 -7.383 2.332 204.793 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 B C N C C N H H H H C I C H H H C H H H C H H H N N C H H H C H H H C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00066 0.00924 0.03516 -0.00299 -0.00199 0.03425 -0.00119 -0.00021 -0.00033 -0.00201 0.24172 0.00019 -0.01945 0.00918 0.00172 0.00174 -0.01935 0.00173 0.00916 0.00173 -0.01937 0.00915 0.00171 0.00172 0.01629 0.01441 -0.00187 0.00043 0.00049 0.00004 0.00455 0.00000 0.00081 0.00001 0.00482 -0.00012 0.00054 -0.00009 -0.00217 -0.00002 0.00068 0.00106 0.94352 10.38276 11.35959 -3.36474 -2.23798 11.06581 -5.32273 -0.93714 -1.49326 -8.98106 271.74049 0.17034 -21.86093 41.03405 7.69157 7.76040 -21.75029 7.75067 40.93840 7.73050 -21.77892 40.88330 7.65981 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0.8632 0.4297 0.8559 0.2877 0.7495 -0.5158 0.4149 -0.0055 -0.0013 0.0067 -0.734 -0.17 0.904 -0.262 -0.061 0.322 -0.245 -0.057 0.301 4 C 13 -0.3969 0.1906 0.8979 0.2459 0.9645 -0.0961 0.8843 -0.1826 0.4297 -0.0106 -0.0044 0.015 -1.427 -0.588 2.014 -0.509 -0.21 0.719 -0.476 -0.196 0.672 5 C 13 -0.2387 0.9068 0.3475 -0.5286 -0.4216 0.7368 0.8146 -0.0078 0.58 -0.139 -0.135 0.274 -5.36 -5.206 10.566 -1.913 -1.858 3.77 -1.788 -1.737 3.525 6 N 14 -0.1702 0.9686 0.1812 0.7836 0.0216 0.6209 -0.5975 -0.2477 0.7627 -0.0124 -0.0048 0.0172 -6.635 -2.544 9.179 -2.367 -0.908 3.275 -2.213 -0.849 3.062 7 H 1 0.2724 -0.2891 0.9177 0.9241 0.3444 -0.1657 -0.2681 0.8932 0.361 -0.0019 -0.0016 0.0034 -0.996 -0.84 1.837 -0.356 -0.3 0.655 -0.332 -0.28 0.613 8 H 1 -0.0813 0.4891 0.8685 0.9516 -0.2212 0.2136 0.2965 0.8438 -0.4474 -0.0025 -0.0016 0.0041 -1.353 -0.851 2.204 -0.483 -0.303 0.786 -0.451 -0.284 0.735 9 H 1 0.131 0.9609 -0.2439 0.8527 0.0162 0.5221 -0.5057 0.2764 0.8173 -0.0124 -0.0041 0.0166 -6.635 -2.202 8.837 -2.368 -0.786 3.153 -2.213 -0.734 2.948 10 H 1 -0.0045 0.9724 0.2331 0.0973 -0.2316 0.9679 0.9952 0.0271 -0.0936 -0.2976 -0.2975 0.5951 -39.931 -39.928 79.859 -14.248 -14.247 28.496 -13.32 -13.319 26.638 11 C 13 0.9938 -0.0099 -0.1106 -0.0677 0.7354 -0.6743 0.088 0.6776 0.7302 -0.044 0.0206 0.0234 -4.732 2.213 2.52 -1.689 0.79 0.899 -1.579 0.738 0.84 12 I 127 0.9122 -0.0149 -0.4096 -0.0063 0.9987 -0.0503 0.4098 0.0485 0.9109 -0.0077 -0.0059 0.0137 -1.038 -0.798 1.836 -0.37 -0.285 0.655 -0.346 -0.266 0.612 13 C 13 -0.0401 0.9987 -0.0314 0.7345 0.0082 -0.6786 0.6775 0.0503 0.7338 -0.005 -0.0031 0.0081 -2.673 -1.646 4.319 -0.954 -0.587 1.541 -0.892 -0.549 1.441 14 H 1 0.1689 0.9417 0.291 0.9683 -0.1034 -0.2274 0.184 -0.3202 0.9293 -0.0058 -0.0036 0.0094 -3.093 -1.944 5.038 -1.104 -0.694 1.798 -1.032 -0.649 1.68 15 H 1 -0.2756 0.8958 -0.3487 0.9475 0.192 -0.2558 0.1622 0.4009 0.9017 -0.0058 -0.0036 0.0095 -3.12 -1.941 5.061 -1.113 -0.693 1.806 -1.041 -0.647 1.688 16 H 1 0.9594 -0.2808 0.0263 0.1268 0.513 0.849 0.2519 0.8112 -0.5278 -0.0077 -0.006 0.0136 -1.028 -0.803 1.831 -0.367 -0.286 0.653 -0.343 -0.268 0.611 17 C 13 0.1795 0.7886 0.5881 0.9838 -0.1414 -0.1107 0.0041 -0.5984 0.8012 -0.0058 -0.0035 0.0094 -3.112 -1.879 4.99 -1.11 -0.67 1.781 -1.038 -0.627 1.665 18 H 1 0.0487 0.5379 0.8416 0.8351 -0.4842 0.2611 0.548 0.6901 -0.4728 -0.005 -0.0031 0.0081 -2.68 -1.631 4.311 -0.956 -0.582 1.538 -0.894 -0.544 1.438 19 H 1 -0.1509 0.1928 0.9696 0.9876 -0.0136 0.1564 0.0434 0.9811 -0.1884 -0.0059 -0.0035 0.0094 -3.146 -1.89 5.036 -1.123 -0.674 1.797 -1.049 -0.63 1.68 20 H 1 0.9507 0.3078 0.037 0.1166 -0.4658 0.8772 -0.2873 0.8296 0.4788 -0.0077 -0.0062 0.014 -1.038 -0.837 1.875 -0.37 -0.299 0.669 -0.346 -0.279 0.625 21 C 13 0.0838 -0.4734 0.8769 0.8023 0.554 0.2224 -0.591 0.6848 0.4262 -0.0051 -0.0029 0.008 -2.72 -1.563 4.284 -0.971 -0.558 1.528 -0.907 -0.522 1.429 22 H 1 -0.2544 0.73 -0.6343 0.9667 0.2111 -0.1449 -0.0281 0.65 0.7594 -0.006 -0.0033 0.0092 -3.186 -1.744 4.931 -1.137 -0.622 1.759 -1.063 -0.582 1.645 23 H 1 -0.1227 -0.131 0.9838 0.9878 0.0801 0.1339 -0.0963 0.9881 0.1195 -0.006 -0.0033 0.0093 -3.194 -1.77 4.964 -1.14 -0.632 1.771 -1.065 -0.59 1.656 24 H 1 0.3445 -0.2851 0.8945 -0.3403 0.8501 0.402 0.8749 0.4429 -0.1958 -0.0539 -0.0496 0.1036 -2.079 -1.915 3.994 -0.742 -0.683 1.425 -0.694 -0.639 1.332 25 N 14 0.1754 0.3235 0.9298 0.1877 0.9162 -0.3542 0.9664 -0.2366 -0.1 -0.0438 -0.0415 0.0853 -1.691 -1.601 3.291 -0.603 -0.571 1.174 -0.564 -0.534 1.098 26 N 14 0.9492 0.284 0.1354 -0.3119 0.9056 0.2873 -0.041 -0.315 0.9482 -0.0026 -0.0012 0.0038 -0.346 -0.165 0.511 -0.123 -0.059 0.182 -0.115 -0.055 0.17 27 C 13 0.9803 -0.168 0.1043 0.1277 0.9406 0.3146 -0.151 -0.2951 0.9435 -0.0013 -0.0012 0.0025 -0.698 -0.638 1.336 -0.249 -0.228 0.477 -0.233 -0.213 0.446 28 H 1 0.7021 -0.5584 -0.4419 0.65 0.756 0.0774 0.2909 -0.3415 0.8937 -0.0012 -0.0012 0.0024 -0.651 -0.64 1.291 -0.232 -0.228 0.461 -0.217 -0.213 0.431 29 H 1 0.9284 0.2465 -0.278 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AuxInfo=1/0/N:27,31,35,39,4,5,2,1,3,6,26,25;13,17,21,11;12/E:(1,2,3,4)(5,6)(9,10)(11,12);(1,2,3);/CRV:5.3,6.3,7.3;4.3;/rA:42nBC3NC3C3NHHHHC3I0CHHHCHHHCHHHNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;;s11;s13;s13;s13;s11;s17;s17;s17;s11;s21;s21;s21;s1;s1;s26;s27;s27;s27;s26;s31;s31;s31;s25;s35;s35;s35;s25;s39;s39;s39;/rC:-1.9791,-.4011,-.3156;-1.9262,.4424,1.0059;-1.4646,1.7075,1.2491;-1.6058,2.0343,2.581;-2.2438,.9986,3.1804;-2.4571,.0491,2.2007;-.8242,2.1623,.6102;-1.2487,2.9732,2.9915;-2.5671,.8662,4.2076;-2.9321,-.8353,2.3153;3.6844,.0126,.0117;1.1629,-.2806,.2428;4.2701,-1.2092,.6754;5.3773,-1.1746,.6251;3.9879,-1.2709,1.7374;3.9443,-2.1366,.1806;3.9199,.0749,-1.4773;3.3886,.9212,-1.939;5.0011,.2054,-1.6858;3.5939,-.8483,-1.9798;3.9803,1.3039,.7336;5.0659,1.5254,.6876;3.45,2.155,.2794;3.6976,1.2506,1.7961;-2.3026,-1.8086,-.1836;-2.0007,.2488,-1.5982;-2.2514,1.6536,-1.788;-1.3153,2.2478,-1.8662;-2.8118,1.826,-2.7245;-2.8565,2.0652,-.9689;-1.3649,-.3662,-2.7418;-2.0308,-.387,-3.6252;-.4464,.1846,-3.0215;-1.0588,-1.393,-2.5093;-1.72,-2.6866,.8026;-2.4928,-3.2265,1.3872;-1.0828,-3.4566,.3267;-1.0687,-2.1311,1.4906;-3.0545,-2.5144,-1.1923;-3.5497,-1.8036,-1.8665;-2.4239,-3.1897,-1.8051;-3.8367,-3.143,-.7263; Gaussian 16 2-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C11H25BIN4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.85997 AuxInfo=1/0/N:27,31,35,39,4,5,2,1,3,6,26,25;13,17,21,11;12/E:(1,2,3,4)(5,6)(9,10)(11,12);(1,2,3);/CRV:5.3,6.3,7.3;4.3;/rA:42nBC3NC3C3NHHHHC3I0CHHHCHHHCHHHNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;;s11;s13;s13;s13;s11;s17;s17;s17;s11;s21;s21;s21;s1;s1;s26;s27;s27;s27;s26;s31;s31;s31;s25;s35;s35;s35;s25;s39;s39;s39;/rC:-1.9791,-.4011,-.3156;-1.9262,.4424,1.0059;-1.4646,1.7075,1.2491;-1.6058,2.0343,2.581;-2.2438,.9986,3.1804;-2.4571,.0491,2.2007;-.8242,2.1623,.6102;-1.2487,2.9732,2.9915;-2.5671,.8662,4.2076;-2.9321,-.8353,2.3153;3.6844,.0126,.0117;1.1629,-.2806,.2428;4.2701,-1.2092,.6754;5.3773,-1.1746,.6251;3.9879,-1.2709,1.7374;3.9443,-2.1366,.1806;3.9199,.0749,-1.4773;3.3886,.9212,-1.939;5.0011,.2054,-1.6858;3.5939,-.8483,-1.9798;3.9803,1.3039,.7336;5.0659,1.5254,.6876;3.45,2.155,.2794;3.6976,1.2506,1.7961;-2.3026,-1.8086,-.1836;-2.0007,.2488,-1.5982;-2.2514,1.6536,-1.788;-1.3153,2.2478,-1.8662;-2.8118,1.826,-2.7245;-2.8565,2.0652,-.9689;-1.3649,-.3662,-2.7418;-2.0308,-.387,-3.6252;-.4464,.1846,-3.0215;-1.0588,-1.393,-2.5093;-1.72,-2.6866,.8026;-2.4928,-3.2265,1.3872;-1.0828,-3.4566,.3267;-1.0687,-2.1311,1.4906;-3.0545,-2.5144,-1.1923;-3.5497,-1.8036,-1.8665;-2.4239,-3.1897,-1.8051;-3.8367,-3.143,-.7263; chk=85_tBuI_TS.chk Mem=24000MB 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 11 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1010 A 896 A 896 1350 1010 75 74 1533.3465107034 42 42 42 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 -0.0354648050 0.000000 1.568648 0.000000 2.675674 1.368532 0.000000 3.802777 2.262293 1.378715 0.000000 3.775109 2.266866 2.199949 1.356076 0.000000 2.600599 1.365286 2.154303 2.193247 1.380885 0.000000 2.960068 2.080687 1.012436 2.123986 3.158355 3.108304 0.000000 4.780830 3.287362 2.164386 1.085143 2.219224 3.261271 2.551100 0.000000 4.734076 3.292610 3.267477 2.221348 1.085005 2.169651 4.202241 2.767082 0.000000 2.831769 2.087819 3.123586 3.172470 2.141371 1.010470 4.041865 4.218543 2.570810 0.000000 5.688010 5.714226 5.560181 6.218886 6.793840 6.520049 5.030579 6.479194 7.577330 7.057212 0.000000 3.193437 3.263039 3.445061 4.300160 4.676664 4.128701 3.170328 4.894724 5.563078 4.622998 2.549047 0.000000 6.378641 6.421129 6.459264 6.976881 7.319805 7.011736 6.109208 7.301618 7.970626 7.395988 1.508732 3.271742 0.000000 7.456483 7.490032 7.450259 7.930024 8.326633 8.084379 7.042217 8.167479 8.950573 8.486344 2.156708 4.325129 1.108887 0.000000 6.369978 6.200592 6.232064 6.551709 6.787247 6.595077 6.017749 6.856177 7.323760 6.957770 2.171978 3.345994 1.100583 1.782382 0.000000 6.192327 6.464943 6.721220 7.345871 7.557837 7.059471 6.434572 7.808903 8.223898 7.316812 2.171464 3.344437 1.100492 1.782262 1.781887 0.000000 6.031051 6.362249 6.252256 7.130367 7.780627 7.361658 5.587590 7.421914 8.661735 7.884315 1.508814 3.268967 2.530939 2.846961 3.485706 2.764044 0.000000 5.761584 6.095015 5.859636 6.827405 7.611702 7.215939 5.078047 7.072850 8.558885 7.818974 2.172129 3.340398 3.485735 3.862797 4.322040 3.761842 1.100716 0.000000 7.139232 7.435717 7.257761 8.074778 8.763456 8.411576 6.560150 8.282429 9.614981 8.945894 2.156982 4.322971 2.847976 2.717739 3.863239 3.175767 1.108901 1.782297 0.000000 5.833302 6.407183 6.522713 7.493141 8.007334 7.409213 5.940656 7.922672 8.898426 7.812642 2.171557 3.342477 2.763663 3.173729 3.761897 2.539701 1.100472 1.781806 1.782447 0.000000 6.286708 5.975278 5.484114 5.928822 6.694744 6.720662 4.882158 5.935280 7.424921 7.406771 1.508697 3.269531 2.530392 2.847100 2.763507 3.484861 2.530321 2.763965 2.846497 3.484870 0.000000 7.372218 7.082662 6.557067 6.953777 7.740994 7.814364 5.924897 6.875916 8.431380 8.496531 2.157302 4.323582 2.848098 2.718629 3.175448 3.863373 2.846821 3.174464 2.716585 3.862216 1.108880 0.000000 6.030142 5.689011 5.029258 5.556345 6.494029 6.558966 4.286967 5.486612 7.300544 7.336133 2.171743 3.341340 3.485277 3.862641 3.761891 4.321130 2.762927 2.539139 3.173173 3.760942 1.100919 1.781598 0.000000 6.277948 5.736337 5.211173 5.418159 6.105764 6.283947 4.762805 5.372421 6.723880 6.969538 2.171814 3.344029 2.762978 3.173924 2.538770 3.760820 3.485246 3.762283 3.862034 4.321320 1.100714 1.782255 1.783188 0.000000 1.450287 2.573622 3.888205 4.785053 4.381822 3.026526 4.310948 5.835903 5.148505 2.754667 6.260933 3.811293 6.655597 7.748300 6.599230 6.266093 6.628747 6.551583 7.723827 6.238358 7.071380 8.134466 7.001228 7.020023 0.000000 1.437945 2.612325 3.243800 4.561786 4.843149 3.831394 3.150079 5.390087 5.865924 4.166342 5.913409 3.698311 6.827721 7.836052 7.021355 6.648136 5.924385 5.441825 7.002550 5.713920 6.505688 7.536035 6.072025 6.707924 2.514996 0.000000 2.542392 3.062497 3.137842 4.432903 5.011434 4.304268 2.836803 5.058712 6.055367 4.847261 6.416023 4.418371 7.536120 8.486323 7.740147 7.525130 6.377536 5.689350 7.396377 6.361056 6.731672 7.725765 6.085332 6.956954 3.816278 1.439566 0.000000 3.140275 3.447003 3.165319 4.461853 5.281187 4.762107 2.526145 4.912028 6.353523 5.441064 5.789619 4.120873 7.043205 7.918932 7.313761 7.146736 5.681522 4.887951 6.640866 5.805044 5.974453 6.911104 5.226887 6.287816 4.501172 2.130174 1.111479 0.000000 3.384685 4.076113 4.197440 5.444882 5.989584 5.247936 3.896720 6.035877 7.002511 5.700640 7.278509 5.388933 8.421719 9.342637 8.702653 8.353909 7.066679 6.315193 8.046607 6.981389 7.639715 8.590197 6.952862 7.946094 4.463907 2.101003 1.104908 1.775993 0.000000 2.697983 2.720089 2.642900 3.763978 4.327809 3.777649 2.575556 4.369695 5.321447 4.382378 6.925172 4.808933 8.013304 8.990637 8.080799 8.076346 7.080868 6.422703 8.106468 7.149647 7.086643 8.111680 6.429469 7.159995 3.991264 2.104191 1.098423 1.792684 1.772347 0.000000 2.502962 3.874830 4.498609 5.844076 6.140671 5.078769 4.233446 6.635960 7.159517 5.315186 5.763769 3.912107 6.643868 7.579338 7.038089 6.313691 5.451813 4.989781 6.478290 5.040088 6.590885 7.529563 6.218319 6.988283 3.082948 1.445825 2.403131 2.757164 2.626746 3.358516 0.000000 3.309993 4.705937 5.335366 6.675376 6.948481 5.857728 5.088598 7.462111 7.950527 6.025230 6.786045 5.017146 7.672813 8.576977 8.109486 7.297065 6.343269 5.824499 7.318477 5.878511 7.615277 8.521770 7.193518 8.055256 3.733596 2.124600 2.754589 3.247754 2.513717 3.708201 1.106433 0.000000 3.164465 4.298421 4.646931 6.012840 6.508224 5.597563 4.152573 6.676560 7.564539 5.975031 5.127728 3.668988 6.152621 7.004278 6.665492 5.909286 4.632581 4.052395 5.608927 4.298330 5.911868 6.777963 5.473623 6.443515 3.933469 2.108548 2.633898 2.519236 2.894480 3.682175 1.106887 1.789252 0.000000 2.577377 4.059246 4.889082 6.160913 6.284610 5.120420 4.735693 7.025551 7.245370 5.205489 5.552402 3.707673 6.210689 7.162032 6.596854 5.728814 5.292135 5.045826 6.321059 4.714271 6.571362 7.499946 6.379220 6.938915 2.669936 2.100686 3.350268 3.706046 3.671772 4.190901 1.096447 1.789478 1.768115 0.000000 2.557545 3.142324 4.424112 5.046052 4.416898 3.159439 4.934703 6.086611 4.993399 2.680437 6.092552 3.796479 6.170917 7.258749 5.954740 5.724870 6.680716 6.828646 7.728509 6.273655 6.958665 7.987691 7.102402 6.770497 1.443130 3.802465 5.082389 5.624425 5.830602 5.197030 4.251243 4.998981 4.948655 3.616447 0.000000 3.338623 3.731873 5.041900 5.466984 4.596640 3.375307 5.694469 6.523641 4.970959 2.602337 7.109239 4.832349 7.093102 8.168762 6.778381 6.639250 7.760549 7.928252 8.796580 7.351177 7.927970 8.955649 8.093476 7.650663 2.124546 4.607809 5.827129 6.476001 6.521930 5.803916 5.148008 5.779272 5.937958 4.538719 1.109222 0.000000 3.248417 4.046563 5.259725 5.958642 5.416665 4.206010 5.632011 6.962126 5.995919 3.774333 5.904349 3.890666 5.816010 6.857810 5.699123 5.199600 6.383794 6.655245 7.380739 5.830529 6.961589 7.921985 7.213817 6.868016 2.112828 4.275248 5.652600 6.115807 6.340802 5.942638 4.364201 5.093024 4.987366 3.507378 1.106985 1.779170 0.000000 2.661667 2.755581 3.866562 4.339146 3.745854 2.680543 4.389590 5.323477 4.314075 2.414867 5.419865 3.156189 5.478779 6.573792 5.135208 5.181359 6.209743 6.398945 7.238244 5.952261 6.153481 7.186700 6.344831 5.852126 2.104614 4.009160 5.145140 5.523049 6.038620 5.182155 4.595255 5.489924 5.109701 4.067422 1.098261 1.799577 1.764018 0.000000 2.528077 3.853235 5.129588 6.084999 5.667326 4.294259 5.485896 7.132919 6.389397 3.890689 7.297179 4.983528 7.670831 8.728876 7.728234 7.142227 7.444989 7.339967 8.516737 6.899100 8.232743 9.262589 8.141141 8.288385 1.442557 2.985027 4.286268 5.114429 4.609326 4.589304 3.141780 3.390141 4.175270 2.641007 2.406222 2.734251 2.661347 3.359807 0.000000 2.615201 3.991360 5.136433 6.187831 5.918544 4.600934 5.412174 7.191171 6.707317 4.336678 7.691508 5.383034 8.244022 9.289511 8.371868 7.775741 7.712012 7.454576 8.785569 7.208096 8.550998 9.583066 8.322982 8.675675 2.094664 2.585308 3.693825 4.626731 3.801992 4.031639 2.757889 2.721600 3.862342 2.605094 3.354291 3.705130 3.691633 4.187241 1.097710 0.000000 3.192629 4.619679 5.850748 6.870065 6.513802 5.151455 6.085823 7.897470 7.254199 4.772770 7.132156 5.051910 7.408448 8.415782 7.572535 6.753266 7.142042 7.120621 8.165339 6.459631 8.225119 9.194769 8.210625 8.376074 2.133409 3.470615 4.846407 5.549692 5.114045 5.338572 3.157735 3.364904 4.095855 2.363791 2.747459 3.193217 2.532680 3.717393 1.108735 1.786726 0.000000 3.337303 4.416476 5.749496 6.536037 5.912051 4.545336 6.245640 7.611017 6.482939 3.923640 8.189598 5.841906 8.451257 9.518286 8.414213 7.898042 8.431070 8.378157 9.499461 7.877209 9.111110 10.151325 9.065116 9.079214 2.104409 3.954155 5.162188 6.059511 5.452966 5.305216 4.228837 4.388720 5.275895 3.736072 2.650625 2.505912 2.964928 3.687839 1.106388 1.782263 1.778180 0.000000 C11H25BIN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.85997 AuxInfo=1/0/N:27,31,35,39,4,5,2,1,3,6,26,25;13,17,21,11;12/E:(1,2,3,4)(5,6)(9,10)(11,12);(1,2,3);/CRV:5.3,6.3,7.3;4.3;/rA:42nBC3NC3C3NHHHHC3I0CHHHCHHHCHHHNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;;s11;s13;s13;s13;s11;s17;s17;s17;s11;s21;s21;s21;s1;s1;s26;s27;s27;s27;s26;s31;s31;s31;s25;s35;s35;s35;s25;s39;s39;s39;/rC:2.0323,-.5245,.1225;1.9637,1.0422,.1609;1.4441,1.8984,1.0935;1.5955,3.2095,.6948;2.2966,3.1951,-.4658;2.5376,1.8682,-.7624;.769,1.5796,1.7774;1.2001,4.0419,1.2678;2.6468,4.01,-1.0907;3.0586,1.5149,-1.5528;-3.6371,-.0799,.0056;-1.0998,-.0111,-.2296;-4.1472,-.1456,-1.4128;-5.2555,-.1805,-1.4163;-3.841,.7353,-1.9973;-3.7853,-1.0446,-1.9341;-3.9052,-1.326,.8129;-3.4265,-1.281,1.8031;-4.9957,-1.4468,.9743;-3.5435,-2.2294,.2992;-3.9829,1.2016,.7229;-5.0789,1.2668,.8783;-3.5052,1.2553,1.7133;-3.6766,2.0871,.1454;2.4287,-1.1337,-1.1326;1.9955,-1.2887,1.34;2.1715,-.7255,2.6531;1.2054,-.4945,3.1517;2.7037,-1.4344,3.3127;2.7715,.1938,2.6158;1.3685,-2.5912,1.3687;2.0168,-3.3532,1.8412;.4181,-2.5551,1.9349;1.1191,-2.9235,.354;1.9108,-.7459,-2.4226;2.7213,-.5163,-3.1443;1.3037,-1.5559,-2.8705;1.2464,.1243,-2.3364;3.1947,-2.3552,-1.177;3.6399,-2.5626,-.1953;2.5866,-3.2338,-1.4729;4.0166,-2.2729,-1.913; 0.4523217 0.2262636 0.1991711 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 988 987 988 988 988 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -975.576399403888 -975.749763568092 -0.173364164204 -975.930204950180 -0.180441382088 -975.930546059342 -0.000341109162 -975.930617757927 -0.000071698585 -975.930625836647 -0.000008078720 -975.930626643549 -0.000000806902 -975.930626976224 -0.000000332676 -975.930627148632 -0.000000172408 -975.930627303356 -0.000000154723 -975.930627437633 -0.000000134277 -975.930627509480 -0.000000071847 -975.930627533467 -0.000000023987 -975.930627536241 -0.000000002774 -975.930627536781 -0.000000000540 -975.930627536915 -0.000000000134 -975.930627537 16 0.8004 7.876662722458e+02 -5.273617564011e+03 1.976709618330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143665948 LenY= 3142644838 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8004 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 B C N C C N H H H H C I C H H H C H H H C H H H N N C H H H C H H H C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 -0.00481 -0.00291 0.01448 -0.00256 -0.00248 0.01424 -0.00106 -0.00022 -0.00036 -0.00199 0.15456 0.00070 -0.01317 0.00987 0.00180 0.00181 -0.01306 0.00182 0.00990 0.00181 -0.01314 0.00986 0.00179 0.00180 0.00900 0.00803 -0.00138 0.00041 0.00050 0.00003 0.00361 -0.00001 0.00088 -0.00001 0.00411 -0.00015 0.00058 -0.00006 -0.00163 -0.00003 0.00069 0.00113 -6.89848 -3.27573 4.67844 -2.88119 -2.78847 4.60044 -4.72495 -0.98769 -1.59309 -8.89726 173.75778 0.62658 -14.80121 44.13083 8.05284 8.10474 -14.68149 8.13628 44.24090 8.09704 -14.76727 44.08894 7.98099 8.05302 2.90816 2.59510 -1.54788 1.85192 2.25217 0.14672 4.06215 -0.04767 3.93439 -0.04180 4.62217 -0.64948 2.58978 -0.26606 -1.83358 -0.12728 3.06310 5.04601 -2.46155 -1.16886 1.66938 -1.02808 -0.99500 1.64155 -1.68598 -0.35243 -0.56846 -3.17476 62.00110 0.22358 -5.28144 15.74698 2.87345 2.89197 -5.23872 2.90323 15.78625 2.88922 -5.26933 15.73203 2.84781 2.87352 1.03770 0.92600 -0.55232 0.66081 0.80363 0.05236 1.44947 -0.01701 1.40389 -0.01492 1.64931 -0.23175 0.92410 -0.09494 -0.65427 -0.04542 1.09299 1.80054 -2.30109 -1.09266 1.56056 -0.96106 -0.93013 1.53454 -1.57607 -0.32946 -0.53140 -2.96781 57.95936 0.20900 -4.93715 14.72046 2.68614 2.70345 -4.89722 2.71397 14.75718 2.70088 -4.92583 14.70649 2.66217 2.68620 0.97006 0.86563 -0.51632 0.61774 0.75124 0.04894 1.35499 -0.01590 1.31237 -0.01394 1.54179 -0.21664 0.86386 -0.08875 -0.61162 -0.04246 1.02174 1.68317 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 0.047573 0.094273 0.125425 0.002179 0.010730 0.140908 0.002764 -0.001102 -0.000857 0.001486 0.623564 -0.047500 -0.004413 0.001811 -0.003358 -0.003555 -0.006979 -0.003687 0.000050 -0.003636 -0.006596 0.000644 -0.003512 -0.003307 0.069893 0.079566 -0.002476 -0.001267 -0.000890 -0.002084 -0.002130 -0.001038 0.000110 -0.000949 -0.003608 -0.001106 -0.000688 -0.001997 -0.000089 -0.000073 -0.001060 0.000149 -0.021377 -0.079394 -0.141186 0.000675 -0.004746 -0.142999 -0.010337 0.002128 0.001970 -0.010238 -0.315628 0.024136 -0.006570 -0.004849 -0.004124 -0.003199 0.007554 -0.000412 0.001793 0.008963 0.008310 0.001838 0.000515 0.009049 -0.020918 -0.035555 -0.000820 -0.000769 -0.000801 -0.001451 0.005503 0.001939 0.000686 0.002443 -0.000581 -0.001001 -0.000946 -0.002430 0.002459 0.001133 0.001958 0.000339 -0.026196 -0.014879 0.015761 -0.002853 -0.005984 0.002090 0.007573 -0.001026 -0.001113 0.008752 -0.307937 0.023364 0.010983 0.003039 0.007483 0.006754 -0.000574 0.004099 -0.001844 -0.005326 -0.001714 -0.002482 0.002996 -0.005742 -0.048975 -0.044011 0.003296 0.002036 0.001691 0.003534 -0.003373 -0.000901 -0.000796 -0.001494 0.004189 0.002107 0.001634 0.004427 -0.002371 -0.001059 -0.000899 -0.000489 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 0.017175 -0.053731 0.010203 -0.003377 -0.002759 -0.002180 0.004014 -0.001134 0.001437 -0.003728 0.025622 0.001284 0.000490 0.000446 -0.001185 0.001451 0.005228 -0.000537 0.004087 0.000505 -0.006084 -0.004296 0.000461 -0.001114 0.062111 -0.031342 -0.000383 0.000221 -0.000342 -0.000760 0.003173 -0.000403 0.000686 0.000833 -0.001215 -0.000454 0.000070 -0.000323 -0.003671 -0.002201 -0.000805 -0.001495 0.023796 0.105377 0.204242 0.004325 0.010350 0.200931 -0.008463 -0.000504 -0.000634 -0.007110 -0.088465 0.008671 0.009150 0.005523 0.001968 0.001544 -0.003142 -0.000115 -0.002890 0.000359 -0.003329 -0.002848 -0.000629 0.000305 -0.028718 -0.012119 -0.000372 -0.000532 0.000938 0.002186 -0.000314 0.000179 -0.000490 0.000135 -0.002895 -0.001226 0.000482 -0.000073 -0.000514 -0.000292 -0.000361 -0.001071 0.006213 -0.031037 0.009799 -0.001773 -0.002536 -0.003561 -0.005345 0.001639 -0.002548 0.006349 -0.002432 0.001532 0.000983 0.000474 -0.004580 0.005508 -0.009327 -0.007213 -0.004497 -0.002734 0.008950 0.004089 0.007412 0.001726 -0.012754 0.002462 -0.001493 -0.001017 -0.001094 -0.000929 -0.002516 -0.001384 -0.001386 0.000021 0.002723 0.000694 0.001812 0.000973 0.001072 0.000121 0.001012 0.000784 -0.2533 -0.1337 0.9581 -0.2498 0.9659 0.0687 0.9346 0.2219 0.2781 -0.0334 -0.0254 0.0587 -5.711 -4.345 10.056 -2.038 -1.55 3.588 -1.905 -1.449 3.354 1 B 11 0.2475 0.9676 0.0495 -0.4991 0.0835 0.8625 0.8305 -0.2382 0.5036 -0.0947 -0.0789 0.1736 -12.711 -10.582 23.293 -4.536 -3.776 8.311 -4.24 -3.53 7.77 2 C 13 0.3546 0.7868 -0.5052 -0.4954 0.6163 0.6122 0.793 0.0332 0.6083 -0.1429 -0.1397 0.2825 -5.511 -5.386 10.897 -1.966 -1.922 3.888 -1.838 -1.797 3.635 3 N 14 -0.5088 -0.032 0.8603 0.432 0.8549 0.2873 0.7446 -0.5178 0.4212 -0.0053 -0.0016 0.007 -0.717 -0.218 0.936 -0.256 -0.078 0.334 -0.239 -0.073 0.312 4 C 13 -0.4017 0.1827 0.8973 0.2298 0.9687 -0.0944 0.8865 -0.1683 0.4311 -0.0111 -0.0052 0.0163 -1.494 -0.692 2.186 -0.533 -0.247 0.78 -0.498 -0.231 0.729 5 C 13 -0.2802 0.8696 0.4067 -0.5083 -0.4937 0.7056 0.8144 -0.009 0.5803 -0.144 -0.1402 0.2841 -5.552 -5.405 10.958 -1.981 -1.929 3.91 -1.852 -1.803 3.655 6 N 14 -0.1482 0.9686 0.1999 0.7984 -0.0021 0.6021 -0.5836 -0.2488 0.773 -0.0121 -0.0036 0.0157 -6.432 -1.936 8.368 -2.295 -0.691 2.986 -2.145 -0.646 2.791 7 H 1 0.0699 -0.373 0.9252 0.958 0.2837 0.042 -0.2781 0.8834 0.3772 -0.0017 -0.0015 0.0032 -0.92 -0.779 1.699 -0.328 -0.278 0.606 -0.307 -0.26 0.567 8 H 1 -0.1169 0.5141 0.8497 0.9431 -0.2107 0.2572 0.3112 0.8314 -0.4603 -0.0026 -0.0014 0.0039 -1.37 -0.721 2.091 -0.489 -0.257 0.746 -0.457 -0.24 0.697 9 H 1 0.1333 0.9606 -0.2439 0.8559 0.0125 0.5171 -0.4997 0.2777 0.8205 -0.0124 -0.0029 0.0152 -6.599 -1.528 8.127 -2.355 -0.545 2.9 -2.201 -0.51 2.711 10 H 1 4.0E-4 0.9595 0.2818 0.0975 -0.2805 0.9549 0.9952 0.0271 -0.0937 -0.3163 -0.3163 0.6326 -42.449 -42.439 84.887 -15.147 -15.143 30.29 -14.159 -14.156 28.315 11 C 13 0.9927 -0.015 -0.1194 -0.0702 0.7336 -0.6759 0.0977 0.6794 0.7273 -0.0486 0.0226 0.026 -5.22 2.429 2.791 -1.863 0.867 0.996 -1.741 0.81 0.931 12 I 127 0.9068 -0.0143 -0.4214 -0.0082 0.9986 -0.0515 0.4216 0.0502 0.9054 -0.0087 -0.0066 0.0153 -1.164 -0.889 2.053 -0.415 -0.317 0.732 -0.388 -0.297 0.685 13 C 13 -0.0406 0.9987 -0.0314 0.7448 0.0093 -0.6673 0.6661 0.0505 0.7441 -0.0049 -0.0031 0.008 -2.605 -1.671 4.276 -0.93 -0.596 1.526 -0.869 -0.558 1.426 14 H 1 0.2179 0.9323 0.2887 0.9605 -0.1525 -0.2326 0.1728 -0.328 0.9287 -0.0058 -0.0036 0.0095 -3.105 -1.946 5.051 -1.108 -0.694 1.802 -1.036 -0.649 1.685 15 H 1 -0.3207 0.882 -0.3453 0.935 0.2364 -0.2645 0.1517 0.4077 0.9004 -0.0059 -0.0036 0.0095 -3.138 -1.934 5.073 -1.12 -0.69 1.81 -1.047 -0.645 1.692 16 H 1 0.9584 -0.2813 0.0478 0.1094 0.5169 0.849 0.2636 0.8085 -0.5262 -0.0087 -0.0067 0.0153 -1.164 -0.893 2.057 -0.415 -0.319 0.734 -0.388 -0.298 0.686 17 C 13 0.2277 0.7866 0.574 0.9736 -0.1735 -0.1485 0.0172 -0.5926 0.8053 -0.0058 -0.0036 0.0094 -3.111 -1.907 5.018 -1.11 -0.68 1.791 -1.038 -0.636 1.674 18 H 1 0.047 0.5382 0.8415 0.8444 -0.4714 0.2544 0.5336 0.6986 -0.4766 -0.0049 -0.0031 0.008 -2.604 -1.655 4.259 -0.929 -0.591 1.52 -0.869 -0.552 1.421 19 H 1 -0.1924 0.1836 0.964 0.9808 0.0031 0.1951 0.0329 0.983 -0.1807 -0.0059 -0.0036 0.0095 -3.158 -1.901 5.059 -1.127 -0.678 1.805 -1.053 -0.634 1.688 20 H 1 0.9495 0.3086 0.0565 0.1017 -0.4731 0.8751 -0.2968 0.8252 0.4806 -0.0088 -0.0069 0.0157 -1.177 -0.931 2.108 -0.42 -0.332 0.752 -0.393 -0.311 0.703 21 C 13 0.0804 -0.4757 0.8759 0.8129 0.5398 0.2186 -0.5768 0.6945 0.4301 -0.005 -0.003 0.0079 -2.649 -1.587 4.236 -0.945 -0.566 1.511 -0.884 -0.529 1.413 22 H 1 -0.2928 0.7275 -0.6205 0.9561 0.2324 -0.1786 -0.0143 0.6455 0.7636 -0.006 -0.0033 0.0093 -3.197 -1.751 4.948 -1.141 -0.625 1.765 -1.066 -0.584 1.65 23 H 1 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1.62663 1.63022 1.64003 1.64314 1.64775 1.65283 1.66739 1.67074 1.67804 1.68455 1.68692 1.69444 1.70582 1.70652 1.71699 1.72272 1.73807 1.73894 1.74038 1.74383 1.75193 1.76363 1.77172 1.78205 1.78873 1.80023 1.80537 1.80972 1.81601 1.82238 1.82494 1.83375 1.84666 1.85516 1.87598 1.87946 1.89235 1.89658 1.91846 1.93198 1.94326 1.95836 1.96850 1.97043 1.98266 1.99347 2.00680 2.01604 2.02850 2.04062 2.04977 2.06296 2.07143 2.07256 2.08358 2.10160 2.11640 2.12972 2.13861 2.14643 2.16555 2.21063 2.21517 2.22836 2.22946 2.23059 2.25306 2.26220 2.28181 2.28418 2.30660 2.32322 2.33090 2.33463 2.33829 2.34930 2.38020 2.39516 2.41428 2.43259 2.44791 2.46288 2.49537 2.50382 2.50618 2.51499 2.52972 2.54369 2.56613 2.57025 2.59773 2.60391 2.60484 2.60854 2.61604 2.62033 2.63076 2.64175 2.65468 2.67285 2.67881 2.69244 2.69596 2.70685 2.70962 2.71507 2.72908 2.73256 2.73973 2.74568 2.75269 2.76953 2.77633 2.78930 2.79829 2.81022 2.82119 2.82503 2.82696 2.84428 2.84715 2.86191 2.86676 2.87110 2.87982 2.88552 2.88856 2.89267 2.89987 2.90775 2.91312 2.92179 2.92759 2.92875 2.93368 2.93713 2.95017 2.96084 2.96646 2.97104 2.98033 2.98758 2.99550 3.00280 3.00998 3.01197 3.01653 3.01960 3.03020 3.03762 3.04903 3.05799 3.06078 3.06324 3.06887 3.07329 3.08286 3.08563 3.09052 3.09721 3.09920 3.10235 3.10351 3.10847 3.10961 3.11552 3.12898 3.13949 3.14442 3.15596 3.15762 3.16387 3.16992 3.17147 3.17653 3.18428 3.20191 3.20394 3.21516 3.21755 3.21997 3.22203 3.22694 3.23247 3.24166 3.24263 3.25253 3.25590 3.26076 3.26615 3.26908 3.28102 3.29030 3.30048 3.30094 3.31473 3.33625 3.34097 3.35530 3.35792 3.36160 3.36697 3.37161 3.38048 3.38589 3.39251 3.39624 3.40497 3.41292 3.41461 3.41574 3.42768 3.43024 3.43396 3.43641 3.45354 3.45407 3.45997 3.46830 3.48645 3.49323 3.49535 3.50762 3.51616 3.52427 3.53030 3.54117 3.54332 3.54746 3.55393 3.56021 3.56307 3.56566 3.56919 3.57861 3.58534 3.58651 3.58907 3.59017 3.60940 3.61473 3.63448 3.63562 3.64091 3.64368 3.65261 3.65394 3.65925 3.66106 3.66326 3.67235 3.68418 3.69340 3.69871 3.70134 3.70435 3.72492 3.72585 3.73054 3.74110 3.74329 3.75049 3.75936 3.76843 3.77777 3.78468 3.78657 3.80104 3.80540 3.80705 3.81189 3.82539 3.82746 3.82854 3.83929 3.84406 3.86293 3.86647 3.87753 3.88659 3.89651 3.92142 3.92383 3.93669 3.94581 3.94957 3.95148 3.96119 3.96499 3.96988 3.97112 3.97462 3.97942 3.98217 4.00282 4.01244 4.02024 4.02587 4.03866 4.04089 4.04366 4.05056 4.06289 4.07698 4.08269 4.09439 4.11177 4.11321 4.11429 4.12365 4.13595 4.14234 4.14339 4.15294 4.16181 4.16838 4.17037 4.18465 4.19327 4.19839 4.21010 4.21848 4.22327 4.22810 4.23313 4.23472 4.23973 4.24058 4.24810 4.25470 4.25598 4.26273 4.27480 4.27966 4.29035 4.29290 4.29391 4.29539 4.29614 4.30455 4.31359 4.32311 4.32997 4.33880 4.34003 4.34517 4.34701 4.35621 4.36139 4.36599 4.37785 4.38522 4.39666 4.39767 4.40597 4.42505 4.43248 4.43765 4.44462 4.46042 4.47484 4.47826 4.48406 4.49194 4.49289 4.49780 4.51194 4.52014 4.55231 4.56817 4.57410 4.58844 4.60535 4.64662 4.65626 4.65997 4.66156 4.66553 4.69750 4.69930 4.70993 4.71689 4.72850 4.72970 4.73206 4.73283 4.75399 4.76307 4.77249 4.79015 4.79809 4.80318 4.80394 4.81728 4.82113 4.84121 4.84781 4.86538 4.86940 4.87336 4.87461 4.90226 4.90379 4.90530 4.92323 4.93222 4.93302 4.94442 4.97528 4.98451 4.99269 4.99777 5.02148 5.05631 5.05997 5.06317 5.06578 5.08433 5.09195 5.10410 5.11042 5.11510 5.13555 5.14172 5.15937 5.17643 5.17718 5.17890 5.18594 5.19568 5.20008 5.20200 5.20479 5.22825 5.24831 5.25546 5.26659 5.27037 5.27836 5.28006 5.28485 5.29072 5.30234 5.31010 5.31210 5.31251 5.31619 5.33924 5.34747 5.35805 5.36135 5.37905 5.38630 5.39614 5.41364 5.41592 5.41790 5.43521 5.43624 5.44591 5.45383 5.45523 5.46653 5.47293 5.47483 5.47563 5.47906 5.48063 5.49716 5.50260 5.51204 5.52166 5.52585 5.54482 5.57207 5.57943 5.59248 5.60378 5.60502 5.60785 5.61837 5.62365 5.63833 5.64541 5.64987 5.67098 5.68100 5.68825 5.70162 5.70600 5.71934 5.73484 5.74624 5.75524 5.75746 5.75863 5.76902 5.77512 5.77680 5.78300 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON204 GRUFOR 2024-10-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-975.9306275 S2=0.800411 S2-1=0. 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