Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 10-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 47 47 98 99 487 (5D, 7F) def2SVP 135 135 C1[X(C20H19BN3O4)] C1[X(C20H19BN3O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 357.04269999999985 0 2 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:47nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s44;/rC:-.1691,-1.1666,2.0691;-.7487,-.6916,2.8615;-.9021,-2.1902,1.3092;1.2875,-1.0198,2.2111;-2.1035,-2.1415,1.1445;1.8184,-.5328,3.1816;1.9637,-1.3911,1.1169;-.1383,-3.1617,.8115;-.7914,-4.1027,-.0192;-.0192,-4.8093,-.344;-1.5843,-4.6316,.5298;-1.2329,-3.5951,-.8892;3.3537,-1.1416,1.1235;3.7326,-1.5119,.1637;3.5547,-.0631,1.218;3.8477,-1.6638,1.9561;-4.2312,.2731,-.782;-4.7632,1.4255,-.2109;-3.8996,2.3645,.3522;-2.5361,2.125,.3314;-2.8579,.0852,-.7734;-4.8692,-.4904,-1.2266;-5.8424,1.5909,-.2009;-4.274,3.28,.8106;-1.7896,2.8092,.7508;-2.3646,-.7938,-1.1973;-2.0392,1.0042,-.229;.5181,1.935,-.032;.1853,-.1777,-1.275;1.6805,1.601,-.771;1.4797,.3468,-1.5175;1.4823,3.871,.7136;2.784,2.4445,-.7206;.583,-1.9398,-2.6784;2.3431,-.333,-2.3655;2.6782,3.6063,.0465;1.3778,4.7872,1.3046;3.704,2.2188,-1.267;1.878,-1.5093,-2.958;.2005,-2.8556,-3.1427;3.3526,.034,-2.5712;3.5109,4.3078,.1227;2.5099,-2.0867,-3.6353;-.5144,.7231,-.155;-.251,-1.2983,-1.854;.4238,3.0568,.6873;-.368,.0424,.9453; /usr/local/CompChem/Gaussian/g16/g16 Output=23_2COOMe_TS.log chk=23_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 2 3 4 47 5 8 6 7 13 9 10 11 12 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 46 31 44 45 31 33 35 36 37 46 36 38 39 40 45 39 41 42 43 47 1.0906 1.4706 1.4709 1.6625 1.2135 1.3323 1.2087 1.3388 1.4123 1.415 1.096 1.1 1.0997 1.0963 1.1011 1.0999 1.3918 1.3861 1.0898 1.3946 1.0919 1.3845 1.0901 1.096 1.348 1.0935 1.3458 1.5523 1.4173 1.5969 1.336 1.4174 1.5985 1.3347 1.4733 1.3899 1.3881 1.3947 1.0953 1.3356 1.3962 1.0935 1.393 1.0957 1.3366 1.3968 1.0936 1.0914 1.0915 1.3021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 4 1 1 5 1 1 6 4 3 8 8 8 10 10 11 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 31 31 44 28 28 31 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 29 28 1 1 1 1 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 45 46 47 3 4 47 4 47 47 5 8 8 6 7 7 13 9 10 11 12 11 12 12 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 46 46 44 45 45 31 33 33 30 35 35 37 46 46 36 38 38 40 45 45 39 41 41 33 42 42 35 43 43 28 29 47 29 47 47 34 32 44 114.4451 114.3697 96.3631 127.8032 95.5814 96.3782 122.3833 114.5084 123.1061 123.5499 113.1793 123.1062 116.3775 116.075 106.1107 111.0761 110.0469 110.2286 110.2412 109.1111 106.0444 110.6763 111.2063 110.0511 110.311 108.5453 119.236 121.5788 119.182 119.1095 120.465 120.4252 119.165 121.5048 119.3299 123.8463 120.8695 115.2836 123.6085 120.8414 115.55 120.7762 119.5295 119.5492 108.1351 122.4502 129.2776 108.1235 122.3417 129.3418 110.6703 119.2869 130.0368 110.6593 119.4288 129.9119 119.9083 123.6758 116.4151 117.6939 121.6379 120.6659 119.8499 123.7458 116.4037 117.6693 121.6532 120.6772 119.0566 119.9262 121.0154 118.9917 119.9539 121.0537 120.0894 119.9109 104.2063 101.4537 105.0089 104.3747 117.8101 117.8032 164.75 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 47 47 2 2 3 3 47 47 2 3 4 1 5 1 6 4 4 4 3 3 3 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 46 46 30 30 30 46 46 46 30 44 44 44 45 45 31 31 31 45 45 45 31 44 28 28 33 33 28 28 31 31 29 29 30 30 37 37 46 46 36 37 30 30 38 38 40 40 45 45 39 40 31 31 41 41 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 35 35 35 35 44 44 44 3 3 3 3 3 3 4 4 4 4 4 4 47 47 47 8 8 7 7 13 13 13 9 9 9 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 46 46 31 31 31 31 44 44 44 44 44 44 45 45 31 31 31 31 33 33 33 33 35 35 35 35 36 36 36 36 46 46 36 36 36 36 39 39 39 39 45 45 39 39 39 39 47 47 47 5 8 5 8 5 8 6 7 6 7 6 7 44 44 44 9 9 13 13 14 15 16 10 11 12 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 47 28 29 47 31 33 31 33 27 29 47 27 29 47 32 32 30 35 30 35 27 28 47 27 28 47 34 34 29 35 29 35 36 38 36 38 39 41 39 41 33 42 33 42 28 28 32 42 32 42 35 43 35 43 29 29 34 43 34 43 1 1 1 29.8816 -150.6567 -172.2546 7.2071 -69.717 109.7447 6.9422 -168.5165 -150.9355 33.6058 106.9082 -68.5504 -147.1406 -31.7196 97.3771 -174.885 4.5723 173.2966 -2.1851 179.677 -60.9924 59.743 179.262 -60.935 60.0043 0.1986 -179.6061 179.5447 -0.2601 179.7328 -0.4047 0.3709 -179.7667 -0.1443 -179.9414 179.6606 -0.1366 -179.9948 0.2927 -0.1932 -179.9057 -0.5015 -176.1025 179.7626 4.1616 0.5579 176.1581 -179.569 -3.9689 -26.8283 -153.5627 90.2643 157.5161 30.7818 -85.3912 6.6756 -174.1237 -177.2176 1.983 -144.2618 -9.3979 99.0581 39.983 174.8468 -76.6972 -0.9862 174.2323 -5.7831 174.1371 178.83 -1.2499 144.0274 9.0602 -99.887 -41.0131 -175.9803 75.0725 0.6446 -173.6834 -0.5752 179.5154 -179.6647 0.426 -1.2 179.3508 177.8232 -1.6261 0.7629 -179.4481 -179.3344 0.4546 -178.8995 0.6065 1.4587 -179.0353 -0.7482 179.5984 -0.3994 -179.8998 179.0555 -0.4449 179.4368 -0.2398 -0.8568 179.4666 0.4156 -179.8687 0.2171 179.89 -179.5741 0.0988 100.0782 -132.8146 -26.4978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 515 A 487 A 833 515 2669.7890101668 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 9 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01710 0.00037 0.00245 0.00279 0.00350 0.00471 0.00712 0.00983 0.01023 0.01393 0.01451 0.01596 0.01666 0.01763 0.01771 0.01778 0.01868 0.01946 0.02063 0.02159 0.02213 0.02301 0.02365 0.02438 0.02515 0.02581 0.02656 0.02793 0.02863 0.02875 0.02988 0.03013 0.03091 0.03140 0.03399 0.03434 0.03818 0.03838 0.04123 0.05088 0.05395 0.05820 0.07819 0.08193 0.08313 0.08458 0.08527 0.10524 0.10715 0.10831 0.11022 0.11493 0.11740 0.11938 0.12101 0.12892 0.13101 0.13154 0.13223 0.13348 0.13399 0.13751 0.14874 0.15876 0.17116 0.17743 0.18728 0.19028 0.19036 0.19129 0.19153 0.19185 0.19280 0.19608 0.20287 0.20696 0.20929 0.21273 0.21895 0.22241 0.22754 0.23047 0.24790 0.25337 0.25712 0.26333 0.26619 0.26982 0.28124 0.28594 0.29044 0.29985 0.32101 0.34220 0.34449 0.34518 0.34536 0.35280 0.35398 0.35408 0.35477 0.35516 0.36038 0.36091 0.36113 0.36621 0.36657 0.36664 0.37077 0.37120 0.37180 0.37338 0.37675 0.40589 0.40696 0.41060 0.43522 0.44884 0.45439 0.45559 0.45803 0.47180 0.47370 0.49462 0.50230 0.51154 0.51651 0.52575 0.52730 0.53468 0.56351 0.56978 0.57345 0.88321 0.91096 9.475175852e-12 0.00000000e+00 Linear search 1 2 0.00007096 0.00000028 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.06110 2.77947 2.78031 3.11526 2.29326 2.51775 2.28403 2.53019 2.66873 2.67389 2.07113 2.07858 2.07827 2.07178 2.08085 2.07854 2.63019 2.61912 2.05945 2.63541 2.06333 2.61620 2.06008 2.07116 2.54778 2.06645 2.54361 2.93035 2.67855 3.01580 2.52473 2.67879 3.01892 2.52224 2.78409 2.62647 2.62308 2.63563 2.06984 2.52389 2.63853 2.06648 2.63249 2.07058 2.52580 2.63969 2.06659 2.06252 2.06261 2.47160 1.99576 1.99481 1.68926 2.22877 1.67017 1.68606 2.13602 1.99879 2.14832 2.15725 1.97463 2.14834 2.03127 2.02590 1.85199 1.93878 1.92065 1.92386 1.92397 1.90432 1.85084 1.93178 1.94098 1.92079 1.92515 1.89438 2.08116 2.12193 2.08003 2.07885 2.10252 2.10182 2.07993 2.12062 2.08262 2.16173 2.10946 2.01198 2.15754 2.10901 2.01663 2.10791 2.08596 2.08678 1.88665 2.13742 2.25672 1.88644 2.13556 2.25782 1.93156 2.08174 2.26980 1.93137 2.08420 2.26761 2.09277 2.15856 2.03183 2.05418 2.12294 2.10603 2.09178 2.15978 2.03161 2.05373 2.12323 2.10622 2.07802 2.09305 2.11208 2.07691 2.09353 2.11273 2.09935 2.09659 1.81680 1.77230 1.82815 1.81697 2.05596 2.05588 2.88330 0.52721 -2.62589 -3.01581 0.11427 -1.21999 1.91009 0.11755 -2.94342 -2.62279 0.59942 1.87218 -1.18879 -2.54749 -0.53317 1.71944 -3.04889 0.08110 3.02385 -0.03760 3.13768 -1.06267 1.04456 3.12926 -1.06288 1.04795 0.00367 -3.13456 3.13366 -0.00457 3.13658 -0.00715 0.00631 -3.13743 -0.00263 -3.14071 3.13560 -0.00249 3.14134 0.00501 -0.00368 -3.14001 -0.00854 -3.07343 3.13789 0.07300 0.00962 3.07447 -3.13395 -0.06910 -0.46497 -2.68784 1.57318 2.75239 0.52951 -1.49266 0.11559 -3.03952 -3.09397 0.03411 -2.52669 -0.16282 1.72418 0.68902 3.05288 -1.34330 -0.01684 3.04123 -0.10004 3.03971 3.12207 -0.02136 2.52239 0.15694 -1.73872 -0.70720 -3.07264 1.31488 0.01087 -3.03167 -0.01002 3.13366 -3.13622 0.00747 -0.02074 3.13038 3.10433 -0.02773 0.01314 -3.13207 -3.13070 0.00727 -3.12273 0.01043 0.02513 -3.12490 -0.01301 3.13464 -0.00678 -3.13985 3.12538 -0.00768 3.13199 -0.00412 -0.01473 3.13236 0.00729 -3.13926 0.00364 3.13968 -3.13436 0.00167 1.72765 -2.33657 -0.48247 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00005 0.00008 0.00007 0.00005 0.00008 0.00008 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00001 0.00004 0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00049 0.00049 0.00050 0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00047 -0.00048 -0.00047 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00008 0.00007 0.00005 0.00008 0.00008 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00001 0.00004 0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00049 0.00049 0.00050 2.06110 2.77948 2.78031 3.11523 2.29326 2.51775 2.28403 2.53019 2.66873 2.67389 2.07113 2.07858 2.07827 2.07178 2.08085 2.07854 2.63019 2.61912 2.05945 2.63541 2.06333 2.61620 2.06008 2.07116 2.54778 2.06645 2.54361 2.93036 2.67855 3.01580 2.52473 2.67879 3.01892 2.52224 2.78409 2.62647 2.62307 2.63563 2.06984 2.52389 2.63853 2.06648 2.63249 2.07058 2.52580 2.63969 2.06659 2.06252 2.06261 2.47162 1.99576 1.99481 1.68925 2.22878 1.67015 1.68610 2.13602 1.99879 2.14832 2.15725 1.97463 2.14834 2.03127 2.02590 1.85199 1.93878 1.92064 1.92386 1.92397 1.90433 1.85084 1.93178 1.94098 1.92079 1.92515 1.89438 2.08116 2.12193 2.08003 2.07885 2.10252 2.10182 2.07994 2.12062 2.08262 2.16173 2.10946 2.01198 2.15754 2.10901 2.01663 2.10791 2.08597 2.08677 1.88665 2.13742 2.25672 1.88644 2.13556 2.25782 1.93156 2.08174 2.26979 1.93137 2.08421 2.26761 2.09277 2.15857 2.03183 2.05418 2.12294 2.10603 2.09178 2.15978 2.03161 2.05373 2.12323 2.10622 2.07802 2.09305 2.11208 2.07691 2.09353 2.11273 2.09935 2.09657 1.81678 1.77230 1.82818 1.81699 2.05597 2.05588 2.88330 0.52724 -2.62587 -3.01580 0.11428 -1.21994 1.91014 0.11754 -2.94344 -2.62279 0.59941 1.87218 -1.18880 -2.54796 -0.53364 1.71897 -3.04886 0.08112 3.02385 -0.03760 3.13772 -1.06264 1.04460 3.12923 -1.06290 1.04793 0.00366 -3.13456 3.13366 -0.00457 3.13659 -0.00715 0.00631 -3.13743 -0.00262 -3.14071 3.13560 -0.00249 3.14135 0.00501 -0.00367 -3.14001 -0.00854 -3.07343 3.13787 0.07298 0.00962 3.07448 -3.13395 -0.06910 -0.46491 -2.68776 1.57325 2.75244 0.52959 -1.49258 0.11558 -3.03953 -3.09396 0.03411 -2.52665 -0.16281 1.72422 0.68904 3.05288 -1.34327 -0.01685 3.04124 -0.10003 3.03973 3.12208 -0.02135 2.52235 0.15693 -1.73877 -0.70722 -3.07265 1.31483 0.01087 -3.03168 -0.01003 3.13365 -3.13622 0.00746 -0.02074 3.13038 3.10433 -0.02774 0.01314 -3.13208 -3.13070 0.00727 -3.12272 0.01044 0.02513 -3.12490 -0.01301 3.13465 -0.00678 -3.13985 3.12538 -0.00769 3.13199 -0.00411 -0.01472 3.13236 0.00729 -3.13926 0.00364 3.13968 -3.13437 0.00167 1.72814 -2.33608 -0.48197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000328 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.427346e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 2 3 4 47 5 8 6 7 13 9 10 11 12 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 46 31 44 45 31 33 35 36 37 46 36 38 39 40 45 39 41 42 43 47 1.0907 1.4708 1.4713 1.6485 1.2135 1.3323 1.2087 1.3389 1.4122 1.415 1.096 1.0999 1.0998 1.0963 1.1011 1.0999 1.3918 1.386 1.0898 1.3946 1.0919 1.3844 1.0901 1.096 1.3482 1.0935 1.346 1.5507 1.4174 1.5959 1.336 1.4176 1.5975 1.3347 1.4733 1.3899 1.3881 1.3947 1.0953 1.3356 1.3962 1.0935 1.3931 1.0957 1.3366 1.3969 1.0936 1.0914 1.0915 1.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 4 1 1 5 1 1 6 4 3 8 8 8 10 10 11 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 31 31 44 28 28 31 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 29 28 1 1 1 1 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 45 46 47 3 4 47 4 47 47 5 8 8 6 7 7 13 9 10 11 12 11 12 12 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 46 46 44 45 45 31 33 33 30 35 35 37 46 46 36 38 38 40 45 45 39 41 41 33 42 42 35 43 43 28 29 47 29 47 47 34 32 44 114.3488 114.2942 96.7877 127.6994 95.6937 96.6041 122.3848 114.5221 123.0896 123.6011 113.138 123.0906 116.3833 116.0754 106.1112 111.0841 110.0449 110.2292 110.2355 109.1098 106.0455 110.6826 111.2102 110.0534 110.3028 108.5402 119.2419 121.5779 119.177 119.1092 120.4654 120.4252 119.1715 121.5028 119.3254 123.8578 120.8634 115.2781 123.6182 120.8372 115.5445 120.7746 119.5168 119.5637 108.0971 122.4651 129.3006 108.0849 122.3585 129.3635 110.67 119.2747 130.0497 110.6593 119.4161 129.9245 119.907 123.6767 116.4154 117.6958 121.6354 120.6665 119.8502 123.7465 116.4027 117.6701 121.6523 120.6773 119.062 119.9229 121.0133 118.9985 119.9504 121.0504 120.284 120.1256 104.0948 101.5454 104.7451 104.105 117.7981 117.7933 165.2009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 47 47 2 2 3 3 47 47 2 3 4 1 5 1 6 4 4 4 3 3 3 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 46 46 30 30 30 46 46 46 30 44 44 44 45 45 31 31 31 45 45 45 31 44 28 28 33 33 28 28 31 31 29 29 30 30 37 37 46 46 36 37 30 30 38 38 40 40 45 45 39 40 31 31 41 41 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 35 35 35 35 44 44 3 3 3 3 3 3 4 4 4 4 4 4 47 47 47 8 8 7 7 13 13 13 9 9 9 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 46 46 31 31 31 31 44 44 44 44 44 44 45 45 31 31 31 31 33 33 33 33 35 35 35 35 36 36 36 36 46 46 36 36 36 36 39 39 39 39 45 45 39 39 39 39 47 47 5 8 5 8 5 8 6 7 6 7 6 7 44 44 44 9 9 13 13 14 15 16 10 11 12 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 47 28 29 47 31 33 31 33 27 29 47 27 29 47 32 32 30 35 30 35 27 28 47 27 28 47 34 34 29 35 29 35 36 38 36 38 39 41 39 41 33 42 33 42 28 28 32 42 32 42 35 43 35 43 29 29 34 43 34 43 1 1 30.2071 -150.4524 -172.7932 6.5472 -69.9002 109.4403 6.7352 -168.6458 -150.2749 34.3441 107.2682 -68.1129 -145.9604 -30.5482 98.5166 -174.6884 4.6469 173.2536 -2.1545 179.776 -60.8866 59.8491 179.2931 -60.8986 60.043 0.2101 -179.597 179.5454 -0.2616 179.7129 -0.4098 0.3614 -179.7614 -0.1504 -179.9496 179.6567 -0.1425 179.9853 0.2869 -0.2111 -179.9094 -0.4891 -176.0945 179.7879 4.1825 0.551 176.1544 -179.5623 -3.9589 -26.6407 -154.0019 90.1363 157.7002 30.3389 -85.5229 6.6227 -174.1517 -177.2714 1.9542 -144.7685 -9.3291 98.7883 39.4779 174.9173 -76.9653 -0.965 174.2498 -5.7318 174.1628 178.8816 -1.2239 144.5221 8.992 -99.6214 -40.5194 -176.0495 75.3371 0.6229 -173.7017 -0.5743 179.5454 -179.6919 0.4279 -1.1883 179.3575 177.8652 -1.5891 0.753 -179.4546 -179.3756 0.4168 -178.9192 0.5978 1.4396 -179.0433 -0.7454 179.6019 -0.3885 -179.9001 179.0713 -0.4403 179.4496 -0.2358 -0.8438 179.4708 0.4179 -179.8662 0.2087 179.8905 -179.5859 0.0959 98.9872 -133.8754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0434030741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.04269999999985 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0.2102492 0.1914805 0.1477528 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 513 513 513 513 513 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 514 514 514 514 514 MxSgAt= 47 MxSgA2= 47. 1 0.7609 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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. 14175 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 138 vectors produced by pass 0 Test12= 7.65D-14 1.00D-09 XBig12= 3.06D-01 1.17D-01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 7.65D-14 1.00D-09 XBig12= 1.05D-01 5.43D-02. 138 vectors produced by pass 2 Test12= 7.65D-14 1.00D-09 XBig12= 5.72D-03 1.51D-02. 138 vectors produced by pass 3 Test12= 7.65D-14 1.00D-09 XBig12= 1.39D-04 2.14D-03. 138 vectors produced by pass 4 Test12= 7.65D-14 1.00D-09 XBig12= 2.55D-06 1.64D-04. 138 vectors produced by pass 5 Test12= 7.65D-14 1.00D-09 XBig12= 2.65D-08 1.13D-05. 138 vectors produced by pass 6 Test12= 7.65D-14 1.00D-09 XBig12= 2.44D-10 1.04D-06. 96 vectors produced by pass 7 Test12= 7.65D-14 1.00D-09 XBig12= 2.06D-12 9.03D-08. 23 vectors produced by pass 8 Test12= 7.65D-14 1.00D-09 XBig12= 1.90D-14 8.61D-09. 2 vectors produced by pass 9 Test12= 7.65D-14 1.00D-09 XBig12= 3.32D-15 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 1087 with 144 vectors. 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NGot= 1572864000 LenX= 1572320864 LenY= 1572055124 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. 0.7612 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C O O O O C H H H C H H H C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 1 0.18249 -0.00944 -0.03645 -0.03774 0.02544 0.03198 -0.00352 0.00592 -0.00039 0.00001 0.00052 0.00059 -0.00087 0.00005 0.00045 0.00022 -0.00574 0.00741 -0.00559 0.00758 0.00861 0.00028 -0.00058 0.00028 -0.00058 -0.00061 -0.01794 -0.00966 -0.01346 0.00495 0.00384 -0.00489 -0.00393 -0.00412 -0.00308 0.00543 0.00019 0.00022 0.00431 0.00015 0.00015 -0.00045 -0.00036 0.07654 0.00445 0.00588 0.00284 205.15352 -42.19143 -40.97808 -42.42675 -15.42091 -19.38356 2.13291 -3.58867 -0.44033 0.05851 2.31607 2.62598 -0.97258 0.23013 2.02973 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1.86043 1.86818 1.87196 1.87494 1.88703 1.89681 1.90579 1.91061 1.91890 1.92351 1.93413 1.95186 1.95336 1.96103 1.97183 1.97872 1.98660 1.99285 1.99654 2.00659 2.01363 2.02101 2.02485 2.03404 2.03576 2.04110 2.04174 2.04408 2.05094 2.05820 2.06369 2.06909 2.07429 2.08244 2.09530 2.11588 2.11858 2.12743 2.14211 2.14525 2.15924 2.18074 2.18904 2.19428 2.20728 2.21753 2.23735 2.24274 2.25004 2.26171 2.26646 2.27778 2.28260 2.28578 2.30784 2.31288 2.33555 2.35436 2.36115 2.37123 2.38581 2.39826 2.40486 2.41023 2.41563 2.42132 2.44064 2.44400 2.45131 2.45991 2.47597 2.47983 2.48677 2.49829 2.51050 2.51202 2.52556 2.53272 2.54253 2.55993 2.56949 2.59517 2.64363 2.65051 2.66019 2.66589 2.67415 2.69251 2.72967 2.73443 2.74551 2.74651 2.75400 2.76265 2.76985 2.77217 2.77532 2.78455 2.78986 2.79261 2.80806 2.81072 2.82463 2.83897 2.84396 2.85661 2.86147 2.91386 2.92625 2.92867 2.92949 2.94112 2.95274 2.96293 2.98400 2.98978 3.00964 3.03259 3.03576 3.05440 3.06419 3.08370 3.08645 3.09760 3.10257 3.12223 3.14099 3.14671 3.18375 3.18503 3.19534 3.22083 3.22881 3.27104 3.29559 3.31914 3.34095 3.34777 3.39927 3.45375 3.50482 3.55527 3.57836 3.63860 3.70223 3.73713 3.75862 3.76084 3.79189 3.80550 2-A. 9.58385613e-01 4.98550124e-01 1.60686552e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4360 1.2672 4.0842 4.9215 -125.8160 -147.4420 -171.0020 7.7067 -6.1376 -7.3299 22.2707 0.6447 -22.9154 7.7067 -6.1376 -7.3299 66.1062 -48.5932 17.8713 -0.3378 46.1825 30.1354 10.7274 -26.5677 -6.5802 -9.0972 -4076.5187 -3920.0899 -2378.6670 187.6933 45.6693 -49.1909 -98.3275 -105.8908 -29.0178 -1375.2278 -1216.5265 -1054.3896 -45.9718 3.8641 20.0211 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1262.2376867 0.761167 0. 0.750107 3.973E-9 5.189E-7 16.5916631,0.4006784,-16.9923416,-5.6479845,-4.636337,5.4942912 C01 [X(C20H19B1N3O4)] -0.9619068 0.5000898 -1.604281 0.000001737 0.000000976 -0.000000629 0.000000271 0.000000158 0.000000313 0.000000084 0.000000312 0.000000103 0.000000301 -0.000000128 0.000000368 0.000000152 0.000000145 0.000000425 0.000000274 0.000000723 -0.000000197 0.000000066 0.000000463 -0.000000206 0.000000169 0.000000070 0.000000665 0.000000106 -0.000000072 0.000000669 0.000000021 0.000000025 0.000000510 0.000000154 0.000000004 0.000000770 -0.000000268 0.000000303 -0.000000053 0.000000549 -0.000000211 0.000000164 -0.000000561 0.000000481 -0.000000844 0.000000011 0.000000251 -0.000000524 0.000000133 0.000000362 -0.000000095 -0.000000043 -0.000000055 0.000000352 0.000000012 -0.000000051 0.000000270 0.000000012 0.000000027 0.000000041 0.000000055 0.000000308 -0.000000556 -0.000000191 -0.000000303 0.000000536 -0.000000094 -0.000000174 0.000000485 -0.000000008 -0.000000036 0.000000299 0.000000068 0.000000081 -0.000000022 0.000000015 0.000000027 -0.000000036 -0.000000056 -0.000000305 0.000000560 -0.000000002 0.000000074 0.000000441 0.000000160 0.000000103 -0.000000236 -0.000000152 -0.000000165 0.000000151 -0.000000090 -0.000000088 -0.000000414 0.000000224 -0.000000404 0.000000216 -0.000000184 -0.000000052 -0.000000550 -0.000000033 -0.000000156 -0.000000544 -0.000000038 -0.000000414 0.000000007 -0.000000045 -0.000000333 0.000000118 0.000000041 0.000000010 -0.000000712 0.000000095 0.000000188 -0.000000720 -0.000000113 -0.000000122 -0.000000585 -0.000000311 -0.000000364 -0.000000015 -0.000000273 -0.000000366 0.000000327 -0.000000242 -0.000000292 -0.000000303 0.000000001 0.000000050 -0.000000833 -0.000000311 -0.000000422 0.000000058 0.000002135 0.000000370 -0.000000686 -0.000000298 -0.000000224 0.000000376 0.000000126 0.000000265 -0.000000397 -0.000003659 -0.000001038 0.000000933 357.04269999999985 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:47nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s44;/rC:-.1729,-1.1528,2.06;-.7532,-.6789,2.8527;-.9041,-2.1823,1.3059;1.2839,-1.0112,2.2089;-2.1055,-2.1366,1.1406;1.8129,-.527,3.1819;1.963,-1.3827,1.1164;-.1384,-3.1543,.8118;-.7894,-4.0985,-.0169;-.016,-4.8054,-.3383;-1.5827,-4.6265,.5324;-1.2299,-3.5941,-.8892;3.3537,-1.1374,1.1284;3.7346,-1.5056,.1686;3.5578,-.0599,1.2274;3.8435,-1.664,1.9607;-4.233,.2711,-.7802;-4.7647,1.4201,-.2021;-3.9004,2.3582,.3616;-2.5366,2.1213,.3344;-2.8595,.0853,-.7778;-4.8714,-.4916,-1.2256;-5.8441,1.5835,-.187;-4.2746,3.2711,.8253;-1.7896,2.8051,.7535;-2.3663,-.7912,-1.2071;-2.04,1.0034,-.2326;.518,1.9339,-.037;.1841,-.1771,-1.2827;1.6819,1.5979,-.7729;1.4804,.3448,-1.521;1.4844,3.8663,.7145;2.787,2.4389,-.7182;.5821,-1.9399,-2.6849;2.3448,-.3367,-2.3668;2.6815,3.5999,.0503;1.3804,4.7818,1.3067;3.7081,2.2119,-1.2621;1.8788,-1.5119,-2.9608;.1992,-2.8549,-3.1504;3.3556,.0281,-2.5694;3.5156,4.2993,.1299;2.5114,-2.0904,-3.6364;-.516,.7251,-.1656;-.2529,-1.2969,-1.8629;.4241,3.0548,.684;-.3657,.0396,.9381; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 135 C1[X(C20H19BN3O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.04269999999985 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:47nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s44;/rC:-.1729,-1.1528,2.06;-.7532,-.6789,2.8527;-.9041,-2.1823,1.3059;1.2839,-1.0112,2.2089;-2.1055,-2.1366,1.1406;1.8129,-.527,3.1819;1.963,-1.3827,1.1164;-.1384,-3.1543,.8118;-.7894,-4.0985,-.0169;-.016,-4.8054,-.3383;-1.5827,-4.6265,.5324;-1.2299,-3.5941,-.8892;3.3537,-1.1374,1.1284;3.7346,-1.5056,.1686;3.5578,-.0599,1.2274;3.8435,-1.664,1.9607;-4.233,.2711,-.7802;-4.7647,1.4201,-.2021;-3.9004,2.3582,.3616;-2.5366,2.1213,.3344;-2.8595,.0853,-.7778;-4.8714,-.4916,-1.2256;-5.8441,1.5835,-.187;-4.2746,3.2711,.8253;-1.7896,2.8051,.7535;-2.3663,-.7912,-1.2071;-2.04,1.0034,-.2326;.518,1.9339,-.037;.1841,-.1771,-1.2827;1.6819,1.5979,-.7729;1.4804,.3448,-1.521;1.4844,3.8663,.7145;2.787,2.4389,-.7182;.5821,-1.9399,-2.6849;2.3448,-.3367,-2.3668;2.6815,3.5999,.0503;1.3804,4.7818,1.3067;3.7081,2.2119,-1.2621;1.8788,-1.5119,-2.9608;.1992,-2.8549,-3.1504;3.3556,.0281,-2.5694;3.5156,4.2993,.1299;2.5114,-2.0904,-3.6364;-.516,.7251,-.1656;-.2529,-1.2969,-1.8629;.4241,3.0548,.684;-.3657,.0396,.9381; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_2COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 2 3 4 47 5 8 6 7 13 9 10 11 12 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 46 31 44 45 31 33 35 36 37 46 36 38 39 40 45 39 41 42 43 47 1.0907 1.4708 1.4713 1.6485 1.2135 1.3323 1.2087 1.3389 1.4122 1.415 1.096 1.0999 1.0998 1.0963 1.1011 1.0999 1.3918 1.386 1.0898 1.3946 1.0919 1.3844 1.0901 1.096 1.3482 1.0935 1.346 1.5507 1.4174 1.5959 1.336 1.4176 1.5975 1.3347 1.4733 1.3899 1.3881 1.3947 1.0953 1.3356 1.3962 1.0935 1.3931 1.0957 1.3366 1.3969 1.0936 1.0914 1.0915 1.3079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 4 1 1 5 1 1 6 4 3 8 8 8 10 10 11 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 31 31 44 28 28 31 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 29 28 1 1 1 1 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 45 46 47 3 4 47 4 47 47 5 8 8 6 7 7 13 9 10 11 12 11 12 12 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 46 46 44 45 45 31 33 33 30 35 35 37 46 46 36 38 38 40 45 45 39 41 41 33 42 42 35 43 43 28 29 47 29 47 47 34 32 44 114.3488 114.2942 96.7877 127.6994 95.6937 96.6041 122.3848 114.5221 123.0896 123.6011 113.138 123.0906 116.3833 116.0754 106.1112 111.0841 110.0449 110.2292 110.2355 109.1098 106.0455 110.6826 111.2102 110.0534 110.3028 108.5402 119.2419 121.5779 119.177 119.1092 120.4654 120.4252 119.1715 121.5028 119.3254 123.8578 120.8634 115.2781 123.6182 120.8372 115.5445 120.7746 119.5168 119.5637 108.0971 122.4651 129.3006 108.0849 122.3585 129.3635 110.67 119.2747 130.0497 110.6593 119.4161 129.9245 119.907 123.6767 116.4154 117.6958 121.6354 120.6665 119.8502 123.7465 116.4027 117.6701 121.6523 120.6773 119.062 119.9229 121.0133 118.9985 119.9504 121.0504 120.284 120.1256 104.0948 101.5454 104.7451 104.105 117.7981 117.7933 165.2009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 47 47 2 2 3 3 47 47 2 3 4 1 5 1 6 4 4 4 3 3 3 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 46 46 30 30 30 46 46 46 30 44 44 44 45 45 31 31 31 45 45 45 31 44 28 28 33 33 28 28 31 31 29 29 30 30 37 37 46 46 36 37 30 30 38 38 40 40 45 45 39 40 31 31 41 41 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 35 35 35 35 44 44 44 3 3 3 3 3 3 4 4 4 4 4 4 47 47 47 8 8 7 7 13 13 13 9 9 9 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 46 46 31 31 31 31 44 44 44 44 44 44 45 45 31 31 31 31 33 33 33 33 35 35 35 35 36 36 36 36 46 46 36 36 36 36 39 39 39 39 45 45 39 39 39 39 47 47 47 5 8 5 8 5 8 6 7 6 7 6 7 44 44 44 9 9 13 13 14 15 16 10 11 12 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 47 28 29 47 31 33 31 33 27 29 47 27 29 47 32 32 30 35 30 35 27 28 47 27 28 47 34 34 29 35 29 35 36 38 36 38 39 41 39 41 33 42 33 42 28 28 32 42 32 42 35 43 35 43 29 29 34 43 34 43 1 1 1 30.2071 -150.4524 -172.7932 6.5472 -69.9002 109.4403 6.7352 -168.6458 -150.2749 34.3441 107.2682 -68.1129 -145.9604 -30.5482 98.5166 -174.6884 4.6469 173.2536 -2.1545 179.776 -60.8866 59.8491 179.2931 -60.8986 60.043 0.2101 -179.597 179.5454 -0.2616 179.7129 -0.4098 0.3614 -179.7614 -0.1504 -179.9496 179.6567 -0.1425 179.9853 0.2869 -0.2111 -179.9094 -0.4891 -176.0945 179.7879 4.1825 0.551 176.1544 -179.5623 -3.9589 -26.6407 -154.0019 90.1363 157.7002 30.3389 -85.5229 6.6227 -174.1517 -177.2714 1.9542 -144.7685 -9.3291 98.7883 39.4779 174.9173 -76.9653 -0.965 174.2498 -5.7318 174.1628 178.8816 -1.2239 144.5221 8.992 -99.6214 -40.5194 -176.0495 75.3371 0.6229 -173.7017 -0.5743 179.5454 -179.6919 0.4279 -1.1883 179.3575 177.8652 -1.5891 0.753 -179.4546 -179.3756 0.4168 -178.9192 0.5978 1.4396 -179.0433 -0.7454 179.6019 -0.3885 -179.9001 179.0713 -0.4403 179.4496 -0.2358 -0.8438 179.4708 0.4179 -179.8662 0.2087 179.8905 -179.5859 0.0959 98.9872 -133.8754 -27.6435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01820 0.00043 0.00272 0.00278 0.00349 0.00457 0.00725 0.00990 0.01033 0.01397 0.01455 0.01600 0.01683 0.01764 0.01770 0.01780 0.01874 0.01948 0.02085 0.02165 0.02251 0.02319 0.02366 0.02440 0.02523 0.02589 0.02656 0.02793 0.02863 0.02875 0.02983 0.03014 0.03090 0.03135 0.03396 0.03439 0.03816 0.03839 0.04171 0.05106 0.05403 0.05777 0.07873 0.08197 0.08318 0.08415 0.08538 0.10505 0.10716 0.10830 0.11023 0.11489 0.11740 0.11937 0.12096 0.12529 0.13096 0.13154 0.13219 0.13330 0.13390 0.13702 0.14896 0.15851 0.17107 0.17653 0.18732 0.19020 0.19036 0.19116 0.19147 0.19177 0.19279 0.19616 0.20312 0.20684 0.20902 0.21232 0.21842 0.21897 0.22698 0.23024 0.24882 0.25322 0.25602 0.26182 0.26423 0.26727 0.28015 0.28389 0.28852 0.29946 0.32113 0.34214 0.34459 0.34517 0.34528 0.35279 0.35399 0.35408 0.35467 0.35517 0.36040 0.36088 0.36106 0.36618 0.36661 0.36667 0.37079 0.37084 0.37180 0.37181 0.37547 0.40583 0.40681 0.41050 0.43963 0.44874 0.45430 0.45545 0.45776 0.47165 0.47382 0.49451 0.50892 0.51135 0.52013 0.52568 0.52724 0.54603 0.56313 0.57006 0.57448 0.88318 0.91115 R4 R50 A83 D4 D7 1 0.84169 -0.27734 -0.15415 0.13592 0.12271 D10 D1 D3 D8 D9 Angle between quadratic step and forces= 83.81 degrees. 1 2 0.00012270 0.00000029 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.06110 2.77947 2.78031 3.11526 2.29326 2.51775 2.28403 2.53019 2.66873 2.67389 2.07113 2.07858 2.07827 2.07178 2.08085 2.07854 2.63019 2.61912 2.05945 2.63541 2.06333 2.61620 2.06008 2.07116 2.54778 2.06645 2.54361 2.93035 2.67855 3.01580 2.52473 2.67879 3.01892 2.52224 2.78409 2.62647 2.62308 2.63563 2.06984 2.52389 2.63853 2.06648 2.63249 2.07058 2.52580 2.63969 2.06659 2.06252 2.06261 2.47160 1.99576 1.99481 1.68926 2.22877 1.67017 1.68606 2.13602 1.99879 2.14832 2.15725 1.97463 2.14834 2.03127 2.02590 1.85199 1.93878 1.92065 1.92386 1.92397 1.90432 1.85084 1.93178 1.94098 1.92079 1.92515 1.89438 2.08116 2.12193 2.08003 2.07885 2.10252 2.10182 2.07993 2.12062 2.08262 2.16173 2.10946 2.01198 2.15754 2.10901 2.01663 2.10791 2.08596 2.08678 1.88665 2.13742 2.25672 1.88644 2.13556 2.25782 1.93156 2.08174 2.26980 1.93137 2.08420 2.26761 2.09277 2.15856 2.03183 2.05418 2.12294 2.10603 2.09178 2.15978 2.03161 2.05373 2.12323 2.10622 2.07802 2.09305 2.11208 2.07691 2.09353 2.11273 2.09935 2.09659 1.81680 1.77230 1.82815 1.81697 2.05596 2.05588 2.88330 0.52721 -2.62589 -3.01581 0.11427 -1.21999 1.91009 0.11755 -2.94342 -2.62279 0.59942 1.87218 -1.18879 -2.54749 -0.53317 1.71944 -3.04889 0.08110 3.02385 -0.03760 3.13768 -1.06267 1.04456 3.12926 -1.06288 1.04795 0.00367 -3.13456 3.13366 -0.00457 3.13658 -0.00715 0.00631 -3.13743 -0.00263 -3.14071 3.13560 -0.00249 3.14134 0.00501 -0.00368 -3.14001 -0.00854 -3.07343 3.13789 0.07300 0.00962 3.07447 -3.13395 -0.06910 -0.46497 -2.68784 1.57318 2.75239 0.52951 -1.49266 0.11559 -3.03952 -3.09397 0.03411 -2.52669 -0.16282 1.72418 0.68902 3.05288 -1.34330 -0.01684 3.04123 -0.10004 3.03971 3.12207 -0.02136 2.52239 0.15694 -1.73872 -0.70720 -3.07264 1.31488 0.01087 -3.03167 -0.01002 3.13366 -3.13622 0.00747 -0.02074 3.13038 3.10433 -0.02773 0.01314 -3.13207 -3.13070 0.00727 -3.12273 0.01043 0.02513 -3.12490 -0.01301 3.13464 -0.00678 -3.13985 3.12538 -0.00768 3.13199 -0.00412 -0.01473 3.13236 0.00729 -3.13926 0.00364 3.13968 -3.13436 0.00167 1.72765 -2.33657 -0.48247 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00009 0.00011 0.00011 0.00009 0.00011 0.00011 0.00000 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00066 0.00066 0.00068 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00005 -0.00006 -0.00006 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00009 0.00011 0.00011 0.00009 0.00011 0.00011 0.00000 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00066 0.00066 0.00068 2.06110 2.77948 2.78031 3.11523 2.29326 2.51775 2.28403 2.53019 2.66873 2.67389 2.07113 2.07858 2.07827 2.07178 2.08085 2.07854 2.63019 2.61912 2.05945 2.63541 2.06333 2.61620 2.06008 2.07116 2.54778 2.06645 2.54361 2.93036 2.67855 3.01580 2.52473 2.67879 3.01892 2.52224 2.78409 2.62647 2.62307 2.63563 2.06984 2.52389 2.63853 2.06648 2.63249 2.07058 2.52580 2.63969 2.06659 2.06252 2.06261 2.47161 1.99576 1.99481 1.68925 2.22878 1.67015 1.68609 2.13602 1.99879 2.14832 2.15725 1.97463 2.14834 2.03127 2.02590 1.85199 1.93878 1.92065 1.92386 1.92397 1.90433 1.85084 1.93178 1.94098 1.92079 1.92515 1.89439 2.08116 2.12193 2.08003 2.07885 2.10252 2.10182 2.07994 2.12062 2.08262 2.16173 2.10946 2.01198 2.15754 2.10901 2.01663 2.10791 2.08597 2.08677 1.88665 2.13742 2.25672 1.88644 2.13556 2.25782 1.93156 2.08174 2.26979 1.93137 2.08421 2.26761 2.09277 2.15856 2.03183 2.05418 2.12294 2.10603 2.09178 2.15978 2.03161 2.05373 2.12323 2.10622 2.07802 2.09305 2.11208 2.07691 2.09353 2.11273 2.09935 2.09657 1.81677 1.77230 1.82818 1.81699 2.05596 2.05588 2.88329 0.52723 -2.62588 -3.01580 0.11428 -1.21995 1.91013 0.11749 -2.94348 -2.62285 0.59936 1.87212 -1.18885 -2.54811 -0.53380 1.71882 -3.04888 0.08110 3.02383 -0.03761 3.13776 -1.06260 1.04464 3.12920 -1.06294 1.04789 0.00366 -3.13456 3.13366 -0.00457 3.13659 -0.00715 0.00631 -3.13743 -0.00262 -3.14071 3.13560 -0.00248 3.14136 0.00501 -0.00366 -3.14001 -0.00854 -3.07344 3.13787 0.07297 0.00962 3.07448 -3.13395 -0.06909 -0.46488 -2.68773 1.57329 2.75247 0.52963 -1.49255 0.11559 -3.03952 -3.09396 0.03412 -2.52666 -0.16282 1.72422 0.68904 3.05288 -1.34327 -0.01685 3.04124 -0.10003 3.03973 3.12207 -0.02136 2.52236 0.15693 -1.73877 -0.70722 -3.07264 1.31484 0.01087 -3.03168 -0.01003 3.13365 -3.13622 0.00746 -0.02074 3.13038 3.10433 -0.02774 0.01314 -3.13207 -3.13069 0.00727 -3.12272 0.01044 0.02513 -3.12490 -0.01301 3.13465 -0.00678 -3.13985 3.12538 -0.00769 3.13199 -0.00412 -0.01473 3.13236 0.00729 -3.13926 0.00364 3.13968 -3.13437 0.00168 1.72831 -2.33590 -0.48179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000490 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.279221e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 2 3 4 47 5 8 6 7 13 9 10 11 12 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 46 31 44 45 31 33 35 36 37 46 36 38 39 40 45 39 41 42 43 47 1.0907 1.4708 1.4713 1.6485 1.2135 1.3323 1.2087 1.3389 1.4122 1.415 1.096 1.0999 1.0998 1.0963 1.1011 1.0999 1.3918 1.386 1.0898 1.3946 1.0919 1.3844 1.0901 1.096 1.3482 1.0935 1.346 1.5507 1.4174 1.5959 1.336 1.4176 1.5975 1.3347 1.4733 1.3899 1.3881 1.3947 1.0953 1.3356 1.3962 1.0935 1.3931 1.0957 1.3366 1.3969 1.0936 1.0914 1.0915 1.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 4 1 1 5 1 1 6 4 3 8 8 8 10 10 11 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 31 31 44 28 28 31 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 29 28 1 1 1 1 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 45 46 47 3 4 47 4 47 47 5 8 8 6 7 7 13 9 10 11 12 11 12 12 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 46 46 44 45 45 31 33 33 30 35 35 37 46 46 36 38 38 40 45 45 39 41 41 33 42 42 35 43 43 28 29 47 29 47 47 34 32 44 114.3488 114.2942 96.7877 127.6994 95.6937 96.6041 122.3848 114.5221 123.0896 123.6011 113.138 123.0906 116.3833 116.0754 106.1112 111.0841 110.0449 110.2292 110.2355 109.1098 106.0455 110.6826 111.2102 110.0534 110.3028 108.5402 119.2419 121.5779 119.177 119.1092 120.4654 120.4252 119.1715 121.5028 119.3254 123.8578 120.8634 115.2781 123.6182 120.8372 115.5445 120.7746 119.5168 119.5637 108.0971 122.4651 129.3006 108.0849 122.3585 129.3635 110.67 119.2747 130.0497 110.6593 119.4161 129.9245 119.907 123.6767 116.4154 117.6958 121.6354 120.6665 119.8502 123.7465 116.4027 117.6701 121.6523 120.6773 119.062 119.9229 121.0133 118.9985 119.9504 121.0504 120.284 120.1256 104.0948 101.5454 104.7451 104.105 117.7981 117.7933 165.2009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 47 47 2 2 3 3 47 47 2 3 4 1 5 1 6 4 4 4 3 3 3 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 46 46 30 30 30 46 46 46 30 44 44 44 45 45 31 31 31 45 45 45 31 44 28 28 33 33 28 28 31 31 29 29 30 30 37 37 46 46 36 37 30 30 38 38 40 40 45 45 39 40 31 31 41 41 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 35 35 35 35 44 44 3 3 3 3 3 3 4 4 4 4 4 4 47 47 47 8 8 7 7 13 13 13 9 9 9 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 46 46 31 31 31 31 44 44 44 44 44 44 45 45 31 31 31 31 33 33 33 33 35 35 35 35 36 36 36 36 46 46 36 36 36 36 39 39 39 39 45 45 39 39 39 39 47 47 5 8 5 8 5 8 6 7 6 7 6 7 44 44 44 9 9 13 13 14 15 16 10 11 12 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 47 28 29 47 31 33 31 33 27 29 47 27 29 47 32 32 30 35 30 35 27 28 47 27 28 47 34 34 29 35 29 35 36 38 36 38 39 41 39 41 33 42 33 42 28 28 32 42 32 42 35 43 35 43 29 29 34 43 34 43 1 1 30.2071 -150.4524 -172.7932 6.5472 -69.9002 109.4403 6.7352 -168.6458 -150.2749 34.3441 107.2682 -68.1129 -145.9604 -30.5482 98.5166 -174.6884 4.6469 173.2536 -2.1545 179.776 -60.8866 59.8491 179.2931 -60.8986 60.043 0.2101 -179.597 179.5454 -0.2616 179.7129 -0.4098 0.3614 -179.7614 -0.1504 -179.9496 179.6567 -0.1425 179.9853 0.2869 -0.2111 -179.9094 -0.4891 -176.0945 179.7879 4.1825 0.551 176.1544 -179.5623 -3.9589 -26.6407 -154.0019 90.1363 157.7002 30.3389 -85.5229 6.6227 -174.1517 -177.2714 1.9542 -144.7685 -9.3291 98.7883 39.4779 174.9173 -76.9653 -0.965 174.2498 -5.7318 174.1628 178.8816 -1.2239 144.5221 8.992 -99.6214 -40.5194 -176.0495 75.3371 0.6229 -173.7017 -0.5743 179.5454 -179.6919 0.4279 -1.1883 179.3575 177.8652 -1.5891 0.753 -179.4546 -179.3756 0.4168 -178.9192 0.5978 1.4396 -179.0433 -0.7454 179.6019 -0.3885 -179.9001 179.0713 -0.4403 179.4496 -0.2358 -0.8438 179.4708 0.4179 -179.8662 0.2087 179.8905 -179.5859 0.0959 98.9872 -133.8754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 515 A 487 A 487 833 515 99 98 2670.4552229744 47 47 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0434278644 0.000000 1.090689 0.000000 1.470834 2.162352 0.000000 1.471275 2.162100 2.640957 0.000000 2.355429 2.623917 1.213541 3.727742 0.000000 2.365105 2.591587 3.693478 1.208659 4.702290 0.000000 2.346379 3.299652 2.982588 1.338917 4.137851 2.240673 0.000000 2.359056 3.266586 1.332336 2.927064 2.239025 4.040690 2.765368 0.000000 3.656604 4.464230 2.331206 4.334093 2.630753 5.455222 4.029380 1.414959 0.000000 4.372442 5.268200 3.220661 4.751240 3.698066 5.834472 4.212821 2.015940 1.095997 0.000000 4.048219 4.653563 2.651966 4.909094 2.615892 5.946107 4.841077 2.081284 1.099938 1.801321 0.000000 3.971784 4.767327 2.630114 4.752801 2.647826 5.936268 4.371236 2.068421 1.099775 1.801257 1.792043 0.000000 3.647681 4.477759 4.387788 2.338288 5.549933 2.638814 1.412230 4.045093 5.219686 5.192327 6.074344 5.578144 0.000000 4.355604 5.294218 4.823850 3.227006 5.954010 3.705480 2.013017 4.258190 5.217696 5.021229 6.176313 5.488834 1.096338 0.000000 3.975703 4.648629 4.941627 2.653105 6.032687 2.661366 2.074936 4.838347 6.062715 6.143535 6.911012 6.316043 1.101136 1.800655 0.000000 4.050075 4.784959 4.820532 2.653180 6.023836 2.628190 2.080427 4.404118 5.594750 5.481723 6.345118 6.130791 1.099918 1.802391 1.786770 0.000000 5.155405 5.119544 4.631628 6.404298 3.743357 7.272386 6.687458 5.570730 5.615511 6.614290 5.721297 4.895849 7.948872 8.218219 8.052068 8.745647 0.000000 5.728949 5.461666 5.491354 6.950495 4.639416 7.648980 7.406454 6.584464 6.803812 7.831052 6.872103 6.173189 8.615080 8.996398 8.573056 9.396275 1.391836 0.000000 5.394982 5.033393 5.521399 6.453095 4.902275 6.994299 6.995954 6.689022 7.177114 8.179016 7.361238 6.642724 8.088867 8.559194 7.888050 8.871488 2.402221 1.394600 0.000000 4.391398 4.166989 4.704238 5.284189 4.354962 5.834369 5.756389 5.814729 6.470097 7.401727 6.817798 5.989172 6.778356 7.246425 6.534301 7.594698 2.746513 2.396610 1.384433 0.000000 4.099252 4.266325 3.647925 5.224048 3.030838 6.155102 5.385126 4.519544 4.729558 5.674328 5.054544 4.025640 6.613081 6.849010 6.724828 7.449133 1.385979 2.396419 2.747340 2.342336 0.000000 5.771336 5.798942 5.000622 7.067826 3.994416 8.006708 7.279335 5.800216 5.579758 6.555275 5.568095 4.795729 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5.682846 5.630338 6.785399 6.917185 5.944415 4.425250 5.828222 7.742757 7.941232 6.321568 3.492339 4.642476 4.692711 2.287333 4.169027 2.716813 6.788329 5.282393 0.000000 5.157670 6.079293 5.239282 4.745244 5.945302 5.577300 3.656851 4.920207 5.431068 5.445878 6.498719 5.056903 3.724981 3.118645 3.803382 4.768095 6.793599 7.636518 7.328601 6.096421 5.457758 7.307547 8.688889 8.186638 6.058036 4.872956 5.057382 3.730996 2.422608 2.592716 1.388072 5.281958 3.258434 2.403855 0.000000 5.897054 6.161135 6.918642 5.279689 7.550648 5.252866 5.145768 7.358721 8.444959 8.836115 9.278502 8.242285 4.904751 5.214326 3.943038 5.719144 7.718870 7.762818 6.705225 5.431047 6.613682 8.684226 8.764067 7.006833 4.595356 6.807601 5.395791 2.732052 4.720139 2.384354 3.808906 1.394714 1.396250 6.525185 4.631645 0.000000 6.180600 6.063186 7.329269 5.863600 7.748800 5.646820 6.194844 8.095237 9.236866 9.827030 9.894269 9.043837 6.242027 6.809472 5.309354 6.931292 7.497473 7.165196 5.886748 4.833944 6.661753 8.561972 8.040795 5.873048 3.776586 7.170465 5.323980 3.264956 5.720748 3.814855 5.262454 1.095310 3.401116 7.858189 6.373615 2.160620 0.000000 6.117184 6.722478 6.868481 5.320953 7.647256 5.553522 4.650086 6.920408 7.848498 7.997778 8.830448 7.630994 4.130101 3.983325 3.373531 5.042491 8.188992 8.575485 7.781193 6.446250 6.920267 8.995510 9.633076 8.318790 5.885534 6.776436 5.963325 3.428554 4.257481 2.173002 2.918203 3.404234 1.093537 5.388266 3.094199 2.168604 4.315237 0.000000 5.435751 6.435712 5.137948 5.227887 5.752077 6.221475 4.080173 4.582478 4.740935 4.616814 5.821112 4.276782 4.363208 3.638310 4.740068 5.301362 6.729551 7.768028 7.708089 6.599581 5.455953 7.043950 8.770329 8.664594 6.774162 4.649237 5.396944 4.719503 2.733024 3.807387 2.383019 6.525949 4.632861 1.393054 1.396862 5.986787 7.620400 4.483153 0.000000 5.494036 6.455974 4.639833 5.770492 4.923449 6.936929 4.846105 3.987856 3.513269 3.429144 4.458364 2.775200 5.586544 5.033471 6.185253 6.389275 5.918849 7.183829 7.504453 6.662658 4.860982 5.916154 8.062413 8.564361 7.157567 3.823185 5.330507 5.720769 3.264807 5.260970 3.812361 7.858954 6.374736 1.095705 3.399882 7.620423 8.920763 6.445973 2.158849 0.000000 5.939461 6.839746 6.168417 5.310809 6.947978 5.980407 4.185118 5.811065 6.381666 6.301475 7.461515 6.080333 3.877172 3.161080 3.803173 4.860351 7.800433 8.572119 8.165163 6.894392 6.468433 8.352290 9.629682 8.958846 6.725090 5.938655 5.960293 4.254089 3.428718 2.914270 2.171599 5.386749 3.092333 3.402751 1.093590 4.480515 6.443853 2.569477 2.169314 4.314217 0.000000 6.859781 7.100695 7.932775 6.124080 8.604656 5.958793 5.972342 8.329041 9.438126 9.776893 10.287182 9.266298 5.530063 5.809183 4.495453 6.246654 8.780407 8.772893 7.669319 6.435487 7.695688 9.753629 9.750940 7.888440 5.546812 7.892908 6.469873 3.822160 5.756101 3.387559 4.744077 2.157581 2.170509 7.446890 5.394119 1.091437 2.485297 2.516362 6.782472 8.540600 5.055207 0.000000 6.366656 7.399922 6.008356 6.069550 6.643634 7.029997 4.836448 5.285824 5.294220 4.963514 6.369664 4.879087 4.931661 4.039321 5.373468 5.769202 7.695486 8.778344 8.768423 7.680413 6.461547 7.929347 9.757613 9.731497 7.857210 5.601906 6.470964 5.755372 3.823186 4.742469 3.386410 7.447624 5.395094 2.156423 2.171491 6.782357 8.540528 5.057590 1.091486 2.483356 2.517799 7.484792 0.000000 2.932147 3.337331 3.281589 3.448562 3.524495 4.265784 3.497382 4.018375 4.833623 5.555747 5.501358 4.437163 4.485338 4.812019 4.376343 5.406858 3.794684 4.305293 3.794605 2.506463 2.505196 4.644763 5.396884 4.646598 2.606354 2.609132 1.550675 1.595893 1.597542 2.441579 2.442862 3.826641 3.761994 3.828179 3.762534 4.305274 4.713910 4.610432 4.307243 4.715598 4.610184 5.395968 5.398044 0.000000 3.926359 4.782154 3.353941 4.361531 3.627415 5.505412 3.714020 3.258372 3.397742 3.832796 4.311875 2.679480 4.688402 4.480047 5.059759 5.615600 4.412612 5.522311 5.622448 4.661262 3.143549 4.731311 6.508985 6.653301 5.102228 2.269826 3.338116 3.790232 1.334713 3.648412 2.411679 6.026533 4.950536 1.336598 2.814956 6.020761 7.047282 5.325606 2.407446 2.071120 3.908507 7.034938 3.378849 2.652984 0.000000 4.466936 4.475498 5.438561 4.426813 5.792909 4.582292 4.716573 6.235766 7.289229 7.938575 7.940562 7.029753 5.133703 5.658826 4.451590 5.965681 5.619671 5.511843 4.392026 3.123992 4.662196 6.653244 6.497190 4.705726 2.228797 5.114076 3.334614 1.336030 3.790827 2.413946 3.649928 1.335583 2.815801 6.026662 4.949528 2.407245 2.070044 3.909286 6.021196 7.048177 5.323451 3.378404 7.035289 2.651948 5.087370 0.000000 1.648523 2.081406 2.315619 2.332416 2.793560 3.178302 2.734465 3.204427 4.267947 5.022505 4.839276 4.158066 3.905826 4.448845 3.935368 4.654569 4.238189 4.749434 4.266463 3.067742 3.027484 5.026512 5.802020 5.072979 3.116008 3.048761 2.258995 2.306521 2.298082 3.090039 3.090067 4.256322 4.294123 4.235920 4.290723 4.769638 5.066873 5.114226 4.758801 5.041138 5.113798 5.819187 5.808670 1.307917 3.105530 3.127223 0.000000 C20H19BN3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.04269999999985 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:47nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s44;/rC:.1789,-1.1462,-2.0647;.7582,-.6676,-2.8553;.9133,-2.1754,-1.3131;-1.2783,-1.0096,-2.2146;2.1143,-2.1257,-1.1465;-1.8082,-.5243,-3.1865;-1.9571,-1.3872,-1.124;.1507,-3.1518,-.823;.8045,-4.0963,.0033;.0334,-4.8071,.3217;1.6004,-4.6195,-.5468;1.2422,-3.593,.8777;-3.3487,-1.1472,-1.1366;-3.7292,-1.52,-.1783;-3.5568,-.0702,-1.2323;-3.8357,-1.673,-1.9711;4.2306,.2839,.7843;4.7586,1.4367,.2104;3.8913,2.3734,-.3511;2.5284,2.1312,-.3261;2.8579,.0929,.7799;4.8716,-.4778,1.2278;5.8374,1.6044,.197;4.2625,3.2893,-.8115;1.7792,2.8135,-.7437;2.3676,-.7868,1.2059;2.0355,1.0097,.2368;-.5258,1.931,.0416;-.1852,-.1827,1.2808;-1.6892,1.5882,.7753;-1.4837,.3335,1.5195;-1.4988,3.8622,-.7046;-2.7975,2.4252,.7221;-.5779,-1.9515,2.677;-2.3463,-.354,2.3622;-2.6956,3.5891,-.0425;-1.3977,4.78,-1.2937;-3.7182,2.1929,1.2643;-1.8764,-1.5293,2.9529;-.1919,-2.8665,3.1399;-3.3588,.0063,2.565;-3.5323,4.2856,-.1207;-2.5076,-2.1124,3.626;.5126,.7258,.1673;.2555,-1.3027,1.8578;-.4355,3.0546,-.6756;.366,.0433,-.9387; 0.2102492 0.1914805 0.1477528 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 514 514 514 514 514 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1262.23768672068 -1262.23768672 1 0.7612 1.249770329926e+03 -8.278815529024e+03 3.096395717267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572320864 LenY= 1572055124 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. 0.7612 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14175 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.65D-14 1.00D-09 XBig12= 3.16D+02 6.10D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.65D-14 1.00D-09 XBig12= 5.27D+01 1.73D+00. 141 vectors produced by pass 2 Test12= 7.65D-14 1.00D-09 XBig12= 1.30D+00 1.81D-01. 141 vectors produced by pass 3 Test12= 7.65D-14 1.00D-09 XBig12= 2.49D-02 2.54D-02. 141 vectors produced by pass 4 Test12= 7.65D-14 1.00D-09 XBig12= 4.34D-04 2.36D-03. 141 vectors produced by pass 5 Test12= 7.65D-14 1.00D-09 XBig12= 4.83D-06 2.05D-04. 141 vectors produced by pass 6 Test12= 7.65D-14 1.00D-09 XBig12= 4.36D-08 1.55D-05. 95 vectors produced by pass 7 Test12= 7.65D-14 1.00D-09 XBig12= 3.89D-10 1.39D-06. 21 vectors produced by pass 8 Test12= 7.65D-14 1.00D-09 XBig12= 3.05D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 7.65D-14 1.00D-09 XBig12= 2.92D-14 1.32D-08. 2 vectors produced by pass 10 Test12= 7.65D-14 1.00D-09 XBig12= 3.66D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1108 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.46 Bohr**3. 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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 -436.4864 18.7955 36.9706 42.0605 47.2543 63.7141 69.9204 72.6245 76.8076 99.8965 107.8740 113.7203 128.5669 140.0976 146.0638 183.0797 186.2299 197.1303 203.6849 211.9647 254.9779 264.2239 287.1514 305.6952 331.7842 382.1911 404.5122 413.4355 420.3477 430.5619 438.4677 463.8236 480.6580 502.8951 602.0955 620.1276 625.5986 633.0800 650.9326 665.0295 674.2703 685.0073 696.0366 716.3800 725.1226 741.0593 777.9626 793.1777 797.0328 802.4816 814.3674 842.6230 854.7878 888.4364 889.1170 906.6266 913.6760 944.5868 971.0159 974.7655 986.1895 1014.2541 1017.2211 1024.6890 1036.8565 1050.6657 1054.4957 1072.5942 1081.2886 1086.3587 1089.3919 1092.3535 1121.1081 1126.7957 1132.9785 1141.6127 1145.3346 1157.3656 1174.6910 1184.1543 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AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:47nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s44;/rC:-.1729,-1.1528,2.06;-.7532,-.6789,2.8527;-.9041,-2.1823,1.3059;1.2839,-1.0112,2.2089;-2.1055,-2.1366,1.1406;1.8129,-.527,3.1819;1.963,-1.3827,1.1164;-.1384,-3.1543,.8118;-.7894,-4.0985,-.0169;-.016,-4.8054,-.3383;-1.5827,-4.6265,.5324;-1.2299,-3.5941,-.8892;3.3537,-1.1374,1.1284;3.7346,-1.5056,.1686;3.5578,-.0599,1.2274;3.8435,-1.664,1.9607;-4.233,.2711,-.7802;-4.7647,1.4201,-.2021;-3.9004,2.3582,.3616;-2.5366,2.1213,.3344;-2.8595,.0853,-.7778;-4.8714,-.4916,-1.2256;-5.8441,1.5835,-.187;-4.2746,3.2711,.8253;-1.7896,2.8051,.7535;-2.3663,-.7912,-1.2071;-2.04,1.0034,-.2326;.518,1.9339,-.037;.1841,-.1771,-1.2827;1.6819,1.5979,-.7729;1.4804,.3448,-1.521;1.4844,3.8663,.7145;2.787,2.4389,-.7182;.5821,-1.9399,-2.6849;2.3448,-.3367,-2.3668;2.6815,3.5999,.0503;1.3804,4.7818,1.3067;3.7081,2.2119,-1.2621;1.8788,-1.5119,-2.9608;.1992,-2.8549,-3.1504;3.3556,.0281,-2.5694;3.5156,4.2993,.1299;2.5114,-2.0904,-3.6364;-.516,.7251,-.1656;-.2529,-1.2969,-1.8629;.4241,3.0548,.684;-.3657,.0396,.9381; Gaussian 16 10-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 135 C1[X(C20H19BN3O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.04269999999985 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:47nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s44;/rC:-.1729,-1.1528,2.06;-.7532,-.6789,2.8527;-.9041,-2.1823,1.3059;1.2839,-1.0112,2.2089;-2.1055,-2.1366,1.1406;1.8129,-.527,3.1819;1.963,-1.3827,1.1164;-.1384,-3.1543,.8118;-.7894,-4.0985,-.0169;-.016,-4.8054,-.3383;-1.5827,-4.6265,.5324;-1.2299,-3.5941,-.8892;3.3537,-1.1374,1.1284;3.7346,-1.5056,.1686;3.5578,-.0599,1.2274;3.8435,-1.664,1.9607;-4.233,.2711,-.7802;-4.7647,1.4201,-.2021;-3.9004,2.3582,.3616;-2.5366,2.1213,.3344;-2.8595,.0853,-.7778;-4.8714,-.4916,-1.2256;-5.8441,1.5835,-.187;-4.2746,3.2711,.8253;-1.7896,2.8051,.7535;-2.3663,-.7912,-1.2071;-2.04,1.0034,-.2326;.518,1.9339,-.037;.1841,-.1771,-1.2827;1.6819,1.5979,-.7729;1.4804,.3448,-1.521;1.4844,3.8663,.7145;2.787,2.4389,-.7182;.5821,-1.9399,-2.6849;2.3448,-.3367,-2.3668;2.6815,3.5999,.0503;1.3804,4.7818,1.3067;3.7081,2.2119,-1.2621;1.8788,-1.5119,-2.9608;.1992,-2.8549,-3.1504;3.3556,.0281,-2.5694;3.5156,4.2993,.1299;2.5114,-2.0904,-3.6364;-.516,.7251,-.1656;-.2529,-1.2969,-1.8629;.4241,3.0548,.684;-.3657,.0396,.9381; chk=23_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1293 A 1134 A 1134 1751 1293 99 98 2670.4552229744 47 47 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0434278644 0.000000 1.090689 0.000000 1.470834 2.162352 0.000000 1.471275 2.162100 2.640957 0.000000 2.355429 2.623917 1.213541 3.727742 0.000000 2.365105 2.591587 3.693478 1.208659 4.702290 0.000000 2.346379 3.299652 2.982588 1.338917 4.137851 2.240673 0.000000 2.359056 3.266586 1.332336 2.927064 2.239025 4.040690 2.765368 0.000000 3.656604 4.464230 2.331206 4.334093 2.630753 5.455222 4.029380 1.414959 0.000000 4.372442 5.268200 3.220661 4.751240 3.698066 5.834472 4.212821 2.015940 1.095997 0.000000 4.048219 4.653563 2.651966 4.909094 2.615892 5.946107 4.841077 2.081284 1.099938 1.801321 0.000000 3.971784 4.767327 2.630114 4.752801 2.647826 5.936268 4.371236 2.068421 1.099775 1.801257 1.792043 0.000000 3.647681 4.477759 4.387788 2.338288 5.549933 2.638814 1.412230 4.045093 5.219686 5.192327 6.074344 5.578144 0.000000 4.355604 5.294218 4.823850 3.227006 5.954010 3.705480 2.013017 4.258190 5.217696 5.021229 6.176313 5.488834 1.096338 0.000000 3.975703 4.648629 4.941627 2.653105 6.032687 2.661366 2.074936 4.838347 6.062715 6.143535 6.911012 6.316043 1.101136 1.800655 0.000000 4.050075 4.784959 4.820532 2.653180 6.023836 2.628190 2.080427 4.404118 5.594750 5.481723 6.345118 6.130791 1.099918 1.802391 1.786770 0.000000 5.155405 5.119544 4.631628 6.404298 3.743357 7.272386 6.687458 5.570730 5.615511 6.614290 5.721297 4.895849 7.948872 8.218219 8.052068 8.745647 0.000000 5.728949 5.461666 5.491354 6.950495 4.639416 7.648980 7.406454 6.584464 6.803812 7.831052 6.872103 6.173189 8.615080 8.996398 8.573056 9.396275 1.391836 0.000000 5.394982 5.033393 5.521399 6.453095 4.902275 6.994299 6.995954 6.689022 7.177114 8.179016 7.361238 6.642724 8.088867 8.559194 7.888050 8.871488 2.402221 1.394600 0.000000 4.391398 4.166989 4.704238 5.284189 4.354962 5.834369 5.756389 5.814729 6.470097 7.401727 6.817798 5.989172 6.778356 7.246425 6.534301 7.594698 2.746513 2.396610 1.384433 0.000000 4.099252 4.266325 3.647925 5.224048 3.030838 6.155102 5.385126 4.519544 4.729558 5.674328 5.054544 4.025640 6.613081 6.849010 6.724828 7.449133 1.385979 2.396419 2.747340 2.342336 0.000000 5.771336 5.798942 5.000622 7.067826 3.994416 8.006708 7.279335 5.800216 5.579758 6.555275 5.568095 4.795729 8.579734 8.777031 8.789507 9.352919 1.089814 2.171062 3.403496 3.835663 2.140410 0.000000 6.685756 6.346398 6.388599 7.955016 5.438730 8.627531 8.452746 7.483329 7.606912 8.649229 7.565874 6.970781 9.681677 10.070850 9.648721 10.440774 2.161114 1.091867 2.163176 3.391258 3.391444 2.516157 0.000000 6.157847 5.666900 6.428923 7.151873 5.835090 7.552263 7.787801 7.641599 8.195566 9.204358 8.348964 7.703275 8.815790 9.348561 8.520757 9.568064 3.402926 2.173058 1.090147 2.140895 3.836907 4.326746 2.517210 0.000000 4.470477 4.197512 5.095405 5.111588 4.966884 5.475177 5.634784 6.184137 7.018058 7.890319 7.437767 6.630284 6.491351 7.031437 6.085001 7.291210 3.839731 3.417964 2.192858 1.096009 3.299493 4.927752 4.337739 2.529301 0.000000 3.951727 4.370062 3.223119 5.004211 2.718507 6.066227 4.948933 3.824149 3.852514 4.732135 4.283692 3.041163 6.188187 6.294799 6.446449 7.025585 2.189738 3.413492 3.838372 3.299696 1.093518 2.523044 4.333036 4.926928 4.136397 0.000000 3.659443 3.742410 3.715680 4.590018 3.427846 5.370834 4.851562 4.689744 5.257434 6.152308 5.700102 4.714301 5.960560 6.308951 5.881986 6.822148 2.375977 2.756496 2.376847 1.348226 1.346018 3.352351 3.848359 3.354794 2.069037 2.068077 0.000000 3.795064 4.097969 4.557288 3.782083 4.983832 4.253679 3.797093 5.200060 6.172467 6.767126 6.912041 5.860005 4.339645 4.713703 3.848917 5.290986 5.088112 5.310173 4.456564 3.082839 3.920885 6.028422 6.373536 5.049786 2.590155 4.136961 2.728992 0.000000 3.500451 4.269904 3.450461 3.754517 3.867102 4.765222 3.220775 3.654354 4.234053 4.727884 5.119910 3.718846 4.096558 4.059165 4.206606 5.110874 4.468122 5.311275 5.080852 3.911589 3.096357 5.065687 6.375001 6.017819 4.115253 2.624426 2.728260 2.473773 0.000000 4.362595 4.925337 5.029782 3.982086 5.652644 4.491398 3.540107 5.329885 6.255199 6.638801 7.148756 5.953843 3.727216 3.838199 3.204450 4.773383 6.061815 6.474218 5.746892 4.392731 4.786615 6.893244 7.548790 6.390080 3.979764 4.720582 3.807595 1.417430 2.377742 0.000000 4.219040 5.016655 4.479230 3.973637 5.108854 4.794553 3.189540 4.506208 5.211245 5.492021 6.189752 4.822794 3.567330 3.370475 3.468863 4.662803 5.761651 6.472787 6.045754 4.768176 4.410694 6.413483 7.547383 6.869386 4.681845 4.023193 3.806225 2.377796 1.417553 1.473278 0.000000 5.454209 5.498909 6.529963 5.105206 7.007415 5.049438 5.286021 7.206320 8.315214 8.863279 9.031518 8.099140 5.357507 5.849672 4.469559 6.140239 6.917210 6.773105 5.603075 4.399786 5.949104 7.946812 7.728577 5.790676 3.441912 6.341334 4.638339 2.287533 4.693450 2.719756 4.171173 0.000000 5.420353 5.916549 6.251180 4.767638 6.951803 4.995572 4.318481 6.494824 7.484690 7.776990 8.401149 7.249969 4.064643 4.152530 3.259336 5.012623 7.347349 7.637579 6.774485 5.436013 6.117679 8.215700 8.689685 7.276032 4.821350 6.101603 5.059318 2.422298 3.733284 1.389868 2.595655 2.405542 0.000000 4.868719 5.834283 4.265469 5.030409 4.679406 6.158771 4.082640 3.771117 3.695867 3.751793 4.717622 3.040472 4.782010 4.274295 5.262622 5.682846 5.630338 6.785399 6.917185 5.944415 4.425250 5.828222 7.742757 7.941232 6.321568 3.492339 4.642476 4.692711 2.287333 4.169027 2.716813 6.788329 5.282393 0.000000 5.157670 6.079293 5.239282 4.745244 5.945302 5.577300 3.656851 4.920207 5.431068 5.445878 6.498719 5.056903 3.724981 3.118645 3.803382 4.768095 6.793599 7.636518 7.328601 6.096421 5.457758 7.307547 8.688889 8.186638 6.058036 4.872956 5.057382 3.730996 2.422608 2.592716 1.388072 5.281958 3.258434 2.403855 0.000000 5.897054 6.161135 6.918642 5.279689 7.550648 5.252866 5.145768 7.358721 8.444959 8.836115 9.278502 8.242285 4.904751 5.214326 3.943038 5.719144 7.718870 7.762818 6.705225 5.431047 6.613682 8.684226 8.764067 7.006833 4.595356 6.807601 5.395791 2.732052 4.720139 2.384354 3.808906 1.394714 1.396250 6.525185 4.631645 0.000000 6.180600 6.063186 7.329269 5.863600 7.748800 5.646820 6.194844 8.095237 9.236866 9.827030 9.894269 9.043837 6.242027 6.809472 5.309354 6.931292 7.497473 7.165196 5.886748 4.833944 6.661753 8.561972 8.040795 5.873048 3.776586 7.170465 5.323980 3.264956 5.720748 3.814855 5.262454 1.095310 3.401116 7.858189 6.373615 2.160620 0.000000 6.117184 6.722478 6.868481 5.320953 7.647256 5.553522 4.650086 6.920408 7.848498 7.997778 8.830448 7.630994 4.130101 3.983325 3.373531 5.042491 8.188992 8.575485 7.781193 6.446250 6.920267 8.995510 9.633076 8.318790 5.885534 6.776436 5.963325 3.428554 4.257481 2.173002 2.918203 3.404234 1.093537 5.388266 3.094199 2.168604 4.315237 0.000000 5.435751 6.435712 5.137948 5.227887 5.752077 6.221475 4.080173 4.582478 4.740935 4.616814 5.821112 4.276782 4.363208 3.638310 4.740068 5.301362 6.729551 7.768028 7.708089 6.599581 5.455953 7.043950 8.770329 8.664594 6.774162 4.649237 5.396944 4.719503 2.733024 3.807387 2.383019 6.525949 4.632861 1.393054 1.396862 5.986787 7.620400 4.483153 0.000000 5.494036 6.455974 4.639833 5.770492 4.923449 6.936929 4.846105 3.987856 3.513269 3.429144 4.458364 2.775200 5.586544 5.033471 6.185253 6.389275 5.918849 7.183829 7.504453 6.662658 4.860982 5.916154 8.062413 8.564361 7.157567 3.823185 5.330507 5.720769 3.264807 5.260970 3.812361 7.858954 6.374736 1.095705 3.399882 7.620423 8.920763 6.445973 2.158849 0.000000 5.939461 6.839746 6.168417 5.310809 6.947978 5.980407 4.185118 5.811065 6.381666 6.301475 7.461515 6.080333 3.877172 3.161080 3.803173 4.860351 7.800433 8.572119 8.165163 6.894392 6.468433 8.352290 9.629682 8.958846 6.725090 5.938655 5.960293 4.254089 3.428718 2.914270 2.171599 5.386749 3.092333 3.402751 1.093590 4.480515 6.443853 2.569477 2.169314 4.314217 0.000000 6.859781 7.100695 7.932775 6.124080 8.604656 5.958793 5.972342 8.329041 9.438126 9.776893 10.287182 9.266298 5.530063 5.809183 4.495453 6.246654 8.780407 8.772893 7.669319 6.435487 7.695688 9.753629 9.750940 7.888440 5.546812 7.892908 6.469873 3.822160 5.756101 3.387559 4.744077 2.157581 2.170509 7.446890 5.394119 1.091437 2.485297 2.516362 6.782472 8.540600 5.055207 0.000000 6.366656 7.399922 6.008356 6.069550 6.643634 7.029997 4.836448 5.285824 5.294220 4.963514 6.369664 4.879087 4.931661 4.039321 5.373468 5.769202 7.695486 8.778344 8.768423 7.680413 6.461547 7.929347 9.757613 9.731497 7.857210 5.601906 6.470964 5.755372 3.823186 4.742469 3.386410 7.447624 5.395094 2.156423 2.171491 6.782357 8.540528 5.057590 1.091486 2.483356 2.517799 7.484792 0.000000 2.932147 3.337331 3.281589 3.448562 3.524495 4.265784 3.497382 4.018375 4.833623 5.555747 5.501358 4.437163 4.485338 4.812019 4.376343 5.406858 3.794684 4.305293 3.794605 2.506463 2.505196 4.644763 5.396884 4.646598 2.606354 2.609132 1.550675 1.595893 1.597542 2.441579 2.442862 3.826641 3.761994 3.828179 3.762534 4.305274 4.713910 4.610432 4.307243 4.715598 4.610184 5.395968 5.398044 0.000000 3.926359 4.782154 3.353941 4.361531 3.627415 5.505412 3.714020 3.258372 3.397742 3.832796 4.311875 2.679480 4.688402 4.480047 5.059759 5.615600 4.412612 5.522311 5.622448 4.661262 3.143549 4.731311 6.508985 6.653301 5.102228 2.269826 3.338116 3.790232 1.334713 3.648412 2.411679 6.026533 4.950536 1.336598 2.814956 6.020761 7.047282 5.325606 2.407446 2.071120 3.908507 7.034938 3.378849 2.652984 0.000000 4.466936 4.475498 5.438561 4.426813 5.792909 4.582292 4.716573 6.235766 7.289229 7.938575 7.940562 7.029753 5.133703 5.658826 4.451590 5.965681 5.619671 5.511843 4.392026 3.123992 4.662196 6.653244 6.497190 4.705726 2.228797 5.114076 3.334614 1.336030 3.790827 2.413946 3.649928 1.335583 2.815801 6.026662 4.949528 2.407245 2.070044 3.909286 6.021196 7.048177 5.323451 3.378404 7.035289 2.651948 5.087370 0.000000 1.648523 2.081406 2.315619 2.332416 2.793560 3.178302 2.734465 3.204427 4.267947 5.022505 4.839276 4.158066 3.905826 4.448845 3.935368 4.654569 4.238189 4.749434 4.266463 3.067742 3.027484 5.026512 5.802020 5.072979 3.116008 3.048761 2.258995 2.306521 2.298082 3.090039 3.090067 4.256322 4.294123 4.235920 4.290723 4.769638 5.066873 5.114226 4.758801 5.041138 5.113798 5.819187 5.808670 1.307917 3.105530 3.127223 0.000000 C20H19BN3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.04269999999985 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:47nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s44;/rC:.1789,-1.1462,-2.0647;.7582,-.6676,-2.8553;.9133,-2.1754,-1.3131;-1.2783,-1.0096,-2.2146;2.1143,-2.1257,-1.1465;-1.8082,-.5243,-3.1865;-1.9571,-1.3872,-1.124;.1507,-3.1518,-.823;.8045,-4.0963,.0033;.0334,-4.8071,.3217;1.6004,-4.6195,-.5468;1.2422,-3.593,.8777;-3.3487,-1.1472,-1.1366;-3.7292,-1.52,-.1783;-3.5568,-.0702,-1.2323;-3.8357,-1.673,-1.9711;4.2306,.2839,.7843;4.7586,1.4367,.2104;3.8913,2.3734,-.3511;2.5284,2.1312,-.3261;2.8579,.0929,.7799;4.8716,-.4778,1.2278;5.8374,1.6044,.197;4.2625,3.2893,-.8115;1.7792,2.8135,-.7437;2.3676,-.7868,1.2059;2.0355,1.0097,.2368;-.5258,1.931,.0416;-.1852,-.1827,1.2808;-1.6892,1.5882,.7753;-1.4837,.3335,1.5195;-1.4988,3.8622,-.7046;-2.7975,2.4252,.7221;-.5779,-1.9515,2.677;-2.3463,-.354,2.3622;-2.6956,3.5891,-.0425;-1.3977,4.78,-1.2937;-3.7182,2.1929,1.2643;-1.8764,-1.5293,2.9529;-.1919,-2.8665,3.1399;-3.3588,.0063,2.565;-3.5323,4.2856,-.1207;-2.5076,-2.1124,3.626;.5126,.7258,.1673;.2555,-1.3027,1.8578;-.4355,3.0546,-.6756;.366,.0433,-.9387; 0.2102492 0.1914805 0.1477528 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1282 1282 1282 1282 1282 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1262.96737913251 -1263.28400615102 -0.316627018511 -1263.61065201024 -0.326645859226 -1263.61100999392 -0.000357983673 -1263.61106974985 -0.000059755934 -1263.61109866204 -0.000028912184 -1263.61110005590 -0.000001393860 -1263.61110055260 -0.000000496701 -1263.61110070443 -0.000000151831 -1263.61110076709 -0.000000062666 -1263.61110078848 -0.000000021387 -1263.61110079400 -0.000000005515 -1263.61110079566 -0.000000001665 -1263.61110079641 -0.000000000745 -1263.61110079670 -0.000000000294 -1263.61110079685 -0.000000000154 -1263.61110079692 -0.000000000065 -1263.61110080 17 0.7610 1.257282785256e+03 -8.288830914483e+03 3.097525233319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569492768 LenY= 1567819626 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. 0.7610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C O O O O C H H H C H H H C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 1 0.09582 -0.00937 -0.02722 -0.02746 0.00815 0.01096 -0.00441 0.00266 -0.00026 0.00001 0.00057 0.00068 -0.00065 0.00004 0.00049 0.00027 -0.00283 0.00268 -0.00270 0.00273 0.00332 0.00026 -0.00056 0.00025 -0.00054 -0.00058 -0.00904 -0.00445 -0.00804 0.00184 0.00136 -0.00255 -0.00187 -0.00225 -0.00148 0.00195 0.00018 0.00023 0.00154 0.00015 0.00015 -0.00044 -0.00035 0.04812 0.00076 0.00133 0.00446 107.71678 -41.89308 -30.60084 -30.86726 -4.93951 -6.64465 2.67355 -1.60972 -0.29761 0.04955 2.53509 3.01869 -0.72596 0.17320 2.18769 1.20557 -3.18133 3.01270 -3.03654 3.07390 3.72713 1.15464 -2.48332 1.13168 -2.42044 -2.57628 -2.92157 -5.00135 -9.03387 2.07404 1.52344 -2.86212 -2.10059 -2.53363 -1.66606 2.19683 0.82183 1.04528 1.73517 0.65100 0.66076 -1.95496 -1.56431 69.02084 0.24707 0.43032 19.94370 38.43603 -14.94849 -10.91914 -11.01421 -1.76254 -2.37098 0.95399 -0.57439 -0.10619 0.01768 0.90458 1.07715 -0.25904 0.06180 0.78062 0.43018 -1.13518 1.07501 -1.08351 1.09684 1.32993 0.41201 -0.88611 0.40381 -0.86367 -0.91928 -1.04249 -1.78461 -3.22351 0.74007 0.54360 -1.02128 -0.74954 -0.90406 -0.59449 0.78388 0.29325 0.37298 0.61915 0.23229 0.23577 -0.69758 -0.55818 24.62835 0.08816 0.15355 7.11641 35.93045 -13.97403 -10.20734 -10.29621 -1.64764 -2.21642 0.89180 -0.53694 -0.09927 0.01653 0.84561 1.00693 -0.24215 0.05777 0.72974 0.40214 -1.06118 1.00493 -1.01288 1.02534 1.24324 0.38515 -0.82835 0.37749 -0.80737 -0.85935 -0.97453 -1.66827 -3.01337 0.69183 0.50816 -0.95470 -0.70068 -0.84513 -0.55574 0.73278 0.27413 0.34867 0.57879 0.21715 0.22040 -0.65210 -0.52180 23.02288 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3.94985 3.95261 3.96225 3.96580 3.97552 3.97895 3.98529 3.99800 4.00175 4.00797 4.01311 4.01847 4.02600 4.03324 4.03665 4.04057 4.04469 4.05229 4.05303 4.06010 4.06847 4.07016 4.07661 4.08464 4.09489 4.10514 4.10857 4.11979 4.12714 4.13457 4.13676 4.14484 4.15176 4.15540 4.16611 4.17614 4.18145 4.18504 4.19781 4.20111 4.20294 4.20613 4.21301 4.21855 4.22530 4.22554 4.23057 4.23804 4.24364 4.24956 4.25636 4.25947 4.26860 4.27562 4.28614 4.28906 4.29456 4.30735 4.31466 4.32145 4.32486 4.33886 4.34252 4.34374 4.34753 4.35949 4.36280 4.36539 4.37229 4.37353 4.39741 4.40171 4.40978 4.41225 4.41658 4.42631 4.42750 4.43161 4.43602 4.45695 4.47622 4.47832 4.49049 4.49327 4.49872 4.50142 4.50707 4.52053 4.52599 4.53834 4.54172 4.54571 4.55736 4.57475 4.59170 4.59689 4.60372 4.60630 4.61666 4.62784 4.63056 4.63977 4.64174 4.64778 4.65982 4.66581 4.67058 4.67425 4.68373 4.68970 4.70021 4.70624 4.71577 4.72684 4.72880 4.73523 4.74063 4.74754 4.77368 4.78494 4.80042 4.80613 4.80999 4.81296 4.82471 4.83681 4.84276 4.86099 4.87034 4.88007 4.90245 4.91442 4.92359 4.93542 4.94732 4.95695 4.96329 4.97326 4.99169 5.00138 5.00584 5.02021 5.02578 5.02759 5.03083 5.03960 5.04648 5.05844 5.06176 5.07663 5.08944 5.09224 5.10424 5.11007 5.11442 5.13218 5.13325 5.14326 5.14643 5.16234 5.16837 5.17782 5.19220 5.19648 5.20415 5.20801 5.21529 5.22972 5.23499 5.24025 5.24870 5.26120 5.26438 5.27593 5.28293 5.28815 5.29294 5.29415 5.29907 5.30426 5.31072 5.31254 5.31562 5.32636 5.33208 5.34450 5.34897 5.35799 5.36294 5.37102 5.38091 5.39035 5.41383 5.42212 5.43164 5.44085 5.45611 5.46060 5.46858 5.48050 5.48891 5.49461 5.50062 5.50315 5.50878 5.52159 5.53453 5.54686 5.55078 5.56082 5.57766 5.59163 5.60325 5.60589 5.62146 5.62745 5.63337 5.63884 5.64704 5.66716 5.67928 5.68998 5.69773 5.70833 5.72027 5.72805 5.73539 5.75525 5.77392 5.77712 5.79977 5.81451 5.82812 5.84318 5.89127 5.93069 5.94627 5.95307 5.96571 6.00358 6.01498 6.05321 6.08967 6.09253 6.10313 6.10701 6.14373 6.17233 6.18848 6.19749 6.20191 6.22749 6.25330 6.25790 6.27200 6.31148 6.31610 6.33798 6.38372 6.41036 6.46354 6.50203 6.54375 6.57720 6.60671 6.64062 6.68145 6.73107 6.78140 6.83618 6.84904 6.86708 6.88305 6.90381 6.94538 6.98997 7.02566 7.07782 7.09497 7.14876 7.18968 7.20955 7.29166 7.32980 7.52866 7.55355 7.60070 7.62543 16.04519 23.05384 23.11457 23.19662 23.21833 23.23721 23.25303 23.27365 23.28023 23.30779 23.39138 23.42294 23.48046 23.50198 23.59013 23.64546 23.67741 23.74340 23.78024 23.89277 23.96561 32.82606 32.94453 33.08124 44.13389 44.16479 44.41174 44.52101 2-A. 2.4997 1.2950 4.1423 5.0084 -126.5350 -148.2259 -172.3808 8.0290 -6.6820 -7.6031 22.5122 0.8214 -23.3336 8.0290 -6.6820 -7.6031 71.3552 -44.0425 20.7116 -1.1680 48.8214 32.7714 11.5509 -26.2180 -7.2562 -9.6987 -4087.4601 -3961.9783 -2417.8074 189.6856 36.6904 -40.6333 -105.7561 -114.2009 -30.2941 -1382.7883 -1228.6867 -1062.7598 -49.6710 2.2698 21.5843 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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) GINC-NODO02 NSF 2024-07-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1263.6111008 S2=0.761031 S2-1=0. 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