Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 3-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 78 79 383 (5D, 7F) def2SVP 114 114 C1[X(C13H21BIN4)] C1[X(C13H21BIN4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 349.88136999999983 0 2 AuxInfo=1/0/N:14,18,22,26,4,5,2,1,3,6,13,12;37,33,35,31,32,30;11/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)(4,5);/CRV:5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.2;/rA:40nBC3NC3C3NHHHHI0NNCHHHCHHHCHHHCHHHC2C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s14;s14;s14;s13;s18;s18;s18;s12;s22;s22;s22;s12;s26;s26;s26;;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:2.0323,-.5245,.1225;1.9638,1.0422,.1609;1.4441,1.8984,1.0935;1.5955,3.2095,.6948;2.2966,3.1951,-.4658;2.5376,1.8682,-.7624;.769,1.5796,1.7773;1.2001,4.0419,1.2678;2.6468,4.01,-1.0907;3.0586,1.5149,-1.5528;-1.0998,-.0111,-.2296;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,.1244,-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;-3.6371,-.0799,.0056;-4.4387,-.2249,-1.1273;-4.2243,.0268,1.2663;-5.827,-.2625,-.9989;-3.9758,-.3092,-2.1212;-5.613,-.0119,1.3946;-3.5927,.1411,2.1594;-6.4143,-.1563,.2621;-6.459,-.3771,-1.8915;-6.0756,.072,2.3886;-7.5088,-.1864,.3632; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=85_PhI_TS_1.log chk=85_PhI_TS_1.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 11 12 14 12 12 14 1 1 1 1 127 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 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 126.9004000 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 5 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 11 11 12 12 13 13 14 14 14 18 18 18 22 22 22 26 26 26 30 30 31 31 32 32 33 33 35 35 37 2 11 12 13 3 6 11 4 7 5 8 6 9 10 11 25 30 22 26 14 18 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 37 39 40 1.5686 3.1934 1.4503 1.4379 1.3685 1.3653 3.263 1.3787 1.0124 1.3561 1.0851 1.3809 1.085 1.0105 3.1703 3.1562 2.549 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 1.3954 1.3948 1.3947 1.0997 1.3951 1.0998 1.3952 1.0997 1.3948 1.0996 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 11 11 12 1 1 3 3 6 2 2 4 3 3 5 4 4 6 2 2 5 3 1 1 1 2 2 2 7 7 25 1 1 22 1 1 14 13 13 13 15 15 16 13 13 13 19 19 20 12 12 12 23 23 24 11 12 12 12 27 27 28 11 11 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 25 26 26 26 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 12 13 12 13 13 3 6 6 11 11 4 7 7 5 8 8 6 9 9 5 10 10 11 7 25 30 7 25 30 25 30 30 22 26 26 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 22 27 28 29 28 29 29 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 116.9137 120.5923 103.8961 98.8427 121.0966 131.1578 124.7008 104.0016 85.8145 120.5941 110.8682 121.0996 124.6044 107.1076 122.4651 130.426 106.5138 130.6815 122.8014 111.27 122.2893 126.4391 97.0908 55.4377 49.562 164.1027 37.7051 50.809 158.7795 87.8694 122.8113 143.3881 124.2373 121.8315 112.9919 124.1445 120.4418 112.7875 112.6024 110.6341 111.2991 106.5086 108.4262 107.1032 112.0154 110.6807 110.6917 107.8802 108.6487 106.7328 112.0269 111.2114 111.0894 106.7966 109.2166 106.2441 117.9146 110.3565 112.8306 110.6072 108.147 107.9206 106.7861 119.9811 120.0249 119.994 119.9942 119.993 120.0128 120.0047 120.0113 119.984 120.0086 120.0106 119.9808 120.0 119.992 120.008 119.9985 119.9972 120.0043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 12 12 13 13 12 12 12 13 13 13 2 2 11 11 13 13 2 2 11 11 12 12 1 1 6 6 11 11 1 1 3 3 11 11 3 3 3 6 6 6 2 2 7 7 2 4 3 3 8 8 4 4 9 9 3 3 3 3 1 2 7 30 1 1 2 2 7 7 25 25 1 1 1 26 26 26 1 1 1 22 22 22 1 1 1 18 18 18 1 1 1 14 14 14 12 23 24 11 11 32 32 11 11 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 39 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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 7 7 5 5 5 5 6 6 6 6 11 11 11 11 25 25 25 25 30 30 30 30 30 30 30 30 22 22 22 22 22 22 26 26 26 26 26 26 14 14 14 14 14 14 18 18 18 18 18 18 25 25 25 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 37 3 6 3 6 7 25 30 7 25 30 22 26 22 26 22 26 14 18 14 18 14 18 4 7 4 7 4 7 5 10 5 10 5 10 7 25 30 7 25 30 5 8 5 8 11 11 6 9 6 9 2 10 2 10 1 2 25 30 22 22 22 22 31 32 31 32 31 32 31 32 23 24 25 23 24 25 27 28 29 27 28 29 15 16 17 15 16 17 19 20 21 19 20 21 11 11 11 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 40 168.7227 -16.2882 -24.6229 150.3663 -156.6129 -34.7587 114.335 78.1512 -159.9946 -10.9008 -45.4827 146.3949 38.4133 -129.7091 147.9345 -20.1879 -13.2802 147.0018 -94.9985 65.2835 152.8118 -46.9062 -179.2488 -19.2376 4.9954 165.0066 -115.5148 44.4965 179.544 -0.011 -4.3422 176.1028 89.1004 -90.4546 -18.2618 149.2321 9.6333 -122.0633 45.4306 -94.1682 -3.8776 176.4865 -163.0464 17.3177 -46.4673 110.6986 1.041 -178.2973 -179.3626 1.2991 2.1278 -178.3398 -178.4691 1.0633 55.8371 25.1951 15.5267 -143.1809 52.6026 89.4114 97.0271 -113.7524 -131.0058 48.9637 130.6546 -49.3759 150.5592 -29.4714 8.0371 -171.9935 127.3353 -113.2321 4.8848 -63.6149 55.8176 173.9346 -15.6038 105.5035 -134.954 175.0479 -63.8447 55.6978 95.7039 -145.2403 -26.287 -65.9048 53.1511 172.1044 130.8459 -108.7154 9.4185 -66.7844 53.6543 171.7882 -51.795 -175.8583 69.2876 -179.9964 -0.0151 0.0341 -179.9846 -179.9563 0.031 0.0131 -179.9995 -0.0568 -179.9777 179.9619 0.041 -0.0376 179.9881 179.975 0.0007 0.0323 -179.9729 179.9532 -0.052 0.0149 -179.9798 179.9892 -0.0056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 403 A 383 A 664 403 1627.2499382211 40 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 70 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05473 -0.00002 0.00033 0.00089 0.00133 0.00194 0.00226 0.00288 0.00360 0.00413 0.00436 0.00521 0.00625 0.00690 0.00697 0.00776 0.00818 0.00890 0.01027 0.01230 0.01700 0.01794 0.01803 0.01848 0.01976 0.02393 0.02448 0.02651 0.02772 0.02786 0.02942 0.03065 0.03528 0.04187 0.04476 0.04752 0.05059 0.05677 0.05948 0.06022 0.06153 0.06199 0.06234 0.06267 0.06341 0.08719 0.09703 0.09816 0.10392 0.10723 0.10874 0.10875 0.11106 0.11499 0.11828 0.12123 0.12299 0.12458 0.12614 0.12849 0.13290 0.15142 0.16355 0.16525 0.16663 0.17287 0.17519 0.17757 0.17962 0.18793 0.19340 0.20037 0.20967 0.22413 0.22893 0.24490 0.28323 0.30501 0.31290 0.31403 0.31927 0.32182 0.32292 0.32498 0.32580 0.32706 0.32984 0.33522 0.34538 0.34584 0.34774 0.34863 0.35024 0.35049 0.35313 0.35739 0.36221 0.37148 0.38538 0.38575 0.39737 0.39877 0.40528 0.41071 0.41477 0.42117 0.42851 0.43143 0.44168 0.48474 0.48729 0.49077 0.52295 0.55202 R17 R15 R1 R5 R6 1 -0.95044 0.11553 -0.10910 0.09117 0.08746 R7 D3 A23 R4 R3 9.045184740e-12 -2.28946603e-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 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.00702 5.89351 2.74319 2.70708 2.55276 2.55341 6.33420 2.59879 1.92399 2.56881 2.05068 2.60604 2.05035 1.91469 5.47748 6.32654 4.67795 2.73363 2.72866 2.72548 2.73651 2.09791 2.08555 2.07627 2.08856 2.09055 2.07066 2.09119 2.09158 2.07563 2.07482 2.09439 2.08894 2.62598 2.62607 2.64279 2.06856 2.64270 2.06842 2.63766 2.06710 2.63770 2.06707 2.06493 1.98646 2.08816 1.87446 1.69017 2.14462 2.30899 2.14762 1.82637 1.39491 2.35910 1.93918 2.10475 2.20082 1.86353 2.13871 2.28088 1.85169 2.28508 2.14642 1.94323 2.11727 2.22264 1.92322 1.02889 0.84389 2.90561 0.65791 0.83138 2.59002 1.43853 1.96322 2.52008 2.13796 2.12858 1.97075 2.14918 2.10190 1.95869 1.95983 1.92633 1.94571 1.86670 1.89289 1.86834 1.94829 1.92848 1.93838 1.88859 1.89609 1.86112 1.94261 1.94659 1.94094 1.87521 1.90079 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0.21546 0.42283 0.43787 0.36908 0.38412 0.49208 0.50712 -0.01346 -0.01264 -0.01295 -0.01019 -0.00938 -0.00969 0.00655 0.00552 0.00604 0.00413 0.00311 0.00362 0.00977 0.01093 0.01218 0.00071 0.00187 0.00312 -0.01090 -0.01118 -0.01093 -0.00300 -0.00328 -0.00303 0.00842 0.00793 0.00738 0.01474 0.01312 -0.00054 -0.00216 -0.01512 -0.01518 0.00005 -0.00002 0.00082 -0.00002 0.00243 0.00159 0.00016 -0.00005 0.00022 0.00001 -0.00062 -0.00072 0.00023 0.00012 0.00013 0.00023 0.00034 0.00044 2.99746 5.93881 2.74416 2.70663 2.55313 2.55499 6.35083 2.59910 1.92968 2.56949 2.05071 2.60717 2.05043 1.91423 5.26770 6.38785 4.62866 2.73319 2.72816 2.72581 2.73603 2.09740 2.08576 2.07606 2.08872 2.09063 2.07077 2.09123 2.09198 2.07291 2.07494 2.09449 2.08910 2.62694 2.62650 2.64239 2.06828 2.64256 2.06875 2.63752 2.06705 2.63743 2.06700 2.06487 1.99431 2.08520 1.88736 1.67224 2.14443 2.30731 2.14724 1.82850 1.35827 2.39241 1.93769 2.08987 2.20543 1.86434 2.13861 2.28016 1.85237 2.28484 2.14597 1.94108 2.11981 2.22223 2.00426 1.03597 0.83249 2.85170 0.65770 0.82477 2.52073 1.42598 1.88610 2.55195 2.13582 2.13051 1.97180 2.14860 2.10488 1.95945 1.95912 1.92648 1.94544 1.86791 1.89157 1.86940 1.94890 1.92858 1.93831 1.88801 1.89583 1.86131 1.94517 1.94708 1.93567 1.87422 1.90189 1.85643 1.88586 1.92517 1.97194 1.92624 1.88836 1.88539 1.86369 2.08962 2.08330 2.10986 2.08547 2.10255 2.09517 2.08586 2.10237 2.09495 2.09698 2.09318 2.09302 2.09663 2.09338 2.09318 2.09157 2.09588 2.09573 2.71034 -0.45195 -0.78369 2.33721 -2.54418 -0.65576 2.97937 1.51548 -2.87929 0.75585 -0.92934 2.55266 0.66200 -2.13919 2.57814 -0.22305 -0.03754 2.67946 -1.53865 1.17835 2.72002 -0.84616 -3.12093 -0.29347 0.03860 2.86607 -2.33285 0.49462 3.12776 -0.02461 -0.02969 3.10113 1.50418 -1.64818 -0.24958 2.38674 0.10409 -1.97177 0.66454 -1.61811 -0.03349 3.09607 -2.83544 0.29412 -0.66421 2.11109 0.01378 -3.12979 -3.11444 0.02518 0.01005 -3.11999 -3.12977 0.02339 0.78182 0.35970 -0.00775 -2.56834 1.00066 1.66891 1.97258 -2.38694 2.59652 -0.51479 1.69910 -1.41221 1.92367 -1.18763 0.13664 -2.97467 2.43624 -1.75207 0.31395 -1.01771 1.07716 -3.14000 -0.38132 1.73467 -2.46337 3.07155 -1.09565 0.98950 1.56133 -2.63965 -0.56444 -1.18705 0.89515 2.97036 2.35666 -1.82424 0.23770 -1.16705 0.93524 2.99718 -1.03865 3.09706 1.08151 -3.11075 0.03147 0.00009 -3.14087 3.11011 -0.03362 -0.00084 3.13862 0.00110 -3.13983 -3.14113 0.00113 0.00042 3.14018 -3.13905 0.00071 -0.00151 -3.14153 3.13941 -0.00060 0.00075 3.14076 -3.13901 0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 1.509916 0.241077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO 6.621941e-06 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 R43 R44 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 11 11 12 12 13 13 14 14 14 18 18 18 22 22 22 26 26 26 30 30 31 31 32 32 33 33 35 35 37 2 11 12 13 3 6 11 4 7 5 8 6 9 10 11 25 30 22 26 14 18 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 37 39 40 1.5912 3.1187 1.4516 1.4325 1.3509 1.3512 3.3519 1.3752 1.0181 1.3594 1.0852 1.3791 1.085 1.0132 2.8986 3.3479 2.4755 1.4466 1.4439 1.4423 1.4481 1.1102 1.1036 1.0987 1.1052 1.1063 1.0957 1.1066 1.1068 1.0984 1.0979 1.1083 1.1054 1.3896 1.3897 1.3985 1.0946 1.3985 1.0946 1.3958 1.0939 1.3958 1.0938 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 11 11 12 1 1 3 3 6 2 2 4 3 3 5 4 4 6 2 2 5 3 1 1 1 2 2 2 7 7 25 1 1 22 1 1 14 13 13 13 15 15 16 13 13 13 19 19 20 12 12 12 23 23 24 11 12 12 12 27 27 28 11 11 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 25 26 26 26 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 12 13 12 13 13 3 6 6 11 11 4 7 7 5 8 8 6 9 9 5 10 10 11 7 25 30 7 25 30 25 30 30 22 26 26 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 22 27 28 29 28 29 29 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 113.8155 119.6427 107.3986 96.8395 122.8778 132.2953 123.0494 104.6431 79.9225 135.1663 111.107 120.5933 126.098 106.7724 122.5391 130.6846 106.0938 130.9255 122.9806 111.3386 121.3106 127.3477 110.1926 58.9508 48.3516 166.4792 37.6952 47.6346 148.397 82.4219 112.484 144.3898 122.4962 121.9584 112.9154 123.1389 120.4302 112.2247 112.2898 110.3705 111.4812 106.9541 108.4545 107.0482 111.6291 110.494 111.0609 108.2085 108.6381 106.6343 111.3032 111.5317 111.2078 107.4417 108.9075 106.2364 107.1383 110.3294 112.9947 110.3117 108.2208 108.0156 106.7818 119.5056 119.5055 120.983 119.4547 120.4823 120.0629 119.4443 120.4863 120.0692 120.1246 119.9512 119.9241 120.1355 119.9422 119.9222 119.8578 120.0732 120.0689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 13 13 12 12 12 13 13 13 2 2 11 11 13 13 2 2 11 11 12 12 1 1 6 6 11 11 1 1 3 3 11 11 3 3 3 6 6 6 2 2 7 7 2 4 3 3 8 8 4 4 9 9 3 3 3 3 1 2 7 30 1 1 2 2 7 7 25 25 1 1 1 26 26 26 1 1 1 22 22 22 1 1 1 18 18 18 1 1 1 14 14 14 12 23 24 11 11 32 32 11 11 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 7 7 5 5 5 5 6 6 6 6 11 11 11 11 25 25 25 25 30 30 30 30 30 30 30 30 22 22 22 22 22 22 26 26 26 26 26 26 14 14 14 14 14 14 18 18 18 18 18 18 25 25 25 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 3 6 3 6 7 25 30 7 25 30 22 26 22 26 22 26 14 18 14 18 14 18 4 7 4 7 4 7 5 10 5 10 5 10 7 25 30 7 25 30 5 8 5 8 11 11 6 9 6 9 2 10 2 10 1 2 25 30 22 22 22 22 31 32 31 32 31 32 31 32 23 24 25 23 24 25 27 28 29 27 28 29 15 16 17 15 16 17 19 20 21 19 20 21 11 11 11 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 157.5276 -23.9493 -43.4217 135.1013 -146.8223 -37.5891 159.6458 85.5493 -165.2175 32.0174 -53.6112 146.0819 37.548 -122.759 148.1054 -12.2016 -1.545 153.5998 -88.6103 66.5346 155.5328 -49.3224 -179.0851 -14.9547 2.1944 166.3248 -132.0734 32.057 179.3591 -1.2353 -1.77 177.6356 88.5906 -92.0038 -15.2158 137.4461 9.3148 -115.901 36.7609 -91.3704 -1.8241 177.5341 -164.8874 14.4708 -40.082 121.5139 0.6573 -179.462 -178.6292 1.2515 0.7053 -178.6559 -179.1872 1.4516 46.7864 21.4266 1.4092 -144.9544 57.4361 95.6697 112.126 -129.3965 137.2863 -41.8401 73.1244 -106.002 89.0716 -90.0548 -20.3653 -199.4918 140.357 -99.6623 18.7301 -57.7265 62.2542 -179.3533 -22.2231 99.0728 -141.4865 175.75 -62.954 56.4867 88.8981 -151.8672 -33.0379 -68.0534 51.1813 170.0106 135.6512 -103.8807 14.2453 -66.6952 53.773 171.8989 -59.9926 176.9943 61.5432 -179.0775 1.0516 0.0357 -179.8351 179.0621 -1.0564 -0.0511 179.8304 0.0158 -179.8974 -180.1128 -0.026 0.0151 179.9218 -179.8669 0.0398 -0.0511 -179.9548 179.8621 -0.0415 0.0356 179.9392 -179.8712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0320683514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.88136999999983 AuxInfo=1/0/N:14,18,22,26,4,5,2,1,3,6,13,12;37,33,35,31,32,30;11/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)(4,5);/CRV:5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.2;/rA:40nBC3NC3C3NHHHHI0NNCHHHCHHHCHHHCHHHC2C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s14;s14;s14;s13;s18;s18;s18;s12;s22;s22;s22;s12;s26;s26;s26;;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/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;-1.0998,-.0111,-.2296;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;-3.6371,-.0799,.0056;-4.4388,-.2249,-1.1273;-4.2243,.0268,1.2663;-5.827,-.2625,-.9989;-3.9758,-.3092,-2.1212;-5.613,-.0119,1.3947;-3.5927,.1411,2.1594;-6.4143,-.1563,.2621;-6.459,-.3771,-1.8915;-6.0756,.072,2.3886;-7.5088,-.1864,.3632; 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4.981053 1.093844 2.492851 2.160555 4.310363 0.000000 9.408068 9.361526 8.745124 9.365742 10.338461 10.314223 7.906861 9.208816 11.143187 11.028419 6.350381 10.132385 9.493473 9.573289 8.641132 10.293849 10.071877 9.311652 10.208137 8.420606 9.321039 9.893725 10.889465 9.484499 9.283028 11.111933 11.470982 10.843051 12.017639 3.875062 3.412088 3.412128 2.161208 4.315856 2.161185 4.315822 1.092714 2.489032 2.488945 0.000000 C13H21BIN4(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 0 349.88136999999983 AuxInfo=1/0/N:14,18,22,26,4,5,2,1,3,6,13,12;37,33,35,31,32,30,11/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)(4,5)/CRV:5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nBC3NC3C3NHHHHINNCHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s14;s14;s14;s13;s18;s18;s18;s12;s22;s22;s22;s12;s26;s26;s26;s11;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:2.3745,-.4943,.1153;2.317,1.0731,.3837;1.5387,1.8298,1.1878;1.8496,3.1638,1.0653;2.8831,3.2467,.1862;3.1546,1.9532,-.2076;.6872,1.4471,1.5942;1.3108,3.94,1.599;3.4341,4.1048,-.1841;3.8794,1.6439,-.8445;-.6956,-.201,-.3482;2.9738,-.8492,-1.1583;2.2943,-1.4054,1.2178;2.194,-.9749,2.5907;1.1409,-.8306,2.9109;2.6343,-1.7308,3.2635;2.7403,-.0366,2.7591;1.7825,-2.7463,1.0255;2.4073,-3.4986,1.5405;.751,-2.827,1.4171;1.7346,-3.0005,-.0393;2.5145,-.2973,-2.4141;3.3626,-.0703,-3.0877;1.8467,-1.0009,-2.9471;1.9307,.6195,-2.2554;3.7591,-2.0494,-1.3254;4.1479,-2.3888,-.3563;3.186,-2.8821,-1.7798;4.6206,-1.8548,-1.9902;-3.1574,-.0468,-.1391;-3.8442,.9333,-.8453;-3.83,-.9299,.6969;-5.2328,1.0319,-.7114;-3.3065,1.623,-1.5037;-5.2185,-.8289,.8292;-3.2812,-1.7006,1.2472;-5.92,.1516,.1259;-5.7817,1.7993,-1.2648;-5.7562,-1.5207,1.4841;-7.0051,.2289,.2294; 0.4669642 0.1565630 0.1423267 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= 398 398 398 398 398 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 398 398 398 398 398 MxSgAt= 40 MxSgA2= 40. 1 0.7891 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12124 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 4.78D-14 1.00D-09 XBig12= 1.70D-01 1.67D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.78D-14 1.00D-09 XBig12= 2.21D-02 3.98D-02. 117 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 7.38D-04 6.90D-03. 117 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 1.30D-05 6.94D-04. 117 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 2.13D-07 6.29D-05. 117 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 2.41D-09 5.67D-06. 117 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 2.28D-11 3.97D-07. 71 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 1.87D-13 3.84D-08. 18 vectors produced by pass 8 Test12= 4.78D-14 1.00D-09 XBig12= 1.63D-15 3.31D-09. 1 vectors produced by pass 9 Test12= 4.78D-14 1.00D-09 XBig12= 2.85D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 909 with 123 vectors. 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-0.006392224 -0.000141463 0.000538560 0.002494298 0.000447768 0.003241208 0.001778868 -0.000334537 -0.003594029 0.004543387 0.000103025 -0.000403081 0.017272637 0.003114162 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7844 0.7822 0.7803 0.7799 0.7791 0.7793 0.7800 0.7796 0.7791 0.7788 0.7791 0.7793 0.7795 0.7791 0.7787 0.7791 0.7794 0.7792 0.7775 0.7786 0.7789 0.7787 0.7788 0.7792 0.7789 0.7791 0.7784 0.7787 0.7787 0.7793 0.7792 0.7791 0.7790 0.7764 0.7785 0.7790 0.7793 0.7791 0.7789 0.7763 0.7780 0.7788 0.7789 0.7797 0.7792 0.7790 0.7792 0.7794 0.7785 0.7792 0.7787 0.7792 0.7794 0.7789 0.7770 0.7782 0.7792 0.7790 0.7795 0.7780 0.7796 0.7793 0.7796 0.7790 0.7794 0.7791 0.7790 0.7791 open 1 1 1 -1048.88202612043 -1048.88202912125 -0.000003000827 -1048.88202938501 -0.000000263754 -1048.88202939432 -0.000000009316 -1048.88202939610 -0.000000001780 -1048.88202939630 -0.000000000198 -1048.88202939632 -0.000000000023 -1048.88202939635 -0.000000000030 -1048.88202939635 0.000000000000 -1048.88202939634 0.000000000011 -1048.88202939636 -0.000000000018 -1048.88202940 11 0.7791 8.561273289862e+02 -5.644326593797e+03 2.103259605092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145392958 LenY= 3145230108 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. 0.7791 (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 B C N C C N H H H H I N N C H H H C H H H C H H H C H H H C C C C H C H C H H H 11 13 14 13 13 14 1 1 1 1 127 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00088 0.01443 0.01823 -0.00257 0.00037 0.01955 -0.00081 -0.00007 -0.00020 -0.00097 0.00029 0.01857 0.01556 -0.00228 0.00065 0.00058 0.00004 0.00550 -0.00005 0.00077 0.00009 0.00947 -0.00016 0.00027 0.00023 -0.00235 -0.00002 0.00080 0.00106 0.49423 -0.00819 -0.00818 0.03020 0.00470 0.03018 0.00471 -0.00631 0.00107 0.00106 0.00048 1.26828 16.21686 5.88928 -2.88631 0.41532 6.31666 -3.61173 -0.33003 -0.91002 -4.35491 0.26272 6.00031 5.02755 -2.56392 2.89891 2.60449 0.16752 6.18115 -0.23127 3.43179 0.41607 10.64534 -0.71892 1.22630 1.02643 -2.64288 -0.07565 3.58169 4.73738 555.61451 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0.8986 -0.3819 0.8177 0.4307 0.8854 0.4573 -0.0833 -0.0543 -0.0517 0.106 -2.094 -1.993 4.087 -0.747 -0.711 1.458 -0.698 -0.665 1.363 12 N 14 0.0416 0.5662 0.8232 0.2069 0.8012 -0.5615 0.9775 -0.1937 0.0839 -0.0542 -0.0534 0.1076 -2.09 -2.061 4.152 -0.746 -0.735 1.481 -0.697 -0.688 1.385 13 N 14 0.8496 0.5019 0.1618 -0.527 0.8193 0.2257 -0.0193 -0.277 0.9607 -0.0017 -0.0013 0.003 -0.228 -0.174 0.402 -0.081 -0.062 0.143 -0.076 -0.058 0.134 14 C 13 0.0851 0.969 0.232 0.9963 -0.0862 -0.0052 -0.0149 -0.2316 0.9727 -0.0017 -8.0E-4 0.0025 -0.885 -0.432 1.316 -0.316 -0.154 0.47 -0.295 -0.144 0.439 15 H 1 0.1862 0.9442 0.2715 0.9441 -0.0955 -0.3155 0.272 -0.3151 0.9092 -0.0015 -0.001 0.0025 -0.781 -0.552 1.333 -0.279 -0.197 0.476 -0.26 -0.184 0.445 16 H 1 0.939 0.2014 -0.2788 -0.169 0.9762 0.136 0.2996 -0.0805 0.9507 -0.002 -0.0013 0.0034 -1.082 -0.707 1.788 -0.386 -0.252 0.638 -0.361 -0.236 0.597 17 H 1 -0.5501 0.2282 0.8034 0.8317 0.0624 0.5517 0.0758 0.9716 -0.2241 -0.0037 -0.0025 0.0061 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0.76594 0.77037 0.77314 0.77874 0.78457 0.78988 0.79294 0.79849 0.80225 0.80616 0.81803 0.81807 0.82617 0.83536 0.84757 0.85306 0.85772 0.85912 0.86733 0.87166 0.87833 0.90451 0.90834 0.93358 0.94062 0.94316 0.96559 0.97125 0.98263 0.99904 1.00758 1.02740 1.03918 1.04086 1.05550 1.07577 1.07996 1.10691 1.13639 1.15978 1.17868 1.19474 1.20356 1.20791 1.22642 1.24034 1.24988 1.26334 1.26594 1.28573 1.30214 1.32446 1.33546 1.35361 1.35838 1.36199 1.36802 1.37384 1.38436 1.38883 1.39251 1.41759 1.42323 1.44584 1.48287 1.52482 1.54940 1.55650 1.57234 1.58389 1.59962 1.61447 1.62865 1.63198 1.64105 1.64737 1.65617 1.66332 1.67326 1.71024 1.74913 1.76875 1.77675 1.78147 1.78761 1.79271 1.82449 1.83158 1.85689 1.85819 1.86514 1.86687 1.87122 1.87377 1.87491 1.87597 1.89069 1.89355 1.89700 1.90217 1.90826 1.90968 1.92430 1.93131 1.93467 1.94571 1.95407 1.95520 1.96684 1.96730 1.97405 1.98846 1.99065 1.99142 2.00100 2.02407 2.04806 2.05365 2.06251 2.07189 2.07537 2.08487 2.09536 2.09924 2.10278 2.12588 2.13408 2.14541 2.14637 2.20170 2.20309 2.22244 2.25515 2.26490 2.26749 2.28803 2.28958 2.30613 2.30930 2.34388 2.34694 2.38075 2.38907 2.40202 2.40407 2.41706 2.42170 2.42890 2.43912 2.44679 2.45222 2.46491 2.47136 2.48135 2.50913 2.52981 2.53895 2.55273 2.57018 2.64498 2.66783 2.70283 2.71044 2.71918 2.72195 2.73478 2.73774 2.75057 2.75870 2.77276 2.77458 2.77812 2.80410 2.80880 2.83695 2.83810 2.84011 2.88859 2.92220 2.92639 2.94756 2.96454 2.96942 2.98383 2.98573 2.98790 2.99698 3.00506 3.01383 3.08258 3.09211 3.10377 3.12034 3.12265 3.14046 3.17705 3.20869 3.22049 3.22763 3.26696 3.32052 3.35073 3.43343 3.59154 3.68343 3.71576 18.99370 19.06888 19.56792 56.69839 2-A. 3.23690572e+00 1.75581483e+00 6.42877112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2274 4.4628 1.6340 9.5014 -128.5540 -117.2964 -131.4370 10.0324 -5.1050 -0.6587 -2.7915 8.4661 -5.6746 10.0324 -5.1050 -0.6587 62.1641 45.4808 -9.4779 45.0597 37.6796 -23.7018 14.0584 1.3933 6.0041 8.0016 -7483.1416 -1802.3040 -1214.5707 132.4825 -124.9765 144.8377 33.2454 6.2131 4.4368 -1501.0596 -1507.3352 -515.4110 -109.9567 -9.8011 -0.3258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1048.8820294 0.77911 0. 0.750324 8.52E-9 9.028E-7 -2.8037323,5.7497659,-2.9460336,6.1820301,-5.3420707,-3.0962567 C01 [X(C13H21B1I1N4)] 3.2194919 1.8982022 0.073729 0.000000591 -0.000001161 -0.000000469 0.000000222 -0.000000413 0.000000468 0.000001446 0.000002658 -0.000001949 0.000000156 0.000000355 -0.000000371 0.000000215 0.000000086 -0.000000449 -0.000000105 -0.000000766 0.000000589 -0.000002573 -0.000003038 -0.000001083 0.000000041 0.000000127 -0.000001292 0.000000444 -0.000000568 -0.000000752 0.000000430 -0.000000547 0.000000372 0.000001709 0.000000068 0.000000010 -0.000000129 -0.000000455 0.000001078 -0.000000634 0.000000955 0.000000181 -0.000000754 0.000000946 0.000000465 -0.000000598 0.000000839 -0.000000060 -0.000000696 0.000001014 0.000000781 -0.000000340 0.000000620 0.000000459 -0.000000383 0.000000222 0.000001195 -0.000000488 0.000000598 0.000001413 -0.000000502 0.000000641 0.000000833 -0.000000282 0.000000099 0.000001120 0.000000666 -0.000001622 0.000001080 0.000000628 -0.000001100 0.000000667 0.000000598 -0.000001192 0.000000995 -0.000000156 -0.000000044 0.000000742 0.000000301 -0.000000485 0.000001609 -0.000000144 -0.000000275 0.000001650 0.000000249 -0.000000516 0.000001480 0.000000355 -0.000000859 0.000001533 0.000000291 0.000000412 -0.000000038 -0.000000204 0.000000302 -0.000001639 -0.000000175 0.000000647 -0.000001143 0.000000392 -0.000000150 -0.000001209 0.000000419 -0.000000369 -0.000001214 -0.000000136 0.000000445 -0.000000737 -0.000000280 0.000000712 -0.000000188 -0.000000327 0.000000554 -0.000001533 0.000000244 -0.000000141 -0.000001975 -0.000000444 0.000000928 -0.000000953 -0.000000049 0.000000474 -0.000001664 349.88136999999983 AuxInfo=1/0/N:14,18,22,26,4,5,2,1,3,6,13,12;37,33,35,31,32,30,11/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)(4,5)/CRV:5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nBC3NC3C3NHHHHINNCHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s14;s14;s14;s13;s18;s18;s18;s12;s22;s22;s22;s12;s26;s26;s26;s11;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:1.9581,-.5455,.1056;1.8748,1.0417,.027;1.1172,1.946,.6851;1.3888,3.2245,.2576;2.3768,3.126,-.6709;2.6612,1.7815,-.7854;.2958,1.6505,1.2092;.8571,4.0917,.6355;2.8883,3.8892,-1.2482;3.3622,1.3496,-1.376;-1.1369,-.4032,-.2507;2.5045,-1.1636,-1.0887;1.9531,-1.1927,1.3835;1.9078,-.4723,2.6321;.8679,-.2755,2.9672;2.3982,-1.0557,3.4303;2.4382,.4874,2.5623;1.4661,-2.55,1.5164;2.1331,-3.162,2.1504;.4567,-2.5567,1.9692;1.3737,-3.0328,.5371;1.9723,-.9077,-2.4093;2.7815,-.8228,-3.1594;1.2975,-1.7204,-2.7398;1.3744,.0135,-2.425;3.3104,-2.3603,-1.0295;3.7533,-2.473,-.0312;2.737,-3.2803,-1.2602;4.1342,-2.305,-1.7646;-3.589,-.2404,.0472;-4.3327,.5509,-.8199;-4.1989,-.9271,1.0901;-5.7153,.6576,-.6388;-3.8442,1.0862,-1.6403;-5.5816,-.8185,1.2691;-3.6056,-1.5504,1.7666;-6.3399,-.0263,.4055;-6.3089,1.2769,-1.3175;-6.0702,-1.3565,2.0865;-7.4203,.0571,.5458; Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 114 C1[X(C13H21BIN4)] 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 0 349.88136999999983 AuxInfo=1/0/N:14,18,22,26,4,5,2,1,3,6,13,12;37,33,35,31,32,30,11/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)(4,5)/CRV:5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nBC3NC3C3NHHHHINNCHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s14;s14;s14;s13;s18;s18;s18;s12;s22;s22;s22;s12;s26;s26;s26;s11;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:1.9581,-.5455,.1056;1.8748,1.0417,.027;1.1172,1.946,.6851;1.3888,3.2245,.2576;2.3768,3.126,-.6709;2.6612,1.7815,-.7854;.2958,1.6505,1.2092;.8571,4.0917,.6355;2.8883,3.8892,-1.2482;3.3622,1.3496,-1.376;-1.1369,-.4032,-.2507;2.5045,-1.1636,-1.0887;1.9531,-1.1927,1.3835;1.9078,-.4723,2.6321;.8679,-.2755,2.9672;2.3982,-1.0557,3.4303;2.4382,.4874,2.5623;1.4661,-2.55,1.5164;2.1331,-3.162,2.1504;.4567,-2.5567,1.9692;1.3737,-3.0328,.5371;1.9723,-.9077,-2.4093;2.7815,-.8228,-3.1594;1.2975,-1.7204,-2.7398;1.3744,.0135,-2.425;3.3104,-2.3603,-1.0295;3.7533,-2.473,-.0312;2.737,-3.2803,-1.2602;4.1342,-2.305,-1.7646;-3.589,-.2404,.0472;-4.3327,.5509,-.8199;-4.1989,-.9271,1.0901;-5.7153,.6576,-.6388;-3.8442,1.0862,-1.6403;-5.5816,-.8185,1.2691;-3.6056,-1.5504,1.7666;-6.3399,-.0263,.4055;-6.3089,1.2769,-1.3175;-6.0702,-1.3565,2.0865;-7.4203,.0571,.5458; 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 11 12 14 12 12 14 1 1 1 1 127 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 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 126.9004000 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 5 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 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 5830.0000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 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_PhI_TS_1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 11 11 12 12 13 13 14 14 14 18 18 18 22 22 22 26 26 26 30 30 31 31 32 32 33 33 35 35 37 2 11 12 13 3 6 11 4 7 5 8 6 9 10 11 25 30 22 26 14 18 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 37 39 40 1.5912 3.1187 1.4516 1.4325 1.3509 1.3512 3.3519 1.3752 1.0181 1.3594 1.0852 1.3791 1.085 1.0132 2.8986 3.3479 2.4755 1.4466 1.4439 1.4423 1.4481 1.1102 1.1036 1.0987 1.1052 1.1063 1.0957 1.1066 1.1068 1.0984 1.0979 1.1083 1.1054 1.3896 1.3897 1.3985 1.0946 1.3985 1.0946 1.3958 1.0939 1.3958 1.0938 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 11 11 12 1 1 3 3 6 2 2 4 3 3 5 4 4 6 2 2 5 3 1 1 1 2 2 2 7 7 25 1 1 22 1 1 14 13 13 13 15 15 16 13 13 13 19 19 20 12 12 12 23 23 24 11 12 12 12 27 27 28 11 11 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 25 26 26 26 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 12 13 12 13 13 3 6 6 11 11 4 7 7 5 8 8 6 9 9 5 10 10 11 7 25 30 7 25 30 25 30 30 22 26 26 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 22 27 28 29 28 29 29 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 113.8155 119.6427 107.3986 96.8395 122.8778 132.2953 123.0494 104.6431 79.9225 135.1663 111.107 120.5933 126.098 106.7724 122.5391 130.6846 106.0938 130.9255 122.9806 111.3386 121.3106 127.3477 110.1926 58.9508 48.3516 166.4792 37.6952 47.6346 148.397 82.4219 112.484 144.3898 122.4962 121.9584 112.9154 123.1389 120.4302 112.2247 112.2898 110.3705 111.4812 106.9541 108.4545 107.0482 111.6291 110.494 111.0609 108.2085 108.6381 106.6343 111.3032 111.5317 111.2078 107.4417 108.9075 106.2364 107.1383 110.3294 112.9947 110.3117 108.2208 108.0156 106.7818 119.5056 119.5055 120.983 119.4547 120.4823 120.0629 119.4443 120.4863 120.0692 120.1246 119.9512 119.9241 120.1355 119.9422 119.9222 119.8578 120.0732 120.0689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 12 12 13 13 12 12 12 13 13 13 2 2 11 11 13 13 2 2 11 11 12 12 1 1 6 6 11 11 1 1 3 3 11 11 3 3 3 6 6 6 2 2 7 7 2 4 3 3 8 8 4 4 9 9 3 3 3 3 1 2 7 30 1 1 2 2 7 7 25 25 1 1 1 26 26 26 1 1 1 22 22 22 1 1 1 18 18 18 1 1 1 14 14 14 12 23 24 11 11 32 32 11 11 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 39 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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 7 7 5 5 5 5 6 6 6 6 11 11 11 11 25 25 25 25 30 30 30 30 30 30 30 30 22 22 22 22 22 22 26 26 26 26 26 26 14 14 14 14 14 14 18 18 18 18 18 18 25 25 25 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 37 3 6 3 6 7 25 30 7 25 30 22 26 22 26 22 26 14 18 14 18 14 18 4 7 4 7 4 7 5 10 5 10 5 10 7 25 30 7 25 30 5 8 5 8 11 11 6 9 6 9 2 10 2 10 1 2 25 30 22 22 22 22 31 32 31 32 31 32 31 32 23 24 25 23 24 25 27 28 29 27 28 29 15 16 17 15 16 17 19 20 21 19 20 21 11 11 11 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 40 157.5276 -23.9493 -43.4217 135.1013 -146.8223 -37.5891 159.6458 85.5493 -165.2175 32.0174 -53.6112 146.0819 37.548 -122.759 148.1054 -12.2016 -1.545 153.5998 -88.6103 66.5346 155.5328 -49.3224 -179.0851 -14.9547 2.1944 166.3248 -132.0734 32.057 179.3591 -1.2353 -1.77 177.6356 88.5906 -92.0038 -15.2158 137.4461 9.3148 -115.901 36.7609 -91.3704 -1.8241 177.5341 -164.8874 14.4708 -40.082 121.5139 0.6573 -179.462 -178.6292 1.2515 0.7053 -178.6559 -179.1872 1.4516 46.7864 21.4266 1.4092 -144.9544 57.4361 95.6697 112.126 -129.3965 137.2863 -41.8401 73.1244 -106.002 89.0716 -90.0548 -20.3653 160.5082 140.357 -99.6623 18.7301 -57.7265 62.2542 -179.3533 -22.2231 99.0728 -141.4865 175.75 -62.954 56.4867 88.8981 -151.8672 -33.0379 -68.0534 51.1813 170.0106 135.6512 -103.8807 14.2453 -66.6952 53.773 171.8989 -59.9926 176.9943 61.5432 -179.0775 1.0516 0.0357 -179.8351 179.0621 -1.0564 -0.0511 179.8304 0.0158 -179.8974 179.8872 -0.026 0.0151 179.9218 -179.8669 0.0398 -0.0511 -179.9548 179.8621 -0.0415 0.0356 179.9392 -179.8712 0.0325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05001 -0.00022 0.00009 0.00052 0.00099 0.00169 0.00220 0.00257 0.00342 0.00388 0.00467 0.00502 0.00651 0.00672 0.00722 0.00748 0.00832 0.00891 0.00983 0.01245 0.01679 0.01711 0.01811 0.01869 0.01990 0.02423 0.02476 0.02637 0.02683 0.02953 0.03063 0.03108 0.03627 0.04100 0.04220 0.04623 0.05104 0.05949 0.05986 0.06125 0.06164 0.06249 0.06317 0.06349 0.06722 0.08353 0.09570 0.09701 0.10312 0.10655 0.10764 0.10858 0.11112 0.11377 0.11514 0.12138 0.12317 0.12461 0.12594 0.12932 0.13266 0.14742 0.16416 0.16566 0.16738 0.17316 0.17430 0.17750 0.17875 0.18810 0.19051 0.19421 0.19895 0.22770 0.23231 0.24056 0.28510 0.30928 0.31562 0.31714 0.32151 0.32403 0.32646 0.32748 0.32885 0.33195 0.33344 0.33977 0.34918 0.35244 0.35570 0.35601 0.35877 0.35955 0.36007 0.36335 0.36947 0.37339 0.38505 0.38576 0.39247 0.39425 0.39723 0.40526 0.42193 0.42658 0.42709 0.43988 0.45785 0.48240 0.48378 0.49088 0.52375 0.56159 R17 R1 R15 R5 R6 1 -0.94084 -0.11980 0.11946 0.08411 0.07684 R7 D4 D2 D3 R4 Angle between quadratic step and forces= 63.95 degrees. 1 2 3 0.00147024 0.00000206 0.00000000 0.00000138 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.00702 5.89351 2.74319 2.70708 2.55276 2.55341 6.33420 2.59879 1.92399 2.56881 2.05068 2.60604 2.05035 1.91469 5.47748 6.32654 4.67795 2.73363 2.72866 2.72548 2.73651 2.09791 2.08555 2.07627 2.08856 2.09055 2.07066 2.09119 2.09158 2.07563 2.07482 2.09439 2.08894 2.62598 2.62607 2.64279 2.06856 2.64270 2.06842 2.63766 2.06710 2.63770 2.06707 2.06493 1.98646 2.08816 1.87446 1.69017 2.14462 2.30899 2.14762 1.82637 1.39491 2.35910 1.93918 2.10475 2.20082 1.86353 2.13871 2.28088 1.85169 2.28508 2.14642 1.94323 2.11727 2.22264 1.92322 1.02889 0.84389 2.90561 0.65791 0.83138 2.59002 1.43853 1.96322 2.52008 2.13796 2.12858 1.97075 2.14918 2.10190 1.95869 1.95983 1.92633 1.94571 1.86670 1.89289 1.86834 1.94829 1.92848 1.93838 1.88859 1.89609 1.86112 1.94261 1.94659 1.94094 1.87521 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-0.00153 -0.00243 -0.00216 0.00082 0.00110 -0.00065 -0.00038 0.00098 0.00126 -0.00015 -0.00014 -0.00014 -0.00008 -0.00007 -0.00007 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00005 0.00022 0.00025 0.00027 0.00004 0.00007 0.00009 -0.00020 -0.00021 -0.00020 -0.00005 -0.00006 -0.00005 0.00010 0.00009 0.00009 0.00028 0.00026 -0.00000 -0.00002 -0.00028 -0.00025 -0.00000 0.00003 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 3.00695 5.89427 2.74316 2.70709 2.55281 2.55346 6.33439 2.59879 1.92410 2.56882 2.05068 2.60606 2.05035 1.91468 5.47242 6.32804 4.67684 2.73361 2.72865 2.72549 2.73649 2.09790 2.08555 2.07627 2.08857 2.09056 2.07066 2.09119 2.09159 2.07564 2.07482 2.09439 2.08894 2.62599 2.62608 2.64279 2.06856 2.64270 2.06842 2.63765 2.06710 2.63770 2.06706 2.06493 1.98654 2.08812 1.87472 1.68986 2.14465 2.30885 2.14773 1.82639 1.39406 2.35993 1.93915 2.10444 2.20091 1.86356 2.13871 2.28085 1.85170 2.28508 2.14641 1.94319 2.11732 2.22262 1.92508 1.02912 0.84366 2.90460 0.65796 0.83117 2.58915 1.43823 1.96202 2.52104 2.13788 2.12863 1.97078 2.14916 2.10198 1.95870 1.95983 1.92633 1.94570 1.86673 1.89285 1.86837 1.94831 1.92849 1.93838 1.88857 1.89608 1.86113 1.94264 1.94659 1.94091 1.87520 1.90079 1.85420 1.87000 1.92561 1.97213 1.92531 1.88880 1.88523 1.86369 2.08583 2.08574 2.11152 2.08490 2.10281 2.09548 2.08472 2.10287 2.09559 2.09657 2.09354 2.09307 2.09676 2.09338 2.09304 2.09191 2.09568 2.09560 2.74850 -0.41887 -0.75850 2.35731 -2.56209 -0.65615 2.78847 1.49358 -2.88367 0.56095 -0.93542 2.54982 0.65557 -2.14238 2.58498 -0.21297 -0.02726 2.68070 -1.54647 1.16149 2.71452 -0.86069 -3.12564 -0.26191 0.03829 2.90202 -2.30582 0.55790 3.13045 -0.02153 -0.03086 3.10035 1.54526 -1.60673 -0.26517 2.39857 0.16081 -2.02166 0.64208 -1.59568 -0.03186 3.09852 -2.87683 0.25356 -0.69867 2.12065 0.01152 -3.13215 -3.11761 0.02190 0.01226 -3.11817 -3.12746 0.02530 0.81578 0.37359 0.02377 -2.53124 1.00245 1.66984 1.95749 -2.25992 2.39367 -0.73241 1.27708 -1.84899 1.55394 -1.57213 -0.35446 2.80266 2.44954 -1.73958 0.32676 -1.00760 1.08647 -3.13038 -0.38787 1.72913 -2.46942 3.06737 -1.09881 0.98583 1.55178 -2.65034 -0.57635 -1.18772 0.89335 2.96734 2.36736 -1.81327 0.24843 -1.16410 0.93845 3.00015 -1.04697 3.08922 1.07422 -3.12522 0.01862 0.00062 -3.13873 3.12494 -0.01869 -0.00089 3.13866 0.00028 -3.13980 3.13965 -0.00044 0.00026 3.14024 -3.13930 0.00068 -0.00090 -3.14082 3.13919 -0.00073 0.00063 3.14055 -3.13935 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.006510 0.001471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.777788e-08 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 R43 R44 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 11 11 12 12 13 13 14 14 14 18 18 18 22 22 22 26 26 26 30 30 31 31 32 32 33 33 35 35 37 2 11 12 13 3 6 11 4 7 5 8 6 9 10 11 25 30 22 26 14 18 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 37 39 40 1.5912 3.1187 1.4516 1.4325 1.3509 1.3512 3.3519 1.3752 1.0181 1.3594 1.0852 1.3791 1.085 1.0132 2.8986 3.3479 2.4755 1.4466 1.4439 1.4423 1.4481 1.1102 1.1036 1.0987 1.1052 1.1063 1.0957 1.1066 1.1068 1.0984 1.0979 1.1083 1.1054 1.3896 1.3897 1.3985 1.0946 1.3985 1.0946 1.3958 1.0939 1.3958 1.0938 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 11 11 12 1 1 3 3 6 2 2 4 3 3 5 4 4 6 2 2 5 3 1 1 1 2 2 2 7 7 25 1 1 22 1 1 14 13 13 13 15 15 16 13 13 13 19 19 20 12 12 12 23 23 24 11 12 12 12 27 27 28 11 11 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 25 26 26 26 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 12 13 12 13 13 3 6 6 11 11 4 7 7 5 8 8 6 9 9 5 10 10 11 7 25 30 7 25 30 25 30 30 22 26 26 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 22 27 28 29 28 29 29 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 113.8155 119.6427 107.3986 96.8395 122.8778 132.2953 123.0494 104.6431 79.9225 135.1663 111.107 120.5933 126.098 106.7724 122.5391 130.6846 106.0938 130.9255 122.9806 111.3386 121.3106 127.3477 110.1926 58.9508 48.3516 166.4792 37.6952 47.6346 148.397 82.4219 112.484 144.3898 122.4962 121.9584 112.9154 123.1389 120.4302 112.2247 112.2898 110.3705 111.4812 106.9541 108.4545 107.0482 111.6291 110.494 111.0609 108.2085 108.6381 106.6343 111.3032 111.5317 111.2078 107.4417 108.9075 106.2364 107.1383 110.3294 112.9947 110.3117 108.2208 108.0156 106.7818 119.5056 119.5055 120.983 119.4547 120.4823 120.0629 119.4443 120.4863 120.0692 120.1246 119.9512 119.9241 120.1355 119.9422 119.9222 119.8578 120.0732 120.0689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 13 13 12 12 12 13 13 13 2 2 11 11 13 13 2 2 11 11 12 12 1 1 6 6 11 11 1 1 3 3 11 11 3 3 3 6 6 6 2 2 7 7 2 4 3 3 8 8 4 4 9 9 3 3 3 3 1 2 7 30 1 1 2 2 7 7 25 25 1 1 1 26 26 26 1 1 1 22 22 22 1 1 1 18 18 18 1 1 1 14 14 14 12 23 24 11 11 32 32 11 11 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 7 7 5 5 5 5 6 6 6 6 11 11 11 11 25 25 25 25 30 30 30 30 30 30 30 30 22 22 22 22 22 22 26 26 26 26 26 26 14 14 14 14 14 14 18 18 18 18 18 18 25 25 25 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 3 6 3 6 7 25 30 7 25 30 22 26 22 26 22 26 14 18 14 18 14 18 4 7 4 7 4 7 5 10 5 10 5 10 7 25 30 7 25 30 5 8 5 8 11 11 6 9 6 9 2 10 2 10 1 2 25 30 22 22 22 22 31 32 31 32 31 32 31 32 23 24 25 23 24 25 27 28 29 27 28 29 15 16 17 15 16 17 19 20 21 19 20 21 11 11 11 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 157.5276 -23.9493 -43.4217 135.1013 -146.8223 -37.5891 159.6458 85.5493 -165.2175 32.0174 -53.6112 146.0819 37.548 -122.759 148.1054 -12.2016 -1.545 153.5998 -88.6103 66.5346 155.5328 -49.3224 -179.0851 -14.9547 2.1944 166.3248 -132.0734 32.057 179.3591 -1.2353 -1.77 177.6356 88.5906 -92.0038 -15.2158 137.4461 9.3148 -115.901 36.7609 -91.3704 -1.8241 177.5341 -164.8874 14.4708 -40.082 121.5139 0.6573 -179.462 -178.6292 1.2515 0.7053 -178.6559 -179.1872 1.4516 46.7864 21.4266 1.4092 -144.9544 57.4361 95.6697 112.126 -129.3965 137.2863 -41.8401 73.1244 -106.002 89.0716 -90.0548 -20.3653 160.5082 140.357 -99.6623 18.7301 -57.7265 62.2542 -179.3533 -22.2231 99.0728 -141.4865 175.75 -62.954 56.4867 88.8981 -151.8672 -33.0379 -68.0534 51.1813 170.0106 135.6512 -103.8807 14.2453 -66.6952 53.773 171.8989 -59.9926 176.9943 61.5432 -179.0775 1.0516 0.0357 -179.8351 179.0621 -1.0564 -0.0511 179.8304 0.0158 -179.8974 179.8872 -0.026 0.0151 179.9218 -179.8669 0.0398 -0.0511 -179.9548 179.8621 -0.0415 0.0356 179.9392 -179.8712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 403 A 383 A 383 664 403 79 78 1636.0896559786 40 40 40 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 -0.0320256560 0.000000 1.591249 0.000000 2.692585 1.350865 0.000000 3.815704 2.248121 1.375219 0.000000 3.776003 2.254699 2.194994 1.359357 0.000000 2.589018 1.351209 2.138566 2.188376 1.379058 0.000000 2.966995 2.064309 1.018129 2.139547 3.168976 3.096857 0.000000 4.795407 3.272398 2.161996 1.085174 2.224573 3.257425 2.569724 0.000000 4.729057 3.280468 3.263502 2.226527 1.084999 2.169801 4.215571 2.777595 0.000000 2.785277 2.067677 3.105393 3.174520 2.150281 1.013209 4.021908 4.223776 2.586557 0.000000 3.118711 3.351913 3.387557 4.449504 4.997900 4.414160 2.898560 4.996566 5.968415 4.957883 0.000000 1.451632 2.550443 3.839382 4.723667 4.311886 2.964855 4.251831 5.771093 5.069877 2.671041 3.813271 0.000000 1.432524 2.615155 3.322345 4.593278 4.801259 3.748588 3.295605 5.448473 5.798833 4.007971 3.583653 2.533194 0.000000 2.528077 3.013290 3.203687 4.424226 4.906882 4.162530 3.021484 5.091149 5.919480 4.636710 4.193552 3.831307 1.442262 0.000000 3.074144 3.375506 3.194544 4.456867 5.204164 4.640018 2.669747 4.950677 6.260702 5.265532 3.793505 4.463006 2.127720 1.110166 0.000000 3.392314 4.031831 4.264604 5.422636 5.857211 5.088344 4.083734 6.056482 6.824967 5.460309 5.145178 4.521604 2.099102 1.103625 1.779048 0.000000 2.707935 2.655699 2.719599 3.728886 4.173684 3.596095 2.788101 4.382114 5.127825 4.136098 4.635508 4.007598 2.108997 1.098715 1.792170 1.770920 0.000000 2.500094 3.909646 4.585422 5.910587 6.150678 5.048599 4.371237 6.727426 7.150404 5.212261 3.808750 3.128414 1.448097 2.399384 2.763351 2.601000 3.356347 0.000000 3.325350 4.716601 5.410187 6.702520 6.896243 5.773720 5.236549 7.519214 7.863807 5.856632 4.906036 3.824025 2.120931 2.741811 3.255750 2.478947 3.685256 1.105220 0.000000 3.126057 4.327988 4.728529 6.100872 6.553661 5.591753 4.278310 6.792629 7.603513 5.906866 3.479265 3.935139 2.107741 2.624867 2.523665 2.856085 3.680306 1.106274 1.791498 0.000000 2.591244 4.136728 4.987538 6.263532 6.355844 5.155977 4.852468 7.143841 7.307176 5.178736 3.719980 2.723210 2.106672 3.351257 3.710010 3.650988 4.198448 1.095745 1.787803 1.765930 0.000000 2.540891 3.121687 4.295354 4.952548 4.411011 3.216099 4.737960 5.958913 5.019688 2.845152 3.818614 1.446575 3.803570 5.060594 5.525088 5.856990 5.184645 4.285334 5.089011 4.918094 3.681758 0.000000 3.378606 3.801467 5.021567 5.476840 4.685085 3.525977 5.601780 6.500538 5.085958 2.870041 4.898057 2.116677 4.632600 5.867495 6.441801 6.604923 5.879836 5.155180 5.838257 5.891807 4.530956 1.106612 0.000000 3.148520 3.951858 5.020429 5.783111 5.378976 4.235840 5.287771 6.735501 6.018517 3.943052 3.722552 2.119641 4.208351 5.548688 5.902773 6.302692 5.855628 4.339541 5.166262 4.856074 3.530737 1.106818 1.784343 0.000000 2.656545 2.705517 3.670639 4.184143 3.710807 2.733136 4.129206 5.125061 4.324092 2.614774 3.347862 2.109164 4.036723 5.108354 5.423710 6.039578 5.121540 4.702587 5.620817 5.172759 4.248973 1.098378 1.794089 1.763889 0.000000 2.532021 3.840666 5.127788 6.044764 5.576768 4.199481 5.494190 7.100662 6.267546 3.726422 4.920978 1.443944 3.004744 4.352002 5.127064 4.735473 4.666061 3.149510 3.484341 4.144258 2.580242 2.409184 2.679484 2.717768 3.366092 0.000000 2.637557 3.985566 5.195074 6.175355 5.801100 4.456682 5.522248 7.206030 6.535009 4.071068 5.314706 2.095716 2.623153 3.808124 4.705834 3.978322 4.149686 2.762643 2.803354 3.856911 2.509745 3.358118 3.667774 3.732763 4.191893 1.097945 0.000000 3.154584 4.591234 5.807025 6.814195 6.443458 5.084562 6.030716 7.840511 7.171072 4.673351 4.929939 2.136265 3.458538 4.870576 5.513018 5.202344 5.375552 3.139717 3.465602 4.018998 2.269381 2.744872 3.106124 2.587435 3.750026 1.108302 1.787397 0.000000 3.365852 4.417512 5.759642 6.496216 5.812074 4.452807 6.262724 7.577381 6.339258 3.755383 5.804582 2.101204 3.988102 5.258034 6.097370 5.617999 5.421856 4.236021 4.479508 5.246776 3.667155 2.653529 2.443655 3.055990 3.664370 1.105418 1.782740 1.777004 0.000000 5.555797 5.612244 5.228347 6.068648 6.887665 6.621661 4.474103 6.235448 7.790142 7.271331 2.475465 6.266922 5.779996 6.078735 5.328426 6.925139 6.571385 5.748614 6.760347 5.042607 5.715395 6.116241 7.155774 5.816886 5.550817 7.297672 7.674616 7.139275 8.197114 0.000000 6.452336 6.284185 5.823459 6.406613 7.188289 7.101418 5.171973 6.448966 7.966783 7.756162 3.383389 7.054086 6.885290 7.204678 6.486254 8.121010 7.568916 6.978487 8.025908 6.354158 6.873641 6.663908 7.613994 6.367474 5.952833 8.181504 8.668846 8.053164 8.985349 1.389606 0.000000 6.246855 6.472706 6.056358 7.010811 7.922709 7.610181 5.182736 7.138484 8.882105 8.272498 3.383424 7.052603 6.164751 6.314817 5.442503 7.001105 6.944033 5.908221 6.798052 5.010338 5.982723 7.094362 8.172803 6.745949 6.655964 7.933274 8.178241 7.692079 8.915576 1.389655 2.418742 0.000000 7.802741 7.628941 7.077874 7.606677 8.460361 8.452865 6.366697 7.524215 9.210665 9.133627 4.715677 8.431238 8.143642 8.371852 7.563928 9.237032 8.761062 8.155086 9.163347 7.431548 8.078072 8.042718 8.985638 7.697361 7.339587 9.524964 9.991186 9.345349 10.346818 2.407919 1.398506 2.792797 0.000000 6.275120 5.957240 5.546386 5.963117 6.618329 6.598071 5.057437 6.026155 7.303185 7.216023 3.388029 6.758166 6.924332 7.332680 6.729601 8.322666 7.582166 7.168349 8.254992 6.693103 6.995224 6.196735 7.060636 5.960162 5.385189 7.964957 8.542747 7.907192 8.670053 2.161588 1.094635 3.410862 2.165135 0.000000 7.633793 7.784628 7.270271 8.121278 9.091701 8.883925 6.375208 8.122035 10.011823 9.575342 4.715597 8.429941 7.544881 7.620310 6.691376 8.270724 8.227692 7.261445 8.110844 6.322437 7.335836 8.402384 9.463223 8.012911 7.919834 9.312841 9.569088 9.036430 10.286335 2.407793 2.792579 1.398459 2.415864 3.887211 0.000000 5.892652 6.307110 5.974848 7.072529 7.974938 7.542335 5.077142 7.282006 8.991533 8.175275 3.388136 6.755466 5.583394 5.684150 4.804087 6.249724 6.427565 5.175293 5.973098 4.190056 5.338761 6.997447 8.098735 6.661609 6.694419 7.503732 7.631261 7.237602 8.540659 2.161614 3.410813 1.094562 3.887357 4.314501 2.165100 0.000000 8.319599 8.292443 7.718555 8.385835 9.331504 9.257737 6.891302 8.294997 10.159918 9.959727 5.257682 9.041585 8.431568 8.554615 7.653544 9.303969 9.053759 8.278632 9.201591 7.419061 8.279802 8.820038 9.825623 8.431670 8.217250 10.031737 10.394639 9.785372 10.936515 2.782347 2.421448 2.421561 1.395788 3.413378 1.395813 3.413434 0.000000 8.584210 8.296694 7.720413 8.094961 8.903873 8.999977 7.081360 7.942824 9.561154 9.671462 5.541637 9.147935 9.036343 9.282955 8.501478 10.188054 9.601442 9.117306 10.148761 8.442319 9.001890 8.633820 9.509805 8.298421 7.864785 10.288007 10.814917 10.129142 11.049258 3.400307 2.163302 3.886659 1.093864 2.492988 3.407328 4.981218 2.160570 0.000000 8.308773 8.550815 8.033029 8.942493 9.952366 9.712517 7.094967 8.931745 10.903763 10.405854 5.541526 9.145832 8.055773 8.045442 7.076866 8.579707 8.718950 7.651477 8.399949 6.637448 7.786026 9.224783 10.303281 8.815307 8.812093 9.935514 10.110994 9.616087 10.948083 3.400147 3.886421 2.163147 3.407293 4.981053 1.093844 2.492851 2.160555 4.310363 0.000000 9.408068 9.361526 8.745124 9.365742 10.338461 10.314223 7.906861 9.208816 11.143187 11.028419 6.350381 10.132385 9.493473 9.573289 8.641132 10.293849 10.071877 9.311652 10.208137 8.420606 9.321039 9.893725 10.889465 9.484499 9.283028 11.111933 11.470982 10.843051 12.017639 3.875062 3.412088 3.412128 2.161208 4.315856 2.161185 4.315822 1.092714 2.489032 2.488945 0.000000 C13H21BIN4(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 0 349.88136999999983 AuxInfo=1/0/N:14,18,22,26,4,5,2,1,3,6,13,12;37,33,35,31,32,30,11/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)(4,5)/CRV:5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nBC3NC3C3NHHHHINNCHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s14;s14;s14;s13;s18;s18;s18;s12;s22;s22;s22;s12;s26;s26;s26;s11;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:2.3745,-.4943,.1153;2.317,1.0731,.3837;1.5387,1.8298,1.1878;1.8496,3.1638,1.0653;2.8831,3.2467,.1862;3.1546,1.9532,-.2076;.6872,1.4471,1.5942;1.3108,3.94,1.599;3.4341,4.1048,-.1841;3.8794,1.6439,-.8445;-.6956,-.201,-.3482;2.9738,-.8492,-1.1583;2.2943,-1.4054,1.2178;2.194,-.9749,2.5907;1.1409,-.8306,2.9109;2.6343,-1.7308,3.2635;2.7403,-.0366,2.7591;1.7825,-2.7463,1.0255;2.4073,-3.4986,1.5405;.751,-2.827,1.4171;1.7346,-3.0005,-.0393;2.5145,-.2973,-2.4141;3.3626,-.0703,-3.0877;1.8467,-1.0009,-2.9471;1.9307,.6195,-2.2554;3.7591,-2.0494,-1.3254;4.1479,-2.3888,-.3563;3.186,-2.8821,-1.7798;4.6206,-1.8548,-1.9902;-3.1574,-.0468,-.1391;-3.8442,.9333,-.8453;-3.83,-.9299,.6969;-5.2328,1.0319,-.7114;-3.3065,1.623,-1.5037;-5.2185,-.8289,.8292;-3.2812,-1.7006,1.2472;-5.92,.1516,.1259;-5.7817,1.7993,-1.2648;-5.7562,-1.5207,1.4841;-7.0051,.2289,.2294; 0.4669642 0.1565630 0.1423267 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= 398 398 398 398 398 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1048.88202939634 -1048.88202940 1 0.7791 8.561273290462e+02 -5.644326593496e+03 2.103259604731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145392958 LenY= 3145230108 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. 0.7791 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12117 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.78D-14 1.00D-09 XBig12= 5.39D+02 1.71D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.78D-14 1.00D-09 XBig12= 5.54D+01 1.24D+00. 120 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 2.79D+00 3.12D-01. 120 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 5.31D-02 2.89D-02. 120 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 7.54D-04 2.97D-03. 120 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 8.53D-06 2.50D-04. 120 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 6.93D-08 2.46D-05. 71 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 5.83D-10 1.64D-06. 14 vectors produced by pass 8 Test12= 4.78D-14 1.00D-09 XBig12= 4.91D-12 2.43D-07. 3 vectors produced by pass 9 Test12= 4.78D-14 1.00D-09 XBig12= 4.31D-14 2.28D-08. 1 vectors produced by pass 10 Test12= 4.78D-14 1.00D-09 XBig12= 4.06D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 929 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 558.129 57.577 221.982 14.937 -9.137 177.154 364.778 21.050 234.121 -6.708 -19.181 205.654 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 B C N C C N H H H H I N N C H H H C H H H C H H H C H H H C C C C H C H C H H H 11 13 14 13 13 14 1 1 1 1 127 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00088 0.01443 0.01823 -0.00257 0.00037 0.01955 -0.00081 -0.00007 -0.00020 -0.00097 0.00029 0.01857 0.01556 -0.00228 0.00065 0.00058 0.00004 0.00550 -0.00005 0.00077 0.00009 0.00947 -0.00016 0.00027 0.00023 -0.00235 -0.00002 0.00080 0.00106 0.49423 -0.00819 -0.00818 0.03020 0.00470 0.03018 0.00471 -0.00631 0.00107 0.00106 0.00048 1.26829 16.21686 5.88929 -2.88631 0.41531 6.31668 -3.61174 -0.33003 -0.91002 -4.35492 0.26272 6.00031 5.02755 -2.56392 2.89891 2.60450 0.16752 6.18116 -0.23127 3.43179 0.41607 10.64534 -0.71892 1.22630 1.02643 -2.64288 -0.07565 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0.000864 -0.015572 -0.001431 -0.000441 -0.000436 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 0.007618 -0.042350 -0.007779 0.000426 -0.003091 -0.020960 0.004200 -0.000196 0.001854 -0.002040 0.000118 0.064071 -0.030516 -0.000150 -0.000059 -0.000378 -0.000246 0.000786 -0.000724 0.000325 -0.000741 -0.001660 -0.000074 -0.000392 -0.000248 -0.003599 -0.002153 -0.001283 -0.001235 -0.054169 -0.029518 0.016906 -0.002348 -0.004460 0.001710 0.004085 -0.004433 -0.003464 0.002945 -0.000144 0.026581 0.035217 0.103857 0.000552 0.011160 0.089540 -0.003760 -0.000263 -0.000102 -0.005253 -0.000917 -0.012249 0.013178 -0.000135 -0.000064 0.000852 0.001516 0.000394 0.000366 0.000137 0.000453 -0.004903 -0.001733 -0.000756 -0.002736 -0.001099 -0.000455 -0.000762 -0.001321 -0.073300 0.011967 -0.026506 0.000990 0.003444 -0.002500 -0.003654 -0.005429 0.002342 -0.002965 -0.000168 0.004823 -0.044278 -0.009749 0.000766 -0.003914 -0.036453 -0.001071 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-0.0052 0.0145 -1.25 -0.702 1.952 -0.446 -0.25 0.696 -0.417 -0.234 0.651 5 C 13 -0.4334 0.7748 0.4602 0.7388 0.5979 -0.3108 0.516 -0.2053 0.8316 -0.0711 -0.0681 0.1392 -2.741 -2.626 5.368 -0.978 -0.937 1.915 -0.914 -0.876 1.79 6 N 14 -0.4063 0.9097 -0.0862 0.3896 0.2578 0.8841 0.8265 0.3256 -0.4592 -0.0061 -0.0017 0.0078 -3.271 -0.898 4.169 -1.167 -0.32 1.488 -1.091 -0.299 1.391 7 H 1 0.1746 -0.3609 0.9161 0.9781 0.1709 -0.1191 -0.1136 0.9168 0.3828 -0.0015 -5.0E-4 0.002 -0.786 -0.266 1.052 -0.28 -0.095 0.375 -0.262 -0.089 0.351 8 H 1 -0.3792 0.4266 0.8211 0.7733 -0.3412 0.5344 0.5081 0.8376 -0.2005 -0.002 -0.001 0.003 -1.055 -0.535 1.591 -0.377 -0.191 0.568 -0.352 -0.179 0.531 9 H 1 0.2226 0.9747 -0.0198 0.6356 -0.1297 0.7611 0.7392 -0.182 -0.6484 -0.0054 -0.0028 0.0082 -2.876 -1.492 4.368 -1.026 -0.532 1.559 -0.959 -0.498 1.457 10 H 1 0.0928 -0.4646 0.8807 0.0385 0.8855 0.463 0.9949 0.009 -0.1001 -0.0035 -0.0025 0.0059 -0.371 -0.266 0.637 -0.133 -0.095 0.227 -0.124 -0.089 0.213 11 I 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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) 0 2-A -1048.8820294 0.77911 0. 0.750324 1.963E-9 9.015E-7 0.3357357 0.3562275 -1048.5258019 -1048.5248577 -1048.6005358 -2.8037255,5.7497603,-2.9460348,6.1820302,-5.3420726,-3.0962578 C01 [X(C13H21B1I1N4)] 3.21949 1.8982014 0.0737293 1.1925406 -0.5953269 -0.2224684 -3.5475475 0.2201067 -0.1553021 0.1674625 -0.0284411 1.5627648 0.2509223 0.2854681 -0.0584806 4.8879687 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AuxInfo=1/0/N:14,18,22,26,4,5,2,1,3,6,13,12;37,33,35,31,32,30,11/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)(4,5)/CRV:5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nBC3NC3C3NHHHHINNCHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s14;s14;s14;s13;s18;s18;s18;s12;s22;s22;s22;s12;s26;s26;s26;s11;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:1.9581,-.5455,.1056;1.8748,1.0417,.027;1.1172,1.946,.6851;1.3888,3.2245,.2576;2.3768,3.126,-.6709;2.6612,1.7815,-.7854;.2958,1.6505,1.2092;.8571,4.0917,.6355;2.8883,3.8892,-1.2482;3.3622,1.3496,-1.376;-1.1369,-.4032,-.2507;2.5045,-1.1636,-1.0887;1.9531,-1.1927,1.3835;1.9078,-.4723,2.6321;.8679,-.2755,2.9672;2.3982,-1.0557,3.4303;2.4382,.4874,2.5623;1.4661,-2.55,1.5164;2.1331,-3.162,2.1504;.4567,-2.5567,1.9692;1.3737,-3.0328,.5371;1.9723,-.9077,-2.4093;2.7815,-.8228,-3.1594;1.2975,-1.7204,-2.7398;1.3744,.0135,-2.425;3.3104,-2.3603,-1.0295;3.7533,-2.473,-.0312;2.737,-3.2803,-1.2602;4.1342,-2.305,-1.7646;-3.589,-.2404,.0472;-4.3327,.5509,-.8199;-4.1989,-.9271,1.0901;-5.7153,.6576,-.6388;-3.8442,1.0862,-1.6403;-5.5816,-.8185,1.2691;-3.6056,-1.5504,1.7666;-6.3399,-.0263,.4055;-6.3089,1.2769,-1.3175;-6.0702,-1.3565,2.0865;-7.4203,.0571,.5458; Gaussian 16 3-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C13H21BIN4)] 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 0 349.88136999999983 AuxInfo=1/0/N:14,18,22,26,4,5,2,1,3,6,13,12;37,33,35,31,32,30,11/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)(4,5)/CRV:5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nBC3NC3C3NHHHHINNCHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s14;s14;s14;s13;s18;s18;s18;s12;s22;s22;s22;s12;s26;s26;s26;s11;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:1.9581,-.5455,.1056;1.8748,1.0417,.027;1.1172,1.946,.6851;1.3888,3.2245,.2576;2.3768,3.126,-.6709;2.6612,1.7815,-.7854;.2958,1.6505,1.2092;.8571,4.0917,.6355;2.8883,3.8892,-1.2482;3.3622,1.3496,-1.376;-1.1369,-.4032,-.2507;2.5045,-1.1636,-1.0887;1.9531,-1.1927,1.3835;1.9078,-.4723,2.6321;.8679,-.2755,2.9672;2.3982,-1.0557,3.4303;2.4382,.4874,2.5623;1.4661,-2.55,1.5164;2.1331,-3.162,2.1504;.4567,-2.5567,1.9692;1.3737,-3.0328,.5371;1.9723,-.9077,-2.4093;2.7815,-.8228,-3.1594;1.2975,-1.7204,-2.7398;1.3744,.0135,-2.425;3.3104,-2.3603,-1.0295;3.7533,-2.473,-.0312;2.737,-3.2803,-1.2602;4.1342,-2.305,-1.7646;-3.589,-.2404,.0472;-4.3327,.5509,-.8199;-4.1989,-.9271,1.0901;-5.7153,.6576,-.6388;-3.8442,1.0862,-1.6403;-5.5816,-.8185,1.2691;-3.6056,-1.5504,1.7666;-6.3399,-.0263,.4055;-6.3089,1.2769,-1.3175;-6.0702,-1.3565,2.0865;-7.4203,.0571,.5458; chk=85_PhI_TS_1.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 11 12 14 12 12 14 1 1 1 1 127 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 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 126.9004000 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 5 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 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 5830.0000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 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_PhI_TS_1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1022 A 902 A 902 1384 1022 79 78 1636.0896559786 40 40 40 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 -0.0320256560 0.000000 1.591249 0.000000 2.692585 1.350865 0.000000 3.815704 2.248121 1.375219 0.000000 3.776003 2.254699 2.194994 1.359357 0.000000 2.589018 1.351209 2.138566 2.188376 1.379058 0.000000 2.966995 2.064309 1.018129 2.139547 3.168976 3.096857 0.000000 4.795407 3.272398 2.161996 1.085174 2.224573 3.257425 2.569724 0.000000 4.729057 3.280468 3.263502 2.226527 1.084999 2.169801 4.215571 2.777595 0.000000 2.785277 2.067677 3.105393 3.174520 2.150281 1.013209 4.021908 4.223776 2.586557 0.000000 3.118711 3.351913 3.387557 4.449504 4.997900 4.414160 2.898560 4.996566 5.968415 4.957883 0.000000 1.451632 2.550443 3.839382 4.723667 4.311886 2.964855 4.251831 5.771093 5.069877 2.671041 3.813271 0.000000 1.432524 2.615155 3.322345 4.593278 4.801259 3.748588 3.295605 5.448473 5.798833 4.007971 3.583653 2.533194 0.000000 2.528077 3.013290 3.203687 4.424226 4.906882 4.162530 3.021484 5.091149 5.919480 4.636710 4.193552 3.831307 1.442262 0.000000 3.074144 3.375506 3.194544 4.456867 5.204164 4.640018 2.669747 4.950677 6.260702 5.265532 3.793505 4.463006 2.127720 1.110166 0.000000 3.392314 4.031831 4.264604 5.422636 5.857211 5.088344 4.083734 6.056482 6.824967 5.460309 5.145178 4.521604 2.099102 1.103625 1.779048 0.000000 2.707935 2.655699 2.719599 3.728886 4.173684 3.596095 2.788101 4.382114 5.127825 4.136098 4.635508 4.007598 2.108997 1.098715 1.792170 1.770920 0.000000 2.500094 3.909646 4.585422 5.910587 6.150678 5.048599 4.371237 6.727426 7.150404 5.212261 3.808750 3.128414 1.448097 2.399384 2.763351 2.601000 3.356347 0.000000 3.325350 4.716601 5.410187 6.702520 6.896243 5.773720 5.236549 7.519214 7.863807 5.856632 4.906036 3.824025 2.120931 2.741811 3.255750 2.478947 3.685256 1.105220 0.000000 3.126057 4.327988 4.728529 6.100872 6.553661 5.591753 4.278310 6.792629 7.603513 5.906866 3.479265 3.935139 2.107741 2.624867 2.523665 2.856085 3.680306 1.106274 1.791498 0.000000 2.591244 4.136728 4.987538 6.263532 6.355844 5.155977 4.852468 7.143841 7.307176 5.178736 3.719980 2.723210 2.106672 3.351257 3.710010 3.650988 4.198448 1.095745 1.787803 1.765930 0.000000 2.540891 3.121687 4.295354 4.952548 4.411011 3.216099 4.737960 5.958913 5.019688 2.845152 3.818614 1.446575 3.803570 5.060594 5.525088 5.856990 5.184645 4.285334 5.089011 4.918094 3.681758 0.000000 3.378606 3.801467 5.021567 5.476840 4.685085 3.525977 5.601780 6.500538 5.085958 2.870041 4.898057 2.116677 4.632600 5.867495 6.441801 6.604923 5.879836 5.155180 5.838257 5.891807 4.530956 1.106612 0.000000 3.148520 3.951858 5.020429 5.783111 5.378976 4.235840 5.287771 6.735501 6.018517 3.943052 3.722552 2.119641 4.208351 5.548688 5.902773 6.302692 5.855628 4.339541 5.166262 4.856074 3.530737 1.106818 1.784343 0.000000 2.656545 2.705517 3.670639 4.184143 3.710807 2.733136 4.129206 5.125061 4.324092 2.614774 3.347862 2.109164 4.036723 5.108354 5.423710 6.039578 5.121540 4.702587 5.620817 5.172759 4.248973 1.098378 1.794089 1.763889 0.000000 2.532021 3.840666 5.127788 6.044764 5.576768 4.199481 5.494190 7.100662 6.267546 3.726422 4.920978 1.443944 3.004744 4.352002 5.127064 4.735473 4.666061 3.149510 3.484341 4.144258 2.580242 2.409184 2.679484 2.717768 3.366092 0.000000 2.637557 3.985566 5.195074 6.175355 5.801100 4.456682 5.522248 7.206030 6.535009 4.071068 5.314706 2.095716 2.623153 3.808124 4.705834 3.978322 4.149686 2.762643 2.803354 3.856911 2.509745 3.358118 3.667774 3.732763 4.191893 1.097945 0.000000 3.154584 4.591234 5.807025 6.814195 6.443458 5.084562 6.030716 7.840511 7.171072 4.673351 4.929939 2.136265 3.458538 4.870576 5.513018 5.202344 5.375552 3.139717 3.465602 4.018998 2.269381 2.744872 3.106124 2.587435 3.750026 1.108302 1.787397 0.000000 3.365852 4.417512 5.759642 6.496216 5.812074 4.452807 6.262724 7.577381 6.339258 3.755383 5.804582 2.101204 3.988102 5.258034 6.097370 5.617999 5.421856 4.236021 4.479508 5.246776 3.667155 2.653529 2.443655 3.055990 3.664370 1.105418 1.782740 1.777004 0.000000 5.555797 5.612244 5.228347 6.068648 6.887665 6.621661 4.474103 6.235448 7.790142 7.271331 2.475465 6.266922 5.779996 6.078735 5.328426 6.925139 6.571385 5.748614 6.760347 5.042607 5.715395 6.116241 7.155774 5.816886 5.550817 7.297672 7.674616 7.139275 8.197114 0.000000 6.452336 6.284185 5.823459 6.406613 7.188289 7.101418 5.171973 6.448966 7.966783 7.756162 3.383389 7.054086 6.885290 7.204678 6.486254 8.121010 7.568916 6.978487 8.025908 6.354158 6.873641 6.663908 7.613994 6.367474 5.952833 8.181504 8.668846 8.053164 8.985349 1.389606 0.000000 6.246855 6.472706 6.056358 7.010811 7.922709 7.610181 5.182736 7.138484 8.882105 8.272498 3.383424 7.052603 6.164751 6.314817 5.442503 7.001105 6.944033 5.908221 6.798052 5.010338 5.982723 7.094362 8.172803 6.745949 6.655964 7.933274 8.178241 7.692079 8.915576 1.389655 2.418742 0.000000 7.802741 7.628941 7.077874 7.606677 8.460361 8.452865 6.366697 7.524215 9.210665 9.133627 4.715677 8.431238 8.143642 8.371852 7.563928 9.237032 8.761062 8.155086 9.163347 7.431548 8.078072 8.042718 8.985638 7.697361 7.339587 9.524964 9.991186 9.345349 10.346818 2.407919 1.398506 2.792797 0.000000 6.275120 5.957240 5.546386 5.963117 6.618329 6.598071 5.057437 6.026155 7.303185 7.216023 3.388029 6.758166 6.924332 7.332680 6.729601 8.322666 7.582166 7.168349 8.254992 6.693103 6.995224 6.196735 7.060636 5.960162 5.385189 7.964957 8.542747 7.907192 8.670053 2.161588 1.094635 3.410862 2.165135 0.000000 7.633793 7.784628 7.270271 8.121278 9.091701 8.883925 6.375208 8.122035 10.011823 9.575342 4.715597 8.429941 7.544881 7.620310 6.691376 8.270724 8.227692 7.261445 8.110844 6.322437 7.335836 8.402384 9.463223 8.012911 7.919834 9.312841 9.569088 9.036430 10.286335 2.407793 2.792579 1.398459 2.415864 3.887211 0.000000 5.892652 6.307110 5.974848 7.072529 7.974938 7.542335 5.077142 7.282006 8.991533 8.175275 3.388136 6.755466 5.583394 5.684150 4.804087 6.249724 6.427565 5.175293 5.973098 4.190056 5.338761 6.997447 8.098735 6.661609 6.694419 7.503732 7.631261 7.237602 8.540659 2.161614 3.410813 1.094562 3.887357 4.314501 2.165100 0.000000 8.319599 8.292443 7.718555 8.385835 9.331504 9.257737 6.891302 8.294997 10.159918 9.959727 5.257682 9.041585 8.431568 8.554615 7.653544 9.303969 9.053759 8.278632 9.201591 7.419061 8.279802 8.820038 9.825623 8.431670 8.217250 10.031737 10.394639 9.785372 10.936515 2.782347 2.421448 2.421561 1.395788 3.413378 1.395813 3.413434 0.000000 8.584210 8.296694 7.720413 8.094961 8.903873 8.999977 7.081360 7.942824 9.561154 9.671462 5.541637 9.147935 9.036343 9.282955 8.501478 10.188054 9.601442 9.117306 10.148761 8.442319 9.001890 8.633820 9.509805 8.298421 7.864785 10.288007 10.814917 10.129142 11.049258 3.400307 2.163302 3.886659 1.093864 2.492988 3.407328 4.981218 2.160570 0.000000 8.308773 8.550815 8.033029 8.942493 9.952366 9.712517 7.094967 8.931745 10.903763 10.405854 5.541526 9.145832 8.055773 8.045442 7.076866 8.579707 8.718950 7.651477 8.399949 6.637448 7.786026 9.224783 10.303281 8.815307 8.812093 9.935514 10.110994 9.616087 10.948083 3.400147 3.886421 2.163147 3.407293 4.981053 1.093844 2.492851 2.160555 4.310363 0.000000 9.408068 9.361526 8.745124 9.365742 10.338461 10.314223 7.906861 9.208816 11.143187 11.028419 6.350381 10.132385 9.493473 9.573289 8.641132 10.293849 10.071877 9.311652 10.208137 8.420606 9.321039 9.893725 10.889465 9.484499 9.283028 11.111933 11.470982 10.843051 12.017639 3.875062 3.412088 3.412128 2.161208 4.315856 2.161185 4.315822 1.092714 2.489032 2.488945 0.000000 C13H21BIN4(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 0 349.88136999999983 AuxInfo=1/0/N:14,18,22,26,4,5,2,1,3,6,13,12;37,33,35,31,32,30,11/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)(4,5)/CRV:5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nBC3NC3C3NHHHHINNCHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s14;s14;s14;s13;s18;s18;s18;s12;s22;s22;s22;s12;s26;s26;s26;s11;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:2.3745,-.4943,.1153;2.317,1.0731,.3837;1.5387,1.8298,1.1878;1.8496,3.1638,1.0653;2.8831,3.2467,.1862;3.1546,1.9532,-.2076;.6872,1.4471,1.5942;1.3108,3.94,1.599;3.4341,4.1048,-.1841;3.8794,1.6439,-.8445;-.6956,-.201,-.3482;2.9738,-.8492,-1.1583;2.2943,-1.4054,1.2178;2.194,-.9749,2.5907;1.1409,-.8306,2.9109;2.6343,-1.7308,3.2635;2.7403,-.0366,2.7591;1.7825,-2.7463,1.0255;2.4073,-3.4986,1.5405;.751,-2.827,1.4171;1.7346,-3.0005,-.0393;2.5145,-.2973,-2.4141;3.3626,-.0703,-3.0877;1.8467,-1.0009,-2.9471;1.9307,.6195,-2.2554;3.7591,-2.0494,-1.3254;4.1479,-2.3888,-.3563;3.186,-2.8821,-1.7798;4.6206,-1.8548,-1.9902;-3.1574,-.0468,-.1391;-3.8442,.9333,-.8453;-3.83,-.9299,.6969;-5.2328,1.0319,-.7114;-3.3065,1.623,-1.5037;-5.2185,-.8289,.8292;-3.2812,-1.7006,1.2472;-5.92,.1516,.1259;-5.7817,1.7993,-1.2648;-5.7562,-1.5207,1.4841;-7.0051,.2289,.2294; 0.4669642 0.1565630 0.1423267 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= 993 993 993 993 993 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1049.31335766176 -1049.40730504148 -0.093947379723 -1049.69805906933 -0.290754027849 -1049.69911888712 -0.001059817792 -1049.69917915815 -0.000060271033 -1049.69918719431 -0.000008036157 -1049.69918869495 -0.000001500643 -1049.69918939233 -0.000000697374 -1049.69918995036 -0.000000558030 -1049.69919046674 -0.000000516384 -1049.69919072278 -0.000000256043 -1049.69919075991 -0.000000037122 -1049.69919076377 -0.000000003867 -1049.69919076480 -0.000000001030 -1049.69919076524 -0.000000000439 -1049.69919076550 -0.000000000260 -1049.69919076557 -0.000000000069 -1049.69919076557 -0.000000000004 -1049.69919077 18 0.7793 8.611793981103e+02 -5.650843549263e+03 2.103907330065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143616988 LenY= 3142571482 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. 0.7793 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 B C N C C N H H H H I N N C H H H C H H H C H H H C H H H C C C C H C H C H H H 11 13 14 13 13 14 1 1 1 1 127 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00397 0.00944 0.00688 -0.00189 -0.00056 0.00878 -0.00072 -0.00007 -0.00021 -0.00093 0.00095 0.01065 0.00714 -0.00165 0.00061 0.00058 0.00003 0.00443 -0.00007 0.00080 0.00007 0.00804 -0.00018 0.00027 0.00023 -0.00177 -0.00002 0.00081 0.00110 0.36694 -0.00232 -0.00224 0.02297 0.00459 0.02301 0.00462 -0.00240 0.00138 0.00137 0.00046 -5.69222 10.61439 2.22411 -2.12087 -0.62696 2.83565 -3.20254 -0.32195 -0.93530 -4.15991 0.85473 3.44025 2.30705 -1.85174 2.74771 2.57389 0.14886 4.98203 -0.29447 3.57790 0.29362 9.03716 -0.79545 1.19483 1.04789 -1.99045 -0.08522 3.63073 4.92838 412.51399 -2.60931 -2.51925 25.82370 20.53695 25.86772 20.66443 -2.69777 6.17813 6.13982 2.05424 -2.03113 3.78748 0.79362 -0.75678 -0.22371 1.01183 -1.14275 -0.11488 -0.33374 -1.48436 0.30499 1.22757 0.82321 -0.66075 0.98045 0.91843 0.05312 1.77771 -0.10508 1.27668 0.10477 3.22468 -0.28384 0.42634 0.37391 -0.71024 -0.03041 1.29554 1.75857 147.19525 -0.93107 -0.89893 9.21454 7.32810 9.23025 7.37358 -0.96263 2.20451 2.19084 0.73300 -1.89872 3.54058 0.74188 -0.70745 -0.20913 0.94587 -1.06825 -0.10739 -0.31198 -1.38760 0.28511 1.14754 0.76955 -0.61767 0.91654 0.85856 0.04965 1.66183 -0.09823 1.19346 0.09794 3.01447 -0.26533 0.39855 0.34954 -0.66394 -0.02843 1.21108 1.64393 137.59985 -0.87037 -0.84033 8.61386 6.85039 8.62854 6.89291 -0.89988 2.06080 2.04802 0.68522 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 0.038943 0.003679 -0.001183 0.000543 0.003238 -0.015064 0.003456 -0.000429 0.000052 0.002904 0.004302 0.074458 0.100851 -0.001600 -0.000895 -0.000755 -0.001427 -0.002655 -0.000936 -0.000264 -0.001168 -0.001146 -0.000241 -0.000609 -0.000505 0.001171 0.000666 -0.000518 0.000737 0.575427 0.016721 0.016155 0.017054 -0.003837 0.017028 -0.003999 0.022148 0.001108 0.001000 0.000603 -0.023651 -0.006635 -0.070513 0.002335 -0.004797 -0.060402 -0.004081 0.001296 0.001400 -0.004684 -0.001745 -0.019971 -0.047561 -0.001066 -0.001297 -0.001071 -0.001369 0.005414 0.002038 0.001467 0.002830 -0.001698 -0.001427 -0.002125 -0.002040 0.001028 0.000297 0.001280 -0.000204 -0.298717 0.006292 -0.002331 -0.010824 0.004131 -0.011383 0.003051 -0.006373 0.000279 -0.000558 -0.000033 -0.015293 0.002956 0.071696 -0.002878 0.001559 0.075466 0.000625 -0.000868 -0.001452 0.001780 -0.002557 -0.054487 -0.053289 0.002666 0.002192 0.001825 0.002796 -0.002759 -0.001102 -0.001203 -0.001662 0.002844 0.001668 0.002734 0.002545 -0.002199 -0.000963 -0.000761 -0.000534 -0.276711 -0.023013 -0.013824 -0.006230 -0.000294 -0.005645 0.000947 -0.015775 -0.001387 -0.000441 -0.000570 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 0.007396 -0.041834 -0.007378 0.000513 -0.003289 -0.021384 0.003747 -0.000115 0.001814 -0.001912 0.000978 0.066321 -0.033004 -0.000280 -0.000039 -0.000377 -0.000280 0.000752 -0.000750 0.000261 -0.000745 -0.001702 -0.000110 -0.000473 -0.000126 -0.003774 -0.002112 -0.001272 -0.001269 -0.058318 -0.032126 0.019046 -0.002131 -0.004318 0.001026 0.003958 -0.004481 -0.003310 0.002798 -0.000178 0.026898 0.031405 0.102484 0.000175 0.012002 0.088575 -0.003068 -0.000231 -0.000012 -0.004522 -0.000317 -0.013443 0.014806 -0.000098 -0.000019 0.000844 0.001514 0.000282 0.000386 0.000196 0.000455 -0.004927 -0.001683 -0.000820 -0.002954 -0.001095 -0.000479 -0.000763 -0.001273 -0.078994 0.013672 -0.028796 0.000377 0.003356 -0.002500 -0.003522 -0.005490 0.002223 -0.002839 -0.000211 0.004811 -0.044285 -0.009005 0.000741 -0.004078 -0.037582 -0.000925 0.001115 -0.001036 0.001113 0.000041 -0.005724 -0.003476 -0.001114 -0.000914 -0.001089 -0.000257 -0.002234 -0.001236 -0.001946 0.000537 0.000570 -0.000317 0.001544 -0.001803 0.000994 0.000040 0.001241 0.000503 0.054680 -0.053039 -0.054933 0.013634 -0.008445 0.013525 -0.008751 -0.024965 -0.001917 -0.002143 -0.001418 -0.273 -0.513 0.8138 -0.2891 0.8506 0.4392 0.9176 0.1154 0.3805 -0.0273 -0.0237 0.051 -4.682 -4.054 8.737 -1.671 -1.447 3.117 -1.562 -1.352 2.914 1 B 11 0.3593 0.811 0.4618 0.7389 0.055 -0.6715 -0.57 0.5825 -0.5795 -0.0504 -0.028 0.0784 -6.761 -3.754 10.515 -2.413 -1.34 3.752 -2.255 -1.252 3.507 2 C 13 0.7882 0.3012 -0.5367 -0.2168 0.952 0.2159 0.576 -0.0539 0.8157 -0.0738 -0.0709 0.1447 -2.845 -2.734 5.579 -1.015 -0.975 1.991 -0.949 -0.912 1.861 3 N 14 -0.0294 -0.1351 0.9904 0.9669 -0.255 -0.006 0.2533 0.9575 0.1382 -0.003 4.0E-4 0.0026 -0.4 0.055 0.346 -0.143 0.019 0.123 -0.134 0.018 0.115 4 C 13 -0.6399 0.1876 0.7452 0.3077 0.9512 0.0247 0.7042 -0.2451 0.6664 -0.0098 -0.006 0.0157 -1.312 -0.801 2.112 -0.468 -0.286 0.754 -0.437 -0.267 0.705 5 C 13 -0.4611 0.7514 0.472 0.7269 0.625 -0.2848 0.509 -0.2118 0.8343 -0.0709 -0.0681 0.139 -2.734 -2.628 5.362 -0.976 -0.938 1.913 -0.912 -0.877 1.789 6 N 14 -0.397 0.9159 -0.0591 0.4078 0.2337 0.8827 0.8223 0.3263 -0.4663 -0.0056 -0.001 0.0067 -3.012 -0.554 3.566 -1.075 -0.198 1.272 -1.005 -0.185 1.189 7 H 1 0.178 -0.3731 0.9106 0.9801 0.1503 -0.1299 -0.0884 0.9155 0.3924 -0.0014 -4.0E-4 0.0018 -0.731 -0.222 0.952 -0.261 -0.079 0.34 -0.244 -0.074 0.318 8 H 1 -0.3877 0.4489 0.8051 0.7503 -0.3538 0.5585 0.5355 0.8206 -0.1996 -0.002 -8.0E-4 0.0028 -1.08 -0.433 1.513 -0.385 -0.155 0.54 -0.36 -0.144 0.505 9 H 1 0.2268 0.9739 -0.0084 0.63 -0.1401 0.7638 0.7427 -0.1785 -0.6454 -0.0051 -0.0022 0.0073 -2.742 -1.149 3.891 -0.978 -0.41 1.388 -0.914 -0.383 1.298 10 H 1 0.0631 -0.1225 0.9905 -0.1482 0.9803 0.1307 0.9869 0.1551 -0.0437 -0.0026 -0.0019 0.0045 -0.278 -0.203 0.48 -0.099 -0.072 0.171 -0.093 -0.068 0.16 11 I 127 0.2745 -0.3605 0.8915 -0.3747 0.8137 0.4444 0.8856 0.456 -0.0883 -0.0563 -0.0536 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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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON204 GRUFOR 2024-10-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1049.6991908 S2=0.7793 S2-1=0. S2A=0.750326 RMSD=6.130e-09 Dipole=3.1987556,1.8677491,0.0655145 Quadrupole=-2.6606984,5.7354896,-3.0747912,6.255235,-5.3156719,-3.2804425 PG=C01 [X(C13H21B1I1N4)] 0 1.9580861642 -0.5454584979 0.105605175 0 1.8747938196 1.0416613734 0.0269568377 0 1.117215221 1.9459500684 0.6851150976 0 1.388831569 3.2244830322 0.2575567627 0 2.3768488051 3.1260416407 -0.6708738941 0 2.6611976098 1.7814891665 -0.7854405042 0 0.2958332664 1.6504821168 1.2091546096 0 0.8571101723 4.0916702316 0.6355264248 0 2.8882589501 3.8891713158 -1.2482092887 0 3.3621562457 1.3496092728 -1.3759726851 0 -1.1369409145 -0.4032247223 -0.2506721633 0 2.5045473967 -1.1636487661 -1.0887388485 0 1.9531347949 -1.192746853 1.3835408828 0 1.907826985 -0.4722533259 2.632122225 0 0.8678990127 -0.2755008799 2.9672437834 0 2.3982320155 -1.0556606143 3.430325038 0 2.4382007051 0.487438674 2.5623358876 0 1.4660519104 -2.5499843478 1.5163665805 0 2.1331323746 -3.161989866 2.1503734259 0 0.4567456064 -2.5566916831 1.9692436737 0 1.3736553565 -3.032790905 0.5370723689 0 1.9723469788 -0.9077305108 -2.4092867418 0 2.7815333481 -0.8228454209 -3.1593554992 0 1.2975325044 -1.7203982657 -2.7398059149 0 1.3743770338 0.0134742521 -2.4250288543 0 3.3104378675 -2.3603149854 -1.029547771 0 3.7532569932 -2.4729833914 -0.0311988069 0 2.7370368067 -3.2802957981 -1.2601541675 0 4.1341561396 -2.304956364 -1.7646475547 0 -3.5890198776 -0.2403720813 0.0471808272 0 -4.3327064048 0.5509355146 -0.8198648577 0 -4.1988939868 -0.9271120568 1.0900526436 0 -5.7153322818 0.6575837252 -0.6387816555 0 -3.8442127428 1.0862069262 -1.6402815015 0 -5.5815865369 -0.8184503132 1.2690527538 0 -3.6056153879 -1.5503575552 1.7665524434 0 -6.3398792224 -0.0262669199 0.4054949581 0 -6.3088555474 1.2769024717 -1.3175398885 0 -6.0702380748 -1.356504577 2.0864950715 0 -7.4203443654 0.0570724088 0.5457608265