Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 76 77 398 (5D, 7F) def2SVP 114 114 C1[X(C18H18BN2O)] C1[X(C18H18BN2O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 271.0163999999999 0 2 AuxInfo=1/0/N:9,12,5,7,6,8,39,37,19,20,3,4,1,2,18,17,25,23;27,32,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);/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;1.3,3.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHC3HC3HOCHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;s27;s27;s29;s29;s31;s32;s32;s32;s27;s2s7;s37;s1s5;s39;/rC:-1.4245,-1.1235,-.0609;-.4142,1.0615,-.5039;-2.4298,-.1045,-.0392;-1.8256,1.2021,-.3109;-3.1777,-2.7561,.4066;-3.7691,-.4149,.2102;-.3017,3.4723,-.8552;-2.4474,2.4518,-.3865;-4.1472,-1.7398,.4308;-3.4779,-3.7949,.5788;-4.5257,.377,.2288;-1.6892,3.5884,-.6641;.292,4.3686,-1.0626;-3.5281,2.5421,-.2315;-5.1955,-1.9869,.6233;-2.1715,4.5686,-.7277;-.0255,-.4437,-.2789;1.2061,-1.1868,-1.0021;3.1086,-2.4649,-.8909;3.4519,-1.3005,-1.4664;3.7288,-3.3451,-.7244;4.4188,-1.0044,-1.8713;2.4073,-.3684,-1.2797;2.2546,.2801,-2.0446;1.8313,-2.338,-.3101;1.2515,-3.1692,-.3355;.6208,-.3763,1.8606;.4324,-1.4418,1.9973;1.9278,.0268,1.8893;2.7481,-.6728,1.6905;2.2662,1.3437,1.9529;3.4592,1.67,1.3043;3.4312,1.3567,.2462;3.5875,2.7604,1.3697;4.3332,1.1847,1.7863;-.1667,.3157,2.1689;.3223,2.2304,-.7696;1.4081,2.1679,-.8919;-1.8399,-2.4474,.1687;-1.1032,-3.2603,.1697; /usr/local/CompChem/Gaussian/g16/g16 Output=29_OMe_TS.log chk=29_OMe_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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 12 1 12 1 16 12 1 1 1 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 0 1 0 1 0 0 1 1 1 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 25 27 27 27 29 29 31 32 32 32 37 39 3 17 39 4 17 37 4 6 8 9 10 39 9 11 12 13 37 12 14 15 16 18 27 23 25 20 21 25 22 23 24 26 28 29 36 30 31 32 33 34 35 38 40 1.4315 1.5707 1.4065 1.4314 1.5708 1.4069 1.465 1.3973 1.3979 1.4048 1.0949 1.3934 1.3953 1.0953 1.4053 1.0949 1.3925 1.3942 1.0954 1.0941 1.0942 1.61 2.236 1.4798 1.4816 1.3434 1.0895 1.4088 1.0893 1.4124 1.0144 1.0138 1.0906 1.3681 1.0927 1.0963 1.3612 1.3966 1.104 1.0998 1.1098 1.0945 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 17 17 17 28 28 29 27 27 30 29 31 31 31 33 33 34 2 2 7 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 27 27 27 29 29 29 31 32 32 32 32 32 32 37 37 37 39 39 39 17 39 39 17 37 37 4 6 6 3 8 8 10 39 39 9 11 11 13 37 37 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 24 19 26 26 28 29 36 29 36 36 30 31 31 32 33 34 35 34 35 35 7 38 38 5 40 40 108.6369 117.3963 133.8796 108.5901 117.388 133.9205 110.0237 121.181 128.7949 110.1243 121.2721 128.6033 119.6303 120.3452 120.0242 119.9215 120.2989 119.779 119.5685 120.5143 119.9142 119.8431 120.3179 119.8387 119.8199 120.0538 120.1263 119.7785 120.0844 120.1363 102.3671 122.9544 97.914 124.5595 100.3536 102.8625 116.7394 118.1437 100.0669 128.3266 109.2807 121.7271 128.4389 109.0506 121.7484 105.0774 111.8902 115.6936 105.0725 112.5852 115.7461 92.3225 107.7616 94.6321 116.7642 117.3096 119.7356 121.535 121.5691 116.0976 114.6229 110.9272 107.6795 111.6465 109.9536 108.1903 108.4116 121.199 119.5366 119.2533 121.3328 119.9528 118.713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 39 39 3 3 3 39 39 39 3 3 17 17 17 17 37 37 4 4 4 37 37 37 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 39 39 9 9 10 10 3 3 11 11 13 13 37 37 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 1 1 2 2 2 18 18 18 17 17 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 22 22 17 17 28 28 36 36 27 30 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 27 27 27 27 27 27 29 29 31 31 31 3 3 3 3 17 17 17 17 17 17 39 39 39 39 4 4 4 4 17 17 17 17 17 17 37 37 37 37 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 39 39 39 39 9 9 9 9 12 12 12 12 37 37 37 37 12 12 12 12 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 29 29 29 29 29 29 31 31 32 32 32 4 6 4 6 2 18 27 2 18 27 5 40 5 40 3 8 3 8 1 18 27 1 18 27 7 38 7 38 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 40 1 40 5 15 5 15 8 16 8 16 2 38 2 38 7 16 7 16 23 25 23 25 23 25 28 29 36 28 29 36 28 29 36 20 24 20 24 19 26 19 26 22 23 22 23 18 26 18 26 18 24 18 24 30 31 30 31 30 31 32 32 33 34 35 3.5793 -176.6209 -179.3466 0.4533 -4.9563 -151.4925 97.5321 178.6484 32.1121 -78.8632 0.0667 -179.4906 176.2192 -3.3381 -2.8437 176.9855 -179.6908 0.1384 4.6748 150.4923 -95.8901 -179.2128 -33.3953 80.2223 -0.6785 178.0991 -176.5282 2.2494 -0.4693 179.7175 179.7504 -0.0628 -0.6176 179.6637 179.1411 -0.5775 0.4677 -179.716 -179.7375 0.0788 -179.9205 0.1418 0.2596 -179.6781 -0.4212 179.1415 179.7596 -0.6777 0.2552 -179.8072 179.9753 -0.0871 -179.3534 0.3062 0.0091 179.6687 0.6178 -178.1632 179.9781 1.1971 -0.5426 179.798 179.6402 -0.0192 172.9498 -67.6125 33.7955 153.2332 -78.6084 40.8293 52.7012 171.7949 -64.9421 156.8954 -84.0109 39.2521 -73.8171 45.2766 168.5396 160.4714 -73.2189 31.7256 158.0352 -159.5206 73.6635 -31.6987 -158.5146 -0.5949 -170.5884 170.0521 0.0586 20.8838 145.7353 -167.7369 -42.8853 -21.0047 -144.9294 168.2051 44.2804 -80.352 89.0148 21.7243 -168.9089 173.3501 -17.2832 -148.0369 21.877 56.0229 176.3782 -64.7305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 420 A 398 A 676 420 1705.5361265543 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05562 0.00169 0.00480 0.00495 0.00557 0.00779 0.00841 0.00910 0.01117 0.01284 0.01422 0.01445 0.01502 0.01759 0.01810 0.01839 0.01930 0.02123 0.02187 0.02229 0.02318 0.02364 0.02491 0.02548 0.02620 0.02628 0.02839 0.02882 0.02985 0.02990 0.03030 0.03602 0.04088 0.04262 0.04752 0.05117 0.05674 0.06677 0.06965 0.08541 0.08675 0.09211 0.09696 0.10046 0.10269 0.10606 0.10865 0.11028 0.11407 0.11690 0.12121 0.12124 0.12228 0.12283 0.12328 0.13349 0.13778 0.15332 0.16585 0.18916 0.19032 0.19041 0.19060 0.19199 0.19338 0.19698 0.20748 0.20833 0.21603 0.22056 0.22462 0.24040 0.25107 0.25783 0.27260 0.27567 0.30723 0.32183 0.33225 0.33584 0.34372 0.34743 0.35203 0.35630 0.35718 0.35807 0.35823 0.35917 0.36048 0.36110 0.36212 0.36426 0.36547 0.37038 0.37409 0.37765 0.38999 0.40002 0.41601 0.42010 0.42086 0.44798 0.44953 0.45248 0.46684 0.47279 0.47547 0.48151 0.48438 0.51263 0.51418 0.51721 0.56665 0.58968 7.923129368e-09 -2.58369521e-08 Linear search 1 2 0.00017450 0.00000002 0.00000001 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 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 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 2.68262 2.98107 2.64394 2.68150 2.98836 2.64095 2.79369 2.63375 2.63524 2.63969 2.06557 2.64141 2.64046 2.06618 2.64108 2.06567 2.63908 2.63795 2.06637 2.06484 2.06486 2.92933 4.28378 2.55349 2.55993 2.56691 2.05063 2.60709 2.05067 2.60762 1.93340 1.91469 2.06218 2.59080 2.06144 2.07667 2.60225 2.65449 2.09138 2.07466 2.08387 2.06782 2.07236 1.87974 2.06894 2.33395 1.87632 2.06900 2.33758 1.92959 2.11074 2.24285 1.93294 2.11277 2.23747 2.09011 2.09694 2.09609 2.08499 2.10628 2.09191 2.08863 2.10107 2.09347 2.08354 2.10618 2.09347 2.10045 2.09160 2.09113 2.09805 2.09277 2.09236 1.80522 2.11324 1.84250 2.14075 1.74728 1.75496 2.23220 2.22338 1.82726 2.28337 1.85553 2.14427 2.27857 1.86220 2.14242 1.93862 2.11570 2.21819 1.94114 2.12481 2.21533 1.71533 1.96219 1.49104 2.04622 2.03925 2.07490 2.15573 2.09633 2.00201 2.00869 1.94640 1.87902 1.93958 1.90201 1.89259 1.90360 2.10192 2.09969 2.08140 2.10423 2.10019 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0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00012 -0.00002 -0.00012 0.00002 0.00002 0.00001 0.00001 -0.00007 -0.00007 -0.00010 -0.00011 -0.00015 -0.00016 0.00002 0.00011 0.00003 -0.00000 0.00009 0.00001 0.00004 0.00013 0.00006 -0.00002 0.00036 -0.00002 0.00036 -0.00000 0.00014 -0.00000 0.00014 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00013 0.00002 -0.00012 0.00003 -0.00040 0.00001 -0.00041 -0.00023 -0.00024 -0.00007 -0.00008 -0.00026 -0.00027 0.00000 0.00000 -0.00002 -0.00002 -0.00003 2.68261 2.98109 2.64394 2.68149 2.98837 2.64094 2.79370 2.63375 2.63524 2.63969 2.06557 2.64141 2.64046 2.06618 2.64108 2.06567 2.63908 2.63795 2.06637 2.06484 2.06486 2.92935 4.28337 2.55352 2.55997 2.56692 2.05063 2.60707 2.05067 2.60761 1.93340 1.91470 2.06218 2.59088 2.06145 2.07666 2.60228 2.65449 2.09138 2.07466 2.08387 2.06782 2.07236 1.87973 2.06895 2.33396 1.87631 2.06901 2.33758 1.92960 2.11074 2.24284 1.93295 2.11277 2.23746 2.09011 2.09694 2.09609 2.08499 2.10628 2.09191 2.08863 2.10107 2.09347 2.08353 2.10618 2.09347 2.10045 2.09160 2.09113 2.09805 2.09277 2.09236 1.80523 2.11323 1.84239 2.14077 1.74727 1.75503 2.23223 2.22334 1.82727 2.28338 1.85553 2.14427 2.27855 1.86222 2.14241 1.93859 2.11559 2.21827 1.94113 2.12480 2.21534 1.71539 1.96229 1.49105 2.04622 2.03923 2.07482 2.15575 2.09631 2.00201 2.00867 1.94641 1.87901 1.93958 1.90200 1.89259 1.90360 2.10191 2.09970 2.08140 2.10422 2.10019 2.07852 0.02872 -3.11605 3.13951 -0.00526 -0.04011 -2.52451 1.78737 3.13893 0.65452 -1.31678 0.01272 -3.10429 3.11370 -0.00330 -0.02289 3.12195 3.14093 0.00258 0.03785 2.50886 -1.86158 -3.13086 -0.65985 1.25289 -0.00630 3.11502 -3.11845 0.00287 -0.00375 3.13431 3.14133 -0.00380 -0.00466 3.13977 3.13313 -0.00562 0.00233 -3.14159 -3.13540 0.00386 3.13161 -0.00483 0.00013 -3.13631 -0.01031 3.10699 3.14143 -0.02445 0.00727 -3.13948 -3.13714 -0.00070 -3.13609 0.00231 -0.00012 3.13828 0.00515 -3.11638 3.14111 0.01958 -0.00357 3.14121 3.14033 0.00192 -2.97529 0.13338 0.94979 -2.22473 -0.95895 2.14971 0.48529 2.65110 -1.54788 2.35512 -1.76226 0.32195 -1.72524 0.44057 2.52478 3.11725 0.12197 0.00270 -2.99258 -3.12099 0.08263 -0.00626 -3.08583 -0.01235 3.13087 3.13453 -0.00544 0.00748 3.08308 -3.12936 -0.05376 0.00178 2.98641 -3.13834 -0.15371 -1.69593 1.17494 0.27316 -3.13915 2.88685 -0.52547 2.59679 -0.79276 1.00249 3.08811 -1.11150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.000838 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.956916e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 25 27 27 27 29 29 31 32 32 32 37 39 3 17 39 4 17 37 4 6 8 9 10 39 9 11 12 13 37 12 14 15 16 18 27 23 25 20 21 25 22 23 24 26 28 29 36 30 31 32 33 34 35 38 40 1.4196 1.5775 1.3991 1.419 1.5814 1.3975 1.4784 1.3937 1.3945 1.3969 1.0931 1.3978 1.3973 1.0934 1.3976 1.0931 1.3965 1.3959 1.0935 1.0927 1.0927 1.5501 2.2669 1.3513 1.3547 1.3584 1.0851 1.3796 1.0852 1.3799 1.0231 1.0132 1.0913 1.371 1.0909 1.0989 1.3771 1.4047 1.1067 1.0979 1.1027 1.0942 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 17 17 17 28 28 29 27 27 30 29 31 31 31 33 33 34 2 2 7 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 27 27 27 29 29 29 31 32 32 32 32 32 32 37 37 37 39 39 39 17 39 39 17 37 37 4 6 6 3 8 8 10 39 39 9 11 11 13 37 37 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 24 19 26 26 28 29 36 29 36 36 30 31 31 32 33 34 35 34 35 35 7 38 38 5 40 40 107.7013 118.5416 133.7256 107.5051 118.5451 133.9333 110.5572 120.9367 128.5058 110.7494 121.0528 128.1975 119.7543 120.1459 120.0973 119.4613 120.6809 119.8577 119.6699 120.3826 119.9468 119.3779 120.675 119.947 120.3468 119.8396 119.8129 120.2095 119.9066 119.8836 103.4314 121.0795 105.5674 122.6557 100.1118 100.5517 127.8956 127.39 104.6943 130.8277 106.3142 122.8575 130.5525 106.6961 122.7514 111.0745 121.2208 127.093 111.2194 121.7427 126.9291 98.2811 112.4249 85.4304 117.24 116.8402 118.883 123.5143 120.1108 114.7068 115.0894 111.5206 107.6597 111.1298 108.9769 108.4375 109.0682 120.431 120.3036 119.2553 120.5633 120.332 119.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 39 39 3 3 3 39 39 39 3 3 17 17 17 17 37 37 4 4 4 37 37 37 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 39 39 9 9 10 10 3 3 11 11 13 13 37 37 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 1 1 2 2 2 18 18 18 17 17 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 22 22 17 17 28 28 36 36 27 30 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 27 27 27 27 27 27 29 29 31 31 3 3 3 3 17 17 17 17 17 17 39 39 39 39 4 4 4 4 17 17 17 17 17 17 37 37 37 37 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 39 39 39 39 9 9 9 9 12 12 12 12 37 37 37 37 12 12 12 12 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 29 29 29 29 29 29 31 31 32 32 4 6 4 6 2 18 27 2 18 27 5 40 5 40 3 8 3 8 1 18 27 1 18 27 7 38 7 38 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 40 1 40 5 15 5 15 8 16 8 16 2 38 2 38 7 16 7 16 23 25 23 25 23 25 28 29 36 28 29 36 28 29 36 20 24 20 24 19 26 19 26 22 23 22 23 18 26 18 26 18 24 18 24 30 31 30 31 30 31 32 32 33 34 1.6504 -178.5341 179.885 -0.2996 -2.3036 -144.6474 102.4056 179.8427 37.4988 -75.4482 0.7278 -177.8626 178.4003 -0.1901 -1.313 178.8753 179.9594 0.1477 2.173 143.7501 -106.6631 -179.3791 -37.802 71.7848 -0.3619 178.4711 -178.6768 0.1561 -0.2168 179.5779 179.9855 -0.2198 -0.2682 179.8945 179.511 -0.3263 0.1348 -179.9989 -179.6411 0.2252 179.4292 -0.2755 0.0084 -179.6962 -0.5914 178.0163 179.9898 -1.4024 0.4161 -179.8791 -179.7453 -0.0405 -179.6847 0.1322 -0.0069 179.81 0.2966 -178.5485 179.9734 1.1283 -0.206 179.9771 179.9267 0.1098 -170.4675 7.6462 54.4247 -127.4616 -54.9352 123.1785 27.804 151.8905 -88.6887 134.9385 -100.975 18.4458 -98.8512 25.2353 144.6561 178.6066 6.9677 0.1559 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0357758575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.0163999999999 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AuxInfo=1/0/N:9,12,5,7,6,8,39,37,19,20,3,4,1,2,18,17,25,23;27,32,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);/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;1.3,3.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHC3HC3HOCHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;s27;s27;s29;s29;s31;s32;s32;s32;s27;s2s7;s37;s1s5;s39;/rC:-1.4197,-1.008,.2704;-.4301,1.1499,-.4454;-2.4275,-.0182,.1304;-1.8367,1.2671,-.2993;-3.139,-2.5963,.9196;-3.7652,-.3169,.3829;-.3571,3.4815,-1.1079;-2.4883,2.4735,-.5536;-4.1184,-1.611,.7739;-3.425,-3.603,1.235;-4.5379,.4492,.2754;-1.7433,3.5815,-.9611;.2182,4.3561,-1.4224;-3.5725,2.5569,-.439;-5.1657,-1.8521,.9715;-2.2455,4.5307,-1.1629;-.0326,-.3292,-.0516;1.0936,-1.1129,-.7731;2.2243,-2.7352,-1.8598;3.0904,-1.7163,-1.6214;2.3692,-3.687,-2.3604;4.1424,-1.6127,-1.8663;2.3782,-.7375,-.9589;2.7523,.108,-.5207;1.0124,-2.3462,-1.3275;.1365,-2.8535,-1.3731;.9439,.0434,1.9599;.4716,-.7677,2.5166;2.3129,.0394,1.8855;2.9312,-.8364,2.1273;2.9704,1.0366,1.2003;4.2405,1.3663,1.7018;4.9096,.485,1.7237;4.6733,2.1267,1.0387;4.1705,1.7765,2.723;.418,.9989,1.9404;.2954,2.2742,-.8487;1.384,2.223,-.9464;-1.7966,-2.2933,.6747;-1.0383,-3.071,.8261; 0.3576368 0.2458113 0.1861067 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= 419 419 419 419 419 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 419 419 419 419 419 MxSgAt= 40 MxSgA2= 40. 1 0.7600 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12054 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= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 4.92D-14 1.00D-09 XBig12= 1.69D-01 1.22D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.92D-14 1.00D-09 XBig12= 3.14D-02 2.77D-02. 117 vectors produced by pass 2 Test12= 4.92D-14 1.00D-09 XBig12= 6.37D-04 5.78D-03. 117 vectors produced by pass 3 Test12= 4.92D-14 1.00D-09 XBig12= 9.46D-06 5.62D-04. 117 vectors produced by pass 4 Test12= 4.92D-14 1.00D-09 XBig12= 2.22D-07 9.12D-05. 117 vectors produced by pass 5 Test12= 4.92D-14 1.00D-09 XBig12= 3.57D-09 7.92D-06. 117 vectors produced by pass 6 Test12= 4.92D-14 1.00D-09 XBig12= 3.65D-11 5.37D-07. 74 vectors produced by pass 7 Test12= 4.92D-14 1.00D-09 XBig12= 2.90D-13 3.74D-08. 22 vectors produced by pass 8 Test12= 4.92D-14 1.00D-09 XBig12= 2.76D-15 3.54D-09. 2 vectors produced by pass 9 Test12= 4.92D-14 1.00D-09 XBig12= 2.15D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 917 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 308.971 11.076 309.038 -16.718 -16.138 175.513 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 C C C C C C C C C H H C H H H H B C C C H H N H N H C H C H O C H H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 13 1 13 1 17 13 1 1 1 1 13 1 13 1 -0.00873 -0.00425 0.00225 0.00143 -0.00183 -0.00184 -0.00050 -0.00038 0.00217 0.00008 0.00007 0.00068 0.00001 0.00004 -0.00018 -0.00007 0.08257 0.17337 0.00028 -0.00017 -0.00036 -0.00024 0.03463 0.00505 0.06055 0.00455 -0.01158 0.00139 0.02688 -0.00206 0.01226 0.00592 -0.00006 0.00009 0.00024 0.00091 0.00054 -0.00007 0.00236 -0.00017 -9.81301 -4.78219 2.52940 1.60524 -2.05707 -2.07363 -0.55885 -0.42904 2.44136 0.36745 0.30482 0.76547 0.03151 0.16285 -0.78394 -0.29096 118.43695 194.90619 0.31587 -0.19487 -1.59569 -1.09279 11.19069 22.56071 19.56393 20.33525 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Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572500730 LenY= 1572323889 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. 0.7871 (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 C C C C C C C C C H H C H H H H B C C C H H N H N H C H C H O C H H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 13 1 13 1 17 13 1 1 1 1 13 1 13 1 -0.01975 -0.02883 0.01055 0.00817 -0.00830 -0.00835 -0.00737 -0.00791 0.01096 0.00032 0.00041 0.00990 0.00027 0.00030 -0.00091 -0.00083 0.07957 -0.02162 -0.00362 0.00160 0.00008 -0.00036 0.01412 -0.00073 0.02503 -0.00099 -0.06429 0.00439 0.10334 -0.00623 0.01584 0.01620 0.00080 -0.00005 0.00020 0.00951 0.00978 -0.00087 0.00989 -0.00088 -22.19918 -32.40587 11.86559 9.18433 -9.33383 -9.38304 -8.29042 -8.88856 12.31933 1.42646 1.81729 11.12944 1.19278 1.34501 -4.06816 -3.70565 114.13458 -24.30128 -4.06545 1.79866 0.37268 -1.61165 4.56253 -3.25836 8.08575 -4.43091 -72.26893 19.61601 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AuxInfo=1/0/N:9,12,5,7,6,8,39,37,19,20,3,4,1,2,18,17,25,23;27,32,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);/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;1.3,3.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHC3HC3HOCHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;s27;s27;s29;s29;s31;s32;s32;s32;s27;s2s7;s37;s1s5;s39;/rC:-1.3618,-1.1244,.13;-.5067,1.1155,-.5023;-2.4341,-.2099,-.0398;-1.9233,1.1244,-.4196;-2.9838,-2.8495,.6715;-3.7555,-.6127,.1452;-.5801,3.4591,-1.1208;-2.652,2.2838,-.6834;-4.0272,-1.9373,.4973;-3.2069,-3.881,.9561;-4.5781,.0956,.0149;-1.9752,3.4524,-1.0369;-.0589,4.3805,-1.3934;-3.7435,2.2837,-.6178;-5.0612,-2.2598,.6418;-2.538,4.3655,-1.2457;-.0168,-.3375,-.1156;1.1967,-1.02,-.7972;2.4944,-2.5308,-1.8577;3.2695,-1.4552,-1.562;2.7331,-3.4587,-2.3671;4.3207,-1.2684,-1.756;2.4564,-.546,-.9167;2.7455,.3159,-.4473;1.2339,-2.2443,-1.3758;.4017,-2.8146,-1.4706;.8372,.0657,1.9452;.4029,-.7896,2.4654;2.2045,.1654,1.9343;2.8756,-.6665,2.1897;2.8151,1.2228,1.2976;4.0327,1.6359,1.863;4.7648,.8068,1.901;4.4363,2.44,1.2338;3.886,2.0188,2.8867;.242,.9795,1.9175;.1492,2.2989,-.8522;1.242,2.3311,-.9001;-1.6584,-2.4422,.4945;-.8512,-3.1641,.6676; 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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 12 1 12 1 16 12 1 1 1 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 0 1 0 1 0 0 1 1 1 1 0 1 0 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_OMe_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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 25 27 27 27 29 29 31 32 32 32 37 39 3 17 39 4 17 37 4 6 8 9 10 39 9 11 12 13 37 12 14 15 16 18 27 23 25 20 21 25 22 23 24 26 28 29 36 30 31 32 33 34 35 38 40 1.4196 1.5775 1.3991 1.419 1.5814 1.3975 1.4784 1.3937 1.3945 1.3969 1.0931 1.3978 1.3973 1.0934 1.3976 1.0931 1.3965 1.3959 1.0935 1.0927 1.0927 1.5501 2.2669 1.3513 1.3547 1.3584 1.0851 1.3796 1.0852 1.3799 1.0231 1.0132 1.0913 1.371 1.0909 1.0989 1.3771 1.4047 1.1067 1.0979 1.1027 1.0942 1.0966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 17 17 17 28 28 29 27 27 30 29 31 31 31 33 33 34 2 2 7 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 27 27 27 29 29 29 31 32 32 32 32 32 32 37 37 37 39 39 39 17 39 39 17 37 37 4 6 6 3 8 8 10 39 39 9 11 11 13 37 37 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 24 19 26 26 28 29 36 29 36 36 30 31 31 32 33 34 35 34 35 35 7 38 38 5 40 40 107.7013 118.5416 133.7256 107.5051 118.5451 133.9333 110.5572 120.9367 128.5058 110.7494 121.0528 128.1975 119.7543 120.1459 120.0973 119.4613 120.6809 119.8577 119.6699 120.3826 119.9468 119.3779 120.675 119.947 120.3468 119.8396 119.8129 120.2095 119.9066 119.8836 103.4314 121.0795 105.5674 122.6557 100.1118 100.5517 127.8956 127.39 104.6943 130.8277 106.3142 122.8575 130.5525 106.6961 122.7514 111.0745 121.2208 127.093 111.2194 121.7427 126.9291 98.2811 112.4249 85.4304 117.24 116.8402 118.883 123.5143 120.1108 114.7068 115.0894 111.5206 107.6597 111.1298 108.9769 108.4375 109.0682 120.431 120.3036 119.2553 120.5633 120.332 119.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 39 39 3 3 3 39 39 39 3 3 17 17 17 17 37 37 4 4 4 37 37 37 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 39 39 9 9 10 10 3 3 11 11 13 13 37 37 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 1 1 2 2 2 18 18 18 17 17 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 22 22 17 17 28 28 36 36 27 30 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 27 27 27 27 27 27 29 29 31 31 31 3 3 3 3 17 17 17 17 17 17 39 39 39 39 4 4 4 4 17 17 17 17 17 17 37 37 37 37 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 39 39 39 39 9 9 9 9 12 12 12 12 37 37 37 37 12 12 12 12 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 29 29 29 29 29 29 31 31 32 32 32 4 6 4 6 2 18 27 2 18 27 5 40 5 40 3 8 3 8 1 18 27 1 18 27 7 38 7 38 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 40 1 40 5 15 5 15 8 16 8 16 2 38 2 38 7 16 7 16 23 25 23 25 23 25 28 29 36 28 29 36 28 29 36 20 24 20 24 19 26 19 26 22 23 22 23 18 26 18 26 18 24 18 24 30 31 30 31 30 31 32 32 33 34 35 1.6504 -178.5341 179.885 -0.2996 -2.3036 -144.6474 102.4056 179.8427 37.4988 -75.4482 0.7278 -177.8626 178.4003 -0.1901 -1.313 178.8753 179.9594 0.1477 2.173 143.7501 -106.6631 -179.3791 -37.802 71.7848 -0.3619 178.4711 -178.6768 0.1561 -0.2168 179.5779 179.9855 -0.2198 -0.2682 179.8945 179.511 -0.3263 0.1348 -179.9989 -179.6411 0.2252 179.4292 -0.2755 0.0084 -179.6962 -0.5914 178.0163 179.9898 -1.4024 0.4161 -179.8791 -179.7453 -0.0405 -179.6847 0.1322 -0.0069 179.81 0.2966 -178.5485 179.9734 1.1283 -0.206 179.9771 179.9267 0.1098 -170.4675 7.6462 54.4247 -127.4616 -54.9352 123.1785 27.804 151.8905 -88.6887 134.9385 -100.975 18.4458 -98.8512 25.2353 144.6561 178.6066 6.9677 0.1559 -171.483 -178.8197 4.7262 -0.3585 -176.8126 -0.7065 179.3877 179.5959 -0.3099 0.4272 176.6546 -179.3004 -3.073 0.1004 171.1316 -179.8145 -8.7833 -97.1565 67.3328 15.6549 -179.8558 165.419 -30.0917 148.7851 -45.4219 57.44 176.9373 -63.6826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03297 0.00240 0.00496 0.00509 0.00527 0.00666 0.00809 0.00880 0.01096 0.01124 0.01199 0.01265 0.01509 0.01711 0.01746 0.01812 0.01838 0.01929 0.02021 0.02119 0.02209 0.02280 0.02375 0.02488 0.02550 0.02645 0.02696 0.02875 0.02940 0.03013 0.03025 0.03087 0.03447 0.04135 0.04493 0.05410 0.05565 0.05630 0.06770 0.08353 0.08585 0.08650 0.09842 0.10538 0.10857 0.10898 0.11026 0.11206 0.11406 0.11547 0.12111 0.12157 0.12187 0.12219 0.12312 0.12866 0.13667 0.15104 0.16272 0.18362 0.18789 0.18940 0.19167 0.19176 0.19285 0.19359 0.19555 0.21624 0.22088 0.22584 0.23057 0.23940 0.24402 0.26899 0.28026 0.28349 0.30659 0.32614 0.33629 0.34589 0.34999 0.35067 0.35449 0.35778 0.35949 0.36007 0.36066 0.36121 0.36314 0.36346 0.36499 0.36601 0.36756 0.37054 0.38391 0.38528 0.39793 0.40071 0.41886 0.42457 0.42572 0.43541 0.45294 0.45942 0.46576 0.46912 0.47215 0.48075 0.48149 0.48554 0.51069 0.51750 0.51962 0.58564 R23 D105 A54 D104 D102 1 0.80197 0.27022 -0.17976 0.17436 -0.17201 R34 D68 D67 D23 D9 Angle between quadratic step and forces= 77.21 degrees. 1 2 0.00022344 0.00000002 0.00000001 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 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 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 2.68262 2.98107 2.64394 2.68150 2.98836 2.64095 2.79369 2.63375 2.63524 2.63969 2.06557 2.64141 2.64046 2.06618 2.64108 2.06567 2.63908 2.63795 2.06637 2.06484 2.06486 2.92933 4.28378 2.55349 2.55993 2.56691 2.05063 2.60709 2.05067 2.60762 1.93340 1.91469 2.06218 2.59080 2.06144 2.07667 2.60225 2.65449 2.09138 2.07466 2.08387 2.06782 2.07236 1.87974 2.06894 2.33395 1.87632 2.06900 2.33758 1.92959 2.11074 2.24285 1.93294 2.11277 2.23747 2.09011 2.09694 2.09609 2.08499 2.10628 2.09191 2.08863 2.10107 2.09347 2.08354 2.10618 2.09347 2.10045 2.09160 2.09113 2.09805 2.09277 2.09236 1.80522 2.11324 1.84250 2.14075 1.74728 1.75496 2.23220 2.22338 1.82726 2.28337 1.85553 2.14427 2.27857 1.86220 2.14242 1.93862 2.11570 2.21819 1.94114 2.12481 2.21533 1.71533 1.96219 1.49104 2.04622 2.03925 2.07490 2.15573 2.09633 2.00201 2.00869 1.94640 1.87902 1.93958 1.90201 1.89259 1.90360 2.10192 2.09969 2.08140 2.10423 2.10019 2.07851 0.02880 -3.11601 3.13958 -0.00523 -0.04021 -2.52457 1.78731 3.13885 0.65448 -1.31682 0.01270 -3.10429 3.11367 -0.00332 -0.02292 3.12196 3.14088 0.00258 0.03793 2.50891 -1.86162 -3.13076 -0.65977 1.25288 -0.00632 3.11491 -3.11850 0.00273 -0.00378 3.13423 3.14134 -0.00384 -0.00468 3.13975 3.13306 -0.00569 0.00235 -3.14157 -3.13533 0.00393 3.13163 -0.00481 0.00015 -3.13629 -0.01032 3.10697 3.14142 -0.02448 0.00726 -3.13948 -3.13715 -0.00071 -3.13609 0.00231 -0.00012 3.13828 0.00518 -3.11626 3.14113 0.01969 -0.00359 3.14119 3.14031 0.00192 -2.97522 0.13345 0.94989 -2.22462 -0.95880 2.14987 0.48527 2.65099 -1.54791 2.35512 -1.76235 0.32194 -1.72528 0.44044 2.52473 3.11727 0.12161 0.00272 -2.99294 -3.12099 0.08249 -0.00626 -3.08596 -0.01233 3.13091 3.13454 -0.00541 0.00746 3.08320 -3.12938 -0.05363 0.00175 2.98681 -3.13835 -0.15330 -1.69570 1.17518 0.27323 -3.13908 2.88711 -0.52520 2.59679 -0.79276 1.00252 3.08814 -1.11147 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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0.00002 0.00002 0.00001 0.00001 -0.00012 -0.00013 -0.00020 -0.00021 -0.00024 -0.00025 0.00017 0.00024 0.00018 0.00013 0.00020 0.00015 0.00019 0.00026 0.00020 -0.00004 0.00033 -0.00003 0.00034 0.00001 0.00017 0.00001 0.00016 -0.00000 -0.00004 0.00000 -0.00004 0.00002 -0.00014 0.00002 -0.00014 0.00004 -0.00037 0.00001 -0.00041 -0.00023 -0.00026 -0.00006 -0.00010 -0.00025 -0.00028 0.00010 0.00006 0.00003 0.00003 0.00003 2.68261 2.98108 2.64394 2.68149 2.98838 2.64095 2.79370 2.63375 2.63524 2.63969 2.06557 2.64141 2.64046 2.06618 2.64108 2.06567 2.63908 2.63795 2.06637 2.06484 2.06486 2.92934 4.28339 2.55352 2.55997 2.56692 2.05063 2.60707 2.05067 2.60761 1.93339 1.91470 2.06218 2.59088 2.06145 2.07666 2.60226 2.65449 2.09138 2.07466 2.08387 2.06782 2.07236 1.87973 2.06895 2.33396 1.87631 2.06900 2.33759 1.92959 2.11074 2.24284 1.93295 2.11277 2.23746 2.09011 2.09694 2.09609 2.08499 2.10628 2.09191 2.08863 2.10107 2.09346 2.08354 2.10618 2.09347 2.10045 2.09160 2.09113 2.09805 2.09277 2.09236 1.80523 2.11324 1.84236 2.14078 1.74725 1.75503 2.23223 2.22335 1.82726 2.28337 1.85553 2.14427 2.27855 1.86222 2.14241 1.93860 2.11560 2.21826 1.94114 2.12480 2.21534 1.71542 1.96226 1.49104 2.04621 2.03923 2.07484 2.15573 2.09632 2.00201 2.00867 1.94641 1.87901 1.93958 1.90200 1.89259 1.90360 2.10192 2.09970 2.08140 2.10423 2.10019 2.07851 0.02873 -3.11603 3.13950 -0.00526 -0.04012 -2.52457 1.78732 3.13895 0.65450 -1.31679 0.01273 -3.10428 3.11367 -0.00333 -0.02289 3.12195 3.14093 0.00259 0.03786 2.50891 -1.86153 -3.13085 -0.65980 1.25295 -0.00630 3.11499 -3.11846 0.00284 -0.00376 3.13430 3.14131 -0.00382 -0.00466 3.13977 3.13314 -0.00561 0.00233 -3.14159 -3.13540 0.00387 3.13160 -0.00483 0.00013 -3.13631 -0.01032 3.10699 3.14143 -0.02446 0.00727 -3.13948 -3.13714 -0.00070 -3.13608 0.00231 -0.00011 3.13828 0.00515 -3.11635 3.14111 0.01960 -0.00358 3.14121 3.14032 0.00192 -2.97534 0.13333 0.94969 -2.22483 -0.95904 2.14962 0.48544 2.65123 -1.54773 2.35525 -1.76215 0.32209 -1.72509 0.44070 2.52493 3.11723 0.12194 0.00269 -2.99260 -3.12098 0.08265 -0.00625 -3.08580 -0.01234 3.13086 3.13454 -0.00545 0.00747 3.08306 -3.12936 -0.05377 0.00180 2.98644 -3.13835 -0.15371 -1.69593 1.17492 0.27317 -3.13917 2.88686 -0.52548 2.59688 -0.79270 1.00255 3.08817 -1.11145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.000938 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.013118e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 25 27 27 27 29 29 31 32 32 32 37 39 3 17 39 4 17 37 4 6 8 9 10 39 9 11 12 13 37 12 14 15 16 18 27 23 25 20 21 25 22 23 24 26 28 29 36 30 31 32 33 34 35 38 40 1.4196 1.5775 1.3991 1.419 1.5814 1.3975 1.4784 1.3937 1.3945 1.3969 1.0931 1.3978 1.3973 1.0934 1.3976 1.0931 1.3965 1.3959 1.0935 1.0927 1.0927 1.5501 2.2669 1.3513 1.3547 1.3584 1.0851 1.3796 1.0852 1.3799 1.0231 1.0132 1.0913 1.371 1.0909 1.0989 1.3771 1.4047 1.1067 1.0979 1.1027 1.0942 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 17 17 17 28 28 29 27 27 30 29 31 31 31 33 33 34 2 2 7 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 27 27 27 29 29 29 31 32 32 32 32 32 32 37 37 37 39 39 39 17 39 39 17 37 37 4 6 6 3 8 8 10 39 39 9 11 11 13 37 37 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 24 19 26 26 28 29 36 29 36 36 30 31 31 32 33 34 35 34 35 35 7 38 38 5 40 40 107.7013 118.5416 133.7256 107.5051 118.5451 133.9333 110.5572 120.9367 128.5058 110.7494 121.0528 128.1975 119.7543 120.1459 120.0973 119.4613 120.6809 119.8577 119.6699 120.3826 119.9468 119.3779 120.675 119.947 120.3468 119.8396 119.8129 120.2095 119.9066 119.8836 103.4314 121.0795 105.5674 122.6557 100.1118 100.5517 127.8956 127.39 104.6943 130.8277 106.3142 122.8575 130.5525 106.6961 122.7514 111.0745 121.2208 127.093 111.2194 121.7427 126.9291 98.2811 112.4249 85.4304 117.24 116.8402 118.883 123.5143 120.1108 114.7068 115.0894 111.5206 107.6597 111.1298 108.9769 108.4375 109.0682 120.431 120.3036 119.2553 120.5633 120.332 119.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 39 39 3 3 3 39 39 39 3 3 17 17 17 17 37 37 4 4 4 37 37 37 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 39 39 9 9 10 10 3 3 11 11 13 13 37 37 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 1 1 2 2 2 18 18 18 17 17 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 22 22 17 17 28 28 36 36 27 30 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 27 27 27 27 27 27 29 29 31 31 3 3 3 3 17 17 17 17 17 17 39 39 39 39 4 4 4 4 17 17 17 17 17 17 37 37 37 37 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 39 39 39 39 9 9 9 9 12 12 12 12 37 37 37 37 12 12 12 12 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 29 29 29 29 29 29 31 31 32 32 4 6 4 6 2 18 27 2 18 27 5 40 5 40 3 8 3 8 1 18 27 1 18 27 7 38 7 38 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 40 1 40 5 15 5 15 8 16 8 16 2 38 2 38 7 16 7 16 23 25 23 25 23 25 28 29 36 28 29 36 28 29 36 20 24 20 24 19 26 19 26 22 23 22 23 18 26 18 26 18 24 18 24 30 31 30 31 30 31 32 32 33 34 1.6504 -178.5341 179.885 -0.2996 -2.3036 -144.6474 102.4056 179.8427 37.4988 -75.4482 0.7278 -177.8626 178.4003 -0.1901 -1.313 178.8753 179.9594 0.1477 2.173 143.7501 -106.6631 -179.3791 -37.802 71.7848 -0.3619 178.4711 -178.6768 0.1561 -0.2168 179.5779 179.9855 -0.2198 -0.2682 179.8945 179.511 -0.3263 0.1348 -179.9989 -179.6411 0.2252 179.4292 -0.2755 0.0084 -179.6962 -0.5914 178.0163 179.9898 -1.4024 0.4161 -179.8791 -179.7453 -0.0405 -179.6847 0.1322 -0.0069 179.81 0.2966 -178.5485 179.9734 1.1283 -0.206 179.9771 179.9267 0.1098 -170.4675 7.6462 54.4247 -127.4616 -54.9352 123.1785 27.804 151.8905 -88.6887 134.9385 -100.975 18.4458 -98.8512 25.2353 144.6561 178.6066 6.9677 0.1559 -171.483 -178.8197 4.7262 -0.3585 -176.8126 -0.7065 179.3877 179.5959 -0.3099 0.4272 176.6546 -179.3004 -3.073 0.1004 171.1316 -179.8145 -8.7833 -97.1565 67.3328 15.6549 -179.8558 165.419 -30.0917 148.7851 -45.4219 57.44 176.9373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 420 A 398 A 398 676 420 77 76 1693.8264071942 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0329979265 0.000000 2.479559 0.000000 1.419579 2.384421 0.000000 2.382141 1.418987 1.478358 0.000000 2.429018 4.820285 2.788518 4.255274 0.000000 2.447838 3.736366 1.393719 2.587199 2.424009 0.000000 4.815024 2.424975 4.250587 2.783276 6.984916 5.316534 0.000000 3.733883 2.449408 2.584540 1.394507 5.319442 3.208413 2.421829 0.000000 2.810745 4.765793 2.410482 3.826413 1.396863 1.397272 6.604714 4.593782 0.000000 3.418439 5.863715 3.881537 5.347393 1.093052 3.411800 8.067915 6.403161 2.159046 0.000000 3.441907 4.228957 2.166342 2.880195 3.412757 1.093375 5.346691 2.997630 2.160787 4.310436 0.000000 4.762893 2.811265 3.823215 2.408989 6.606813 4.592583 1.397602 1.395941 5.967696 7.698574 4.376014 0.000000 5.858520 3.413896 5.342785 3.876361 8.067950 6.400313 1.093106 3.409435 7.696545 9.147814 6.384894 2.158849 0.000000 4.224526 3.443013 2.875077 2.167073 5.346861 2.995208 3.411946 1.093475 4.374987 6.385011 2.425804 2.160629 4.309775 0.000000 3.903397 5.783144 3.401198 4.735611 2.159642 2.159723 7.476157 5.310807 1.092669 2.483013 2.484847 6.706017 8.559113 4.895533 0.000000 5.780526 3.903915 4.732692 3.400662 7.478638 5.310265 2.161031 2.159293 6.706751 8.561510 4.897223 1.092679 2.483490 2.486219 7.336442 0.000000 1.577516 1.581373 2.421893 2.421608 3.966475 3.757861 3.967625 3.759962 4.361029 4.886910 4.583710 4.364312 4.888126 4.583726 5.451112 5.454426 0.000000 2.723270 2.747561 3.796410 3.804625 4.793774 5.057439 4.829555 5.073444 5.459491 5.536295 5.937384 5.488233 5.576518 5.945692 6.539732 6.569001 1.550134 0.000000 4.560603 4.913228 5.743012 5.911404 6.042276 6.837528 6.773128 7.144530 6.959164 6.499644 7.773414 7.513317 7.382494 7.976679 7.962888 8.559066 3.761880 2.256386 0.000000 4.941755 4.689505 6.033188 5.909671 6.784998 7.278357 6.258183 7.057995 7.597049 7.359957 8.153347 7.201870 6.720263 8.003243 8.654703 8.228382 3.760458 2.251872 1.358351 0.000000 5.334135 5.907477 6.532408 6.817639 6.502889 7.517556 7.770969 8.050502 7.498140 6.819534 8.471277 8.467687 8.378380 8.830707 8.440501 9.500517 4.730080 3.282178 1.085147 2.224867 0.000000 5.989022 5.528030 7.049388 6.819006 7.858013 8.322818 6.838960 7.898513 8.672527 8.417003 9.175311 7.901999 7.157002 8.885011 9.734054 8.890557 4.729848 3.277297 2.222473 1.085169 2.773342 0.000000 4.001066 3.422374 4.979890 4.713705 6.117514 6.302337 5.030270 5.844441 6.780285 6.833900 7.124909 5.970007 5.552007 6.821635 7.866356 7.012451 2.608050 1.351250 2.196868 1.379895 3.265591 2.168386 0.000000 4.390569 3.349506 5.222139 4.738313 6.640461 6.593603 4.625295 5.749822 7.199881 7.417131 7.341475 5.698252 5.028002 6.782874 8.292384 6.704551 2.857792 2.075044 3.186805 2.157263 4.234778 2.589193 1.023109 0.000000 3.202951 3.883487 4.402064 4.714905 4.727153 5.465255 5.990446 6.006905 5.592991 5.276021 6.417859 6.547210 6.749840 6.771343 6.610445 7.611376 2.605434 1.354657 1.379610 2.191179 2.169183 3.259716 2.142339 3.114750 0.000000 2.920404 4.148379 4.107824 4.693215 4.006455 4.974101 6.359747 5.994862 4.925251 4.477545 5.956146 6.716654 7.210258 6.625884 5.883317 7.761809 2.854365 2.075068 2.147006 3.174952 2.579536 4.222619 3.110438 4.042278 1.013211 0.000000 3.089774 2.982991 3.836373 3.785946 4.971996 4.979264 4.787971 4.899325 5.456278 5.736671 5.749137 5.317153 5.528708 5.698322 6.472823 6.329395 2.266878 2.971299 4.893869 4.530943 5.883192 5.254825 3.344590 3.070513 4.064749 4.489249 0.000000 2.946195 3.641967 3.828932 4.171063 4.350940 4.765146 5.646169 5.356533 4.981587 4.986471 5.621274 5.992992 6.467894 6.011935 5.944951 6.999668 2.653708 3.365667 5.108361 4.988035 5.992278 5.779165 3.964193 3.897917 4.190601 4.426361 1.091260 0.000000 4.199731 3.767047 5.055223 4.847636 6.132140 6.271231 5.285555 5.909767 6.732095 6.827425 7.049356 6.091199 5.827868 6.810225 7.768040 7.088313 3.064229 3.143619 4.661872 3.998115 5.649444 4.489152 2.949232 2.446947 4.207824 4.870743 1.370994 2.107147 0.000000 4.733634 4.675720 5.776894 5.748488 6.434508 6.939329 6.318433 6.892936 7.219975 6.989372 7.801832 7.134882 6.849976 7.771595 8.241764 8.150406 3.713307 3.444595 4.472359 3.853862 5.346117 4.244848 3.136837 2.817043 4.230494 4.912423 2.179680 2.491111 1.098924 0.000000 4.931370 3.779567 5.603133 5.040857 7.113520 6.918751 4.730470 5.910849 7.579135 7.901201 7.587813 5.776467 5.047006 6.914368 8.636739 6.708163 3.528580 3.469490 4.914033 3.943993 5.945832 4.218647 2.856610 1.967716 4.654858 5.457770 2.381206 3.351454 1.377050 2.090197 0.000000 6.302661 5.145100 6.989144 6.398917 8.412524 8.286360 5.788440 7.182541 8.921659 9.147193 8.940634 6.914070 5.905803 8.188005 9.968301 7.764562 4.920168 4.708946 5.794115 4.676363 6.748219 4.649214 3.869447 2.955892 5.777534 6.641115 3.561429 4.407050 2.347313 2.597478 1.404695 0.000000 6.663366 5.801691 7.524929 7.086332 8.655655 8.814343 6.688383 7.991764 9.316621 9.295990 9.557864 7.813944 6.847804 8.995315 10.370071 8.711811 5.314081 4.832068 5.515586 4.398269 6.367007 4.228119 3.885624 3.135791 5.702085 6.596826 3.997114 4.679023 2.639569 2.413062 2.082915 1.106710 0.000000 6.895008 5.403868 7.473084 6.701420 9.129785 8.809643 5.634528 7.344639 9.556912 9.922225 9.393725 6.876684 5.556528 8.388205 10.613232 7.648275 5.418987 5.156729 6.167393 4.934587 7.117710 4.764865 4.178620 3.193260 6.245661 7.155564 4.370005 5.311868 3.262724 3.605523 2.028335 1.097864 1.794527 0.000000 6.709582 5.621135 7.312713 6.743856 8.706431 8.534253 6.171016 7.453912 9.164024 9.425720 9.142618 7.197482 6.281670 8.400056 10.168484 7.990684 5.458749 5.480714 6.718979 5.678002 7.676909 5.705179 4.804997 3.913633 6.586112 7.381606 3.741170 4.494118 2.677591 2.952575 2.075086 1.102739 1.792428 1.792307 0.000000 3.192718 2.536561 3.522386 3.189269 5.159402 4.653614 4.006974 4.103735 5.361980 6.036838 5.256864 4.445181 4.755974 4.900274 6.343815 5.403578 2.436123 3.504088 5.625566 5.215338 6.652875 5.931502 3.906787 3.507092 4.714015 5.089155 1.090866 1.858976 2.124712 3.117553 2.657817 3.847515 4.526071 4.493626 3.911311 0.000000 3.868708 1.397531 3.691571 2.421125 6.216400 4.971829 1.396541 2.806319 6.099943 7.261183 5.287190 2.424449 2.160861 3.899783 7.082528 3.412703 2.742361 3.480705 5.462313 4.932839 6.490129 5.562697 3.663433 3.291907 4.700175 5.156951 3.644957 4.539780 4.067029 5.047736 3.589717 4.784704 5.577591 4.769730 5.293512 3.069267 0.000000 4.447572 2.166498 4.550842 3.421345 6.867702 5.893463 2.154372 3.900229 6.923581 7.863057 6.301429 3.409728 2.477055 4.993634 7.948777 4.306502 3.053032 3.352978 5.111116 4.345661 6.156104 4.813259 3.122959 2.554708 4.600097 5.244953 3.659401 4.665748 3.694668 4.604441 2.921060 3.988275 4.751804 3.843073 4.629065 3.281033 1.094243 0.000000 1.399113 3.870097 2.422948 3.691441 1.397772 2.804778 6.212742 4.970876 2.422002 2.163528 3.898125 6.098540 7.257570 5.283808 3.410784 7.081405 2.738106 3.441323 4.773543 5.430273 5.339277 6.495592 4.745402 5.280954 3.449964 2.871333 3.823944 3.296160 4.878067 5.156015 5.838619 7.133992 7.334308 7.844026 7.507642 4.164703 5.249720 5.756875 0.000000 2.170220 4.449957 3.425406 4.552187 2.155667 3.900920 6.865760 5.894636 3.408966 2.479216 4.994158 6.924319 7.861030 6.300406 4.306045 7.949797 3.049463 3.307001 4.239250 4.987130 4.705719 6.017969 4.506018 5.127270 3.060812 2.502781 3.861894 3.231514 4.693334 4.737456 5.751744 6.951380 6.987697 7.725515 7.363942 4.463865 5.757993 6.085671 1.096647 0.000000 C18H18BN2O(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 0 271.0163999999999 AuxInfo=1/0/N:9,12,5,7,6,8,39,37,19,20,3,4,1,2,18,17,25,23;27,32,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);/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;1.3,3.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHC3HC3HOCHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;s27;s27;s29;s29;s31;s32;s32;s32;s27;s2s7;s37;s1s5;s39;/rC:-1.4197,-1.008,.2704;-.4301,1.1499,-.4454;-2.4275,-.0182,.1304;-1.8367,1.2671,-.2993;-3.139,-2.5963,.9196;-3.7652,-.3169,.3829;-.3571,3.4815,-1.1079;-2.4883,2.4735,-.5536;-4.1184,-1.611,.7739;-3.425,-3.603,1.235;-4.5379,.4492,.2754;-1.7433,3.5815,-.9611;.2182,4.3561,-1.4224;-3.5725,2.5569,-.439;-5.1657,-1.8521,.9715;-2.2455,4.5307,-1.1629;-.0326,-.3292,-.0516;1.0936,-1.1129,-.7731;2.2243,-2.7352,-1.8598;3.0904,-1.7163,-1.6214;2.3692,-3.687,-2.3604;4.1424,-1.6127,-1.8663;2.3782,-.7375,-.9589;2.7523,.108,-.5207;1.0124,-2.3462,-1.3275;.1365,-2.8535,-1.3731;.9439,.0434,1.9599;.4716,-.7677,2.5166;2.3129,.0394,1.8855;2.9312,-.8364,2.1273;2.9704,1.0366,1.2003;4.2405,1.3663,1.7018;4.9096,.485,1.7237;4.6733,2.1267,1.0387;4.1705,1.7765,2.723;.418,.9989,1.9404;.2954,2.2742,-.8487;1.384,2.223,-.9464;-1.7966,-2.2933,.6747;-1.0383,-3.071,.8261; 0.3576368 0.2458113 0.1861067 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= 419 419 419 419 419 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -905.341364298665 -905.341364299 1 0.7871 8.954489324701e+02 -5.487573570077e+03 1.992989864040e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572500730 LenY= 1572323889 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. 0.7871 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12068 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= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.92D-14 1.00D-09 XBig12= 3.53D+02 6.82D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.92D-14 1.00D-09 XBig12= 4.40D+01 1.26D+00. 120 vectors produced by pass 2 Test12= 4.92D-14 1.00D-09 XBig12= 1.07D+00 1.30D-01. 120 vectors produced by pass 3 Test12= 4.92D-14 1.00D-09 XBig12= 2.06D-02 2.42D-02. 120 vectors produced by pass 4 Test12= 4.92D-14 1.00D-09 XBig12= 2.76D-04 2.94D-03. 120 vectors produced by pass 5 Test12= 4.92D-14 1.00D-09 XBig12= 3.30D-06 2.45D-04. 120 vectors produced by pass 6 Test12= 4.92D-14 1.00D-09 XBig12= 2.92D-08 1.62D-05. 76 vectors produced by pass 7 Test12= 4.92D-14 1.00D-09 XBig12= 2.52D-10 1.20D-06. 17 vectors produced by pass 8 Test12= 4.92D-14 1.00D-09 XBig12= 2.16D-12 8.31D-08. 3 vectors produced by pass 9 Test12= 4.92D-14 1.00D-09 XBig12= 1.97D-14 8.56D-09. 1 vectors produced by pass 10 Test12= 4.92D-14 1.00D-09 XBig12= 2.78D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 9.21D-15 Solved reduced A of dimension 937 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.51 Bohr**3. 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0.0255467 0.0655825 0.0950319 0.0202176 -0.0290501 -0.0124825 0.0329385 -0.0051214 0.0290045 -0.032328 -0.1287192 -0.1317892 -0.1550985 0.0773991 0.0148904 0.0414715 0.0208147 -0.00996 -0.0339532 0.0578659 -0.070456 -0.0470513 0.1274198 0.0537814 -0.0180059 0.2972765 -0.064732 0.0476257 -0.077406 -0.0168731 -0.1377234 -0.1240761 -0.0345174 0.0260965 0.019329 0.0663407 0.0038271 0.0089692 -0.0011995 0.0982021 -0.1534388 -0.0389134 -0.0125094 -0.2506174 0.1354143 -0.1241524 0.0936628 -0.0860517 -0.1042171 -0.0480133 0.1375772 -0.0254717 0.0721602 -0.0301026 0.0280682 -0.0245373 0.0173392 0.0845924 313.7111678|7.6640624|269.9243935|2.6959781|-5.9895249|167.8953732 0.000001005 -0.000000082 0.000007932 0.000004812 0.000003838 0.000008720 0.000000632 -0.000001820 -0.000001267 0.000000558 0.000001018 -0.000000149 -0.000000056 -0.000000014 0.000000781 -0.000000305 0.000000580 0.000001517 0.000000042 -0.000000345 -0.000001023 -0.000000362 -0.000000057 -0.000000149 0.000000147 0.000000748 0.000001767 -0.000000269 0.000000714 0.000002206 0.000000049 0.000000461 0.000000702 0.000000082 0.000000031 -0.000000570 0.000000257 -0.000000036 0.000000022 0.000000043 0.000000154 0.000000057 -0.000000169 0.000000644 0.000001447 0.000000124 0.000000109 -0.000000104 -0.000013018 -0.000004529 -0.000027158 -0.000004768 0.000014923 0.000012856 -0.000006114 -0.000007003 -0.000000605 -0.000011797 0.000005093 0.000004963 -0.000001760 -0.000001352 0.000000219 -0.000000933 -0.000000441 -0.000001669 0.000026776 0.000008945 -0.000024712 -0.000004610 -0.000005978 0.000008080 0.000005773 -0.000024072 -0.000004189 -0.000003208 -0.000000196 -0.000002007 -0.000004772 -0.000004294 0.000018633 -0.000000876 -0.000000271 -0.000005288 0.000004543 0.000000750 0.000003421 0.000000292 0.000001799 0.000002771 0.000003479 0.000010087 -0.000004235 0.000000057 -0.000001239 0.000000156 0.000001866 -0.000000640 -0.000001272 0.000000280 -0.000000476 -0.000001685 0.000000951 0.000000105 -0.000001338 0.000001277 0.000002146 -0.000003679 0.000001189 0.000000856 0.000005821 -0.000000787 -0.000001059 -0.000004681 -0.000000709 0.000000990 0.000003124 0.000000281 -0.000000084 0.000000586 271.0163999999999 AuxInfo=1/0/N:9,12,5,7,6,8,39,37,19,20,3,4,1,2,18,17,25,23;27,32,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);/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;1.3,3.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHC3HC3HOCHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;s27;s27;s29;s29;s31;s32;s32;s32;s27;s2s7;s37;s1s5;s39;/rC:-1.3618,-1.1244,.13;-.5067,1.1155,-.5023;-2.4341,-.2099,-.0398;-1.9233,1.1244,-.4196;-2.9838,-2.8495,.6715;-3.7555,-.6127,.1452;-.5801,3.4591,-1.1208;-2.652,2.2838,-.6834;-4.0272,-1.9373,.4973;-3.2069,-3.881,.9561;-4.5781,.0956,.0149;-1.9752,3.4524,-1.0369;-.0589,4.3805,-1.3934;-3.7435,2.2837,-.6178;-5.0612,-2.2598,.6418;-2.538,4.3655,-1.2457;-.0168,-.3375,-.1156;1.1967,-1.02,-.7972;2.4944,-2.5308,-1.8577;3.2695,-1.4552,-1.562;2.7331,-3.4587,-2.3671;4.3207,-1.2684,-1.756;2.4564,-.546,-.9167;2.7455,.3159,-.4473;1.2339,-2.2443,-1.3758;.4017,-2.8146,-1.4706;.8372,.0657,1.9452;.4029,-.7896,2.4654;2.2045,.1654,1.9343;2.8756,-.6665,2.1897;2.8151,1.2228,1.2976;4.0327,1.6359,1.863;4.7648,.8068,1.901;4.4363,2.44,1.2338;3.886,2.0188,2.8867;.242,.9795,1.9175;.1492,2.2989,-.8522;1.242,2.3311,-.9001;-1.6584,-2.4422,.4945;-.8512,-3.1641,.6676; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C18H18BN2O)] 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 0 271.0163999999999 AuxInfo=1/0/N:9,12,5,7,6,8,39,37,19,20,3,4,1,2,18,17,25,23;27,32,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);/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;1.3,3.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHC3HC3HOCHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;s27;s27;s29;s29;s31;s32;s32;s32;s27;s2s7;s37;s1s5;s39;/rC:-1.3618,-1.1244,.13;-.5067,1.1155,-.5023;-2.4341,-.2099,-.0398;-1.9233,1.1244,-.4196;-2.9838,-2.8495,.6715;-3.7555,-.6127,.1452;-.5801,3.4591,-1.1208;-2.652,2.2838,-.6834;-4.0272,-1.9373,.4973;-3.2069,-3.881,.9561;-4.5781,.0956,.0149;-1.9752,3.4524,-1.0369;-.0589,4.3805,-1.3934;-3.7435,2.2837,-.6178;-5.0612,-2.2598,.6418;-2.538,4.3655,-1.2457;-.0168,-.3375,-.1156;1.1967,-1.02,-.7972;2.4944,-2.5308,-1.8577;3.2695,-1.4552,-1.562;2.7331,-3.4587,-2.3671;4.3207,-1.2684,-1.756;2.4564,-.546,-.9167;2.7455,.3159,-.4473;1.2339,-2.2443,-1.3758;.4017,-2.8146,-1.4706;.8372,.0657,1.9452;.4029,-.7896,2.4654;2.2045,.1654,1.9343;2.8756,-.6665,2.1897;2.8151,1.2228,1.2976;4.0327,1.6359,1.863;4.7648,.8068,1.901;4.4363,2.44,1.2338;3.886,2.0188,2.8867;.242,.9795,1.9175;.1492,2.2989,-.8522;1.242,2.3311,-.9001;-1.6584,-2.4422,.4945;-.8512,-3.1641,.6676; chk=29_OMe_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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 12 1 12 1 16 12 1 1 1 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 0 1 0 1 0 0 1 1 1 1 0 1 0 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_OMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1062 A 934 A 934 1428 1062 77 76 1693.8264071942 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0329979265 0.000000 2.479559 0.000000 1.419579 2.384421 0.000000 2.382141 1.418987 1.478358 0.000000 2.429018 4.820285 2.788518 4.255274 0.000000 2.447838 3.736366 1.393719 2.587199 2.424009 0.000000 4.815024 2.424975 4.250587 2.783276 6.984916 5.316534 0.000000 3.733883 2.449408 2.584540 1.394507 5.319442 3.208413 2.421829 0.000000 2.810745 4.765793 2.410482 3.826413 1.396863 1.397272 6.604714 4.593782 0.000000 3.418439 5.863715 3.881537 5.347393 1.093052 3.411800 8.067915 6.403161 2.159046 0.000000 3.441907 4.228957 2.166342 2.880195 3.412757 1.093375 5.346691 2.997630 2.160787 4.310436 0.000000 4.762893 2.811265 3.823215 2.408989 6.606813 4.592583 1.397602 1.395941 5.967696 7.698574 4.376014 0.000000 5.858520 3.413896 5.342785 3.876361 8.067950 6.400313 1.093106 3.409435 7.696545 9.147814 6.384894 2.158849 0.000000 4.224526 3.443013 2.875077 2.167073 5.346861 2.995208 3.411946 1.093475 4.374987 6.385011 2.425804 2.160629 4.309775 0.000000 3.903397 5.783144 3.401198 4.735611 2.159642 2.159723 7.476157 5.310807 1.092669 2.483013 2.484847 6.706017 8.559113 4.895533 0.000000 5.780526 3.903915 4.732692 3.400662 7.478638 5.310265 2.161031 2.159293 6.706751 8.561510 4.897223 1.092679 2.483490 2.486219 7.336442 0.000000 1.577516 1.581373 2.421893 2.421608 3.966475 3.757861 3.967625 3.759962 4.361029 4.886910 4.583710 4.364312 4.888126 4.583726 5.451112 5.454426 0.000000 2.723270 2.747561 3.796410 3.804625 4.793774 5.057439 4.829555 5.073444 5.459491 5.536295 5.937384 5.488233 5.576518 5.945692 6.539732 6.569001 1.550134 0.000000 4.560603 4.913228 5.743012 5.911404 6.042276 6.837528 6.773128 7.144530 6.959164 6.499644 7.773414 7.513317 7.382494 7.976679 7.962888 8.559066 3.761880 2.256386 0.000000 4.941755 4.689505 6.033188 5.909671 6.784998 7.278357 6.258183 7.057995 7.597049 7.359957 8.153347 7.201870 6.720263 8.003243 8.654703 8.228382 3.760458 2.251872 1.358351 0.000000 5.334135 5.907477 6.532408 6.817639 6.502889 7.517556 7.770969 8.050502 7.498140 6.819534 8.471277 8.467687 8.378380 8.830707 8.440501 9.500517 4.730080 3.282178 1.085147 2.224867 0.000000 5.989022 5.528030 7.049388 6.819006 7.858013 8.322818 6.838960 7.898513 8.672527 8.417003 9.175311 7.901999 7.157002 8.885011 9.734054 8.890557 4.729848 3.277297 2.222473 1.085169 2.773342 0.000000 4.001066 3.422374 4.979890 4.713705 6.117514 6.302337 5.030270 5.844441 6.780285 6.833900 7.124909 5.970007 5.552007 6.821635 7.866356 7.012451 2.608050 1.351250 2.196868 1.379895 3.265591 2.168386 0.000000 4.390569 3.349506 5.222139 4.738313 6.640461 6.593603 4.625295 5.749822 7.199881 7.417131 7.341475 5.698252 5.028002 6.782874 8.292384 6.704551 2.857792 2.075044 3.186805 2.157263 4.234778 2.589193 1.023109 0.000000 3.202951 3.883487 4.402064 4.714905 4.727153 5.465255 5.990446 6.006905 5.592991 5.276021 6.417859 6.547210 6.749840 6.771343 6.610445 7.611376 2.605434 1.354657 1.379610 2.191179 2.169183 3.259716 2.142339 3.114750 0.000000 2.920404 4.148379 4.107824 4.693215 4.006455 4.974101 6.359747 5.994862 4.925251 4.477545 5.956146 6.716654 7.210258 6.625884 5.883317 7.761809 2.854365 2.075068 2.147006 3.174952 2.579536 4.222619 3.110438 4.042278 1.013211 0.000000 3.089774 2.982991 3.836373 3.785946 4.971996 4.979264 4.787971 4.899325 5.456278 5.736671 5.749137 5.317153 5.528708 5.698322 6.472823 6.329395 2.266878 2.971299 4.893869 4.530943 5.883192 5.254825 3.344590 3.070513 4.064749 4.489249 0.000000 2.946195 3.641967 3.828932 4.171063 4.350940 4.765146 5.646169 5.356533 4.981587 4.986471 5.621274 5.992992 6.467894 6.011935 5.944951 6.999668 2.653708 3.365667 5.108361 4.988035 5.992278 5.779165 3.964193 3.897917 4.190601 4.426361 1.091260 0.000000 4.199731 3.767047 5.055223 4.847636 6.132140 6.271231 5.285555 5.909767 6.732095 6.827425 7.049356 6.091199 5.827868 6.810225 7.768040 7.088313 3.064229 3.143619 4.661872 3.998115 5.649444 4.489152 2.949232 2.446947 4.207824 4.870743 1.370994 2.107147 0.000000 4.733634 4.675720 5.776894 5.748488 6.434508 6.939329 6.318433 6.892936 7.219975 6.989372 7.801832 7.134882 6.849976 7.771595 8.241764 8.150406 3.713307 3.444595 4.472359 3.853862 5.346117 4.244848 3.136837 2.817043 4.230494 4.912423 2.179680 2.491111 1.098924 0.000000 4.931370 3.779567 5.603133 5.040857 7.113520 6.918751 4.730470 5.910849 7.579135 7.901201 7.587813 5.776467 5.047006 6.914368 8.636739 6.708163 3.528580 3.469490 4.914033 3.943993 5.945832 4.218647 2.856610 1.967716 4.654858 5.457770 2.381206 3.351454 1.377050 2.090197 0.000000 6.302661 5.145100 6.989144 6.398917 8.412524 8.286360 5.788440 7.182541 8.921659 9.147193 8.940634 6.914070 5.905803 8.188005 9.968301 7.764562 4.920168 4.708946 5.794115 4.676363 6.748219 4.649214 3.869447 2.955892 5.777534 6.641115 3.561429 4.407050 2.347313 2.597478 1.404695 0.000000 6.663366 5.801691 7.524929 7.086332 8.655655 8.814343 6.688383 7.991764 9.316621 9.295990 9.557864 7.813944 6.847804 8.995315 10.370071 8.711811 5.314081 4.832068 5.515586 4.398269 6.367007 4.228119 3.885624 3.135791 5.702085 6.596826 3.997114 4.679023 2.639569 2.413062 2.082915 1.106710 0.000000 6.895008 5.403868 7.473084 6.701420 9.129785 8.809643 5.634528 7.344639 9.556912 9.922225 9.393725 6.876684 5.556528 8.388205 10.613232 7.648275 5.418987 5.156729 6.167393 4.934587 7.117710 4.764865 4.178620 3.193260 6.245661 7.155564 4.370005 5.311868 3.262724 3.605523 2.028335 1.097864 1.794527 0.000000 6.709582 5.621135 7.312713 6.743856 8.706431 8.534253 6.171016 7.453912 9.164024 9.425720 9.142618 7.197482 6.281670 8.400056 10.168484 7.990684 5.458749 5.480714 6.718979 5.678002 7.676909 5.705179 4.804997 3.913633 6.586112 7.381606 3.741170 4.494118 2.677591 2.952575 2.075086 1.102739 1.792428 1.792307 0.000000 3.192718 2.536561 3.522386 3.189269 5.159402 4.653614 4.006974 4.103735 5.361980 6.036838 5.256864 4.445181 4.755974 4.900274 6.343815 5.403578 2.436123 3.504088 5.625566 5.215338 6.652875 5.931502 3.906787 3.507092 4.714015 5.089155 1.090866 1.858976 2.124712 3.117553 2.657817 3.847515 4.526071 4.493626 3.911311 0.000000 3.868708 1.397531 3.691571 2.421125 6.216400 4.971829 1.396541 2.806319 6.099943 7.261183 5.287190 2.424449 2.160861 3.899783 7.082528 3.412703 2.742361 3.480705 5.462313 4.932839 6.490129 5.562697 3.663433 3.291907 4.700175 5.156951 3.644957 4.539780 4.067029 5.047736 3.589717 4.784704 5.577591 4.769730 5.293512 3.069267 0.000000 4.447572 2.166498 4.550842 3.421345 6.867702 5.893463 2.154372 3.900229 6.923581 7.863057 6.301429 3.409728 2.477055 4.993634 7.948777 4.306502 3.053032 3.352978 5.111116 4.345661 6.156104 4.813259 3.122959 2.554708 4.600097 5.244953 3.659401 4.665748 3.694668 4.604441 2.921060 3.988275 4.751804 3.843073 4.629065 3.281033 1.094243 0.000000 1.399113 3.870097 2.422948 3.691441 1.397772 2.804778 6.212742 4.970876 2.422002 2.163528 3.898125 6.098540 7.257570 5.283808 3.410784 7.081405 2.738106 3.441323 4.773543 5.430273 5.339277 6.495592 4.745402 5.280954 3.449964 2.871333 3.823944 3.296160 4.878067 5.156015 5.838619 7.133992 7.334308 7.844026 7.507642 4.164703 5.249720 5.756875 0.000000 2.170220 4.449957 3.425406 4.552187 2.155667 3.900920 6.865760 5.894636 3.408966 2.479216 4.994158 6.924319 7.861030 6.300406 4.306045 7.949797 3.049463 3.307001 4.239250 4.987130 4.705719 6.017969 4.506018 5.127270 3.060812 2.502781 3.861894 3.231514 4.693334 4.737456 5.751744 6.951380 6.987697 7.725515 7.363942 4.463865 5.757993 6.085671 1.096647 0.000000 C18H18BN2O(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 0 271.0163999999999 AuxInfo=1/0/N:9,12,5,7,6,8,39,37,19,20,3,4,1,2,18,17,25,23;27,32,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);/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;1.3,3.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHC3HC3HOCHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;s27;s27;s29;s29;s31;s32;s32;s32;s27;s2s7;s37;s1s5;s39;/rC:-1.4197,-1.008,.2704;-.4301,1.1499,-.4454;-2.4275,-.0182,.1304;-1.8367,1.2671,-.2993;-3.139,-2.5963,.9196;-3.7652,-.3169,.3829;-.3571,3.4815,-1.1079;-2.4883,2.4735,-.5536;-4.1184,-1.611,.7739;-3.425,-3.603,1.235;-4.5379,.4492,.2754;-1.7433,3.5815,-.9611;.2182,4.3561,-1.4224;-3.5725,2.5569,-.439;-5.1657,-1.8521,.9715;-2.2455,4.5307,-1.1629;-.0326,-.3292,-.0516;1.0936,-1.1129,-.7731;2.2243,-2.7352,-1.8598;3.0904,-1.7163,-1.6214;2.3692,-3.687,-2.3604;4.1424,-1.6127,-1.8663;2.3782,-.7375,-.9589;2.7523,.108,-.5207;1.0124,-2.3462,-1.3275;.1365,-2.8535,-1.3731;.9439,.0434,1.9599;.4716,-.7677,2.5166;2.3129,.0394,1.8855;2.9312,-.8364,2.1273;2.9704,1.0366,1.2003;4.2405,1.3663,1.7018;4.9096,.485,1.7237;4.6733,2.1267,1.0387;4.1705,1.7765,2.723;.418,.9989,1.9404;.2954,2.2742,-.8487;1.384,2.223,-.9464;-1.7966,-2.2933,.6747;-1.0383,-3.071,.8261; 0.3576368 0.2458113 0.1861067 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= 1053 1053 1053 1053 1053 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -905.849630014695 -906.074286324189 -0.224656309494 -906.306225898460 -0.231939574272 -906.306498903160 -0.000273004700 -906.306552742634 -0.000053839473 -906.306565240818 -0.000012498184 -906.306566247052 -0.000001006234 -906.306566558517 -0.000000311466 -906.306566670650 -0.000000112133 -906.306566718433 -0.000000047782 -906.306566737774 -0.000000019342 -906.306566742190 -0.000000004416 -906.306566742989 -0.000000000799 -906.306566743184 -0.000000000195 -906.306566743230 -0.000000000046 -906.306566743300 -0.000000000070 -906.306566743 16 0.7861 9.013208872969e+02 -5.495232019212e+03 1.993811155904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570585586 LenY= 1569456680 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. 0.7861 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 C C C C C C C C C H H C H H H H B C C C H H N H N H C H C H O C H H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 13 1 13 1 17 13 1 1 1 1 13 1 13 1 -0.01170 -0.01919 0.00395 0.00260 -0.00451 -0.00424 -0.00411 -0.00426 0.00390 0.00030 0.00040 0.00352 0.00026 0.00029 -0.00089 -0.00082 0.04046 -0.02127 -0.00248 -0.00046 0.00009 -0.00038 0.00613 -0.00073 0.01281 -0.00098 -0.03505 0.00452 0.04003 -0.00617 0.00776 0.01337 0.00070 0.00001 0.00017 0.01001 0.00387 -0.00084 0.00342 -0.00084 -13.14910 -21.57103 4.44187 2.91889 -5.07097 -4.76524 -4.61545 -4.78668 4.38833 1.34025 1.80311 3.95936 1.14062 1.30048 -3.99825 -3.66496 58.03792 -23.90697 -2.79223 -0.51363 0.39689 -1.71010 1.98168 -3.26290 4.13884 -4.38608 -39.40319 20.20069 45.00618 -27.58029 -4.70262 15.03605 3.12645 0.03864 0.74567 44.75196 4.35230 -3.75760 3.84640 -3.74038 -4.69193 -7.69708 1.58497 1.04153 -1.80945 -1.70036 -1.64691 -1.70801 1.56587 0.47823 0.64340 1.41280 0.40700 0.46405 -1.42667 -1.30775 20.70937 -8.53060 -0.99634 -0.18328 0.14162 -0.61020 0.70711 -1.16429 1.47684 -1.56506 -14.06004 7.20811 16.05932 -9.84133 -1.67801 5.36524 1.11559 0.01379 0.26608 15.96861 1.55301 -1.34081 1.37249 -1.33466 -4.38607 -7.19532 1.48165 0.97364 -1.69149 -1.58951 -1.53955 -1.59667 1.46379 0.44706 0.60145 1.32070 0.38047 0.43380 -1.33367 -1.22250 19.35937 -7.97451 -0.93139 -0.17133 0.13239 -0.57043 0.66102 -1.08839 1.38057 -1.46304 -13.14349 6.73823 15.01245 -9.19980 -1.56863 5.01549 1.04287 0.01289 0.24873 14.92765 1.45177 -1.25340 1.28302 -1.24766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.011197 0.011043 -0.029030 -0.028367 0.014328 0.015437 0.010333 0.010658 -0.029709 0.001953 0.001684 -0.030278 -0.000009 -0.000363 0.004184 -0.002751 -0.046840 -0.012022 0.004189 -0.010339 -0.000434 0.002628 -0.051664 -0.005038 -0.066796 0.002372 0.088048 0.008378 -0.274096 -0.014880 -0.089257 0.014761 0.006800 0.001989 0.001498 0.006976 -0.025918 0.001692 -0.026331 -0.000008 0.009117 0.011291 -0.022693 -0.019393 0.008880 0.010438 0.009692 0.011846 -0.029045 -0.000648 -0.000317 -0.022395 0.001131 0.001726 -0.004057 0.002937 -0.105879 -0.018010 0.000371 -0.010701 0.000817 -0.002601 -0.035400 0.001293 -0.000284 0.001924 0.058200 -0.007397 -0.132088 0.014366 -0.055536 -0.006533 -0.003583 0.000068 0.000228 -0.009664 -0.021087 -0.000754 -0.022879 0.001671 -0.020314 -0.022333 0.051723 0.047761 -0.023208 -0.025875 -0.020025 -0.022504 0.058753 -0.001304 -0.001366 0.052673 -0.001123 -0.001363 -0.000127 -0.000186 0.152719 0.030032 -0.004560 0.021040 -0.000383 -0.000028 0.087064 0.003744 0.067080 -0.004296 -0.146248 -0.000980 0.406183 0.000514 0.144793 -0.008228 -0.003216 -0.002057 -0.001727 0.002689 0.047005 -0.000939 0.049210 -0.001663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.004100 0.003514 -0.000611 -0.001173 -0.000503 0.000502 -0.002590 -0.001966 0.004104 0.000371 0.001129 0.001306 -0.001260 -0.000762 0.002519 -0.003475 0.015363 -0.021916 -0.002785 -0.003575 -0.000836 -0.000411 -0.008398 0.005493 -0.036858 0.006848 -0.022590 -0.004419 0.049859 -0.028024 -0.037703 0.006011 0.000578 0.003883 0.005602 0.004939 0.001500 -0.000359 0.004700 -0.001036 -0.028667 -0.008998 -0.001027 0.005230 -0.003193 -0.006197 -0.003661 -0.004136 0.011126 -0.000413 -0.000708 0.010850 0.000314 0.000156 -0.001302 0.001340 0.128351 0.045931 0.000707 0.005243 -0.000448 -0.001637 0.016227 -0.000684 0.048637 0.000628 -0.065936 0.001445 0.122207 0.016799 -0.057338 -0.000318 0.000016 -0.000893 0.002965 -0.000306 0.013729 -0.000660 0.008378 0.000332 -0.013580 -0.004535 0.031586 0.025127 -0.009509 -0.010825 -0.008084 -0.010238 0.023469 -0.000204 -0.000572 0.023580 -0.000767 -0.000812 0.000696 -0.000522 0.035949 -0.035233 0.004031 -0.009053 0.001868 0.000386 -0.056267 0.000115 -0.105902 0.000154 -0.071157 0.003869 0.327737 0.000715 0.143959 -0.001456 0.000102 -0.000720 0.001998 0.001452 0.016149 -0.001246 0.023294 -0.000818 0.4796 0.2655 0.8364 -0.3064 0.9438 -0.1239 0.8223 0.1968 -0.534 -0.0411 0.0122 0.0288 -5.51 1.641 3.869 -1.966 0.586 1.381 -1.838 0.547 1.291 1 C 13 0.2322 0.0985 0.9677 -0.6396 0.765 0.0756 0.7328 0.6365 -0.2407 -0.025 0.0079 0.0171 -3.349 1.061 2.288 -1.195 0.378 0.816 -1.117 0.354 0.763 2 C 13 0.0417 0.9381 -0.3439 0.999 -0.0348 0.0263 -0.0127 0.3447 0.9386 -0.0343 -0.029 0.0633 -4.603 -3.896 8.499 -1.642 -1.39 3.033 -1.535 -1.3 2.835 3 C 13 0.7586 0.6044 -0.2433 -0.6493 0.7324 -0.2051 0.0542 0.3136 0.948 -0.031 -0.0254 0.0564 -4.157 -3.407 7.564 -1.483 -1.216 2.699 -1.387 -1.137 2.523 4 C 13 0.0793 0.2628 0.9616 -0.1129 0.9608 -0.2532 0.9904 0.0885 -0.1058 -0.0261 0.0114 0.0146 -3.498 1.536 1.962 -1.248 0.548 0.7 -1.167 0.512 0.655 5 C 13 0.1289 0.2572 0.9577 -0.4703 0.8661 -0.1694 0.8731 0.4286 -0.2326 -0.0296 0.0123 0.0173 -3.974 1.648 2.326 -1.418 0.588 0.83 -1.326 0.55 0.776 6 C 13 0.1263 0.2503 0.9599 0.7892 0.5609 -0.2501 -0.601 0.7892 -0.1267 -0.0226 0.0097 0.013 -3.035 1.295 1.739 -1.083 0.462 0.621 -1.012 0.432 0.58 7 C 13 0.1225 0.2659 0.9562 0.9696 0.1737 -0.1725 -0.2119 0.9482 -0.2365 -0.0259 0.011 0.0148 -3.473 1.482 1.991 -1.239 0.529 0.711 -1.158 0.494 0.664 8 C 13 -0.29 0.936 -0.1992 0.9492 0.2548 -0.1848 0.1222 0.2427 0.9624 -0.0353 -0.0308 0.0661 -4.739 -4.129 8.868 -1.691 -1.473 3.164 -1.581 -1.377 2.958 9 C 13 0.0955 0.2195 0.9709 -0.1683 0.9649 -0.2016 0.9811 0.1441 -0.1291 -0.0014 -7.0E-4 0.0021 -0.742 -0.358 1.1 -0.265 -0.128 0.392 -0.248 -0.119 0.367 10 H 1 0.0866 0.3335 0.9387 -0.4653 0.8468 -0.2579 0.8809 0.4144 -0.2285 -0.0016 -8.0E-4 0.0024 -0.872 -0.407 1.28 -0.311 -0.145 0.457 -0.291 -0.136 0.427 11 H 1 0.8782 0.4203 -0.2283 -0.4636 0.8654 -0.19 0.1177 0.2727 0.9549 -0.0325 -0.0283 0.0607 -4.358 -3.794 8.151 -1.555 -1.354 2.909 -1.454 -1.265 2.719 12 C 13 0.0954 0.336 0.937 0.8515 0.4599 -0.2517 -0.5155 0.8219 -0.2423 -0.0014 -8.0E-4 0.0021 -0.729 -0.417 1.146 -0.26 -0.149 0.409 -0.243 -0.139 0.382 13 H 1 0.0302 0.246 0.9688 0.9554 0.2778 -0.1003 -0.2938 0.9286 -0.2267 -0.0016 -6.0E-4 0.0022 -0.835 -0.32 1.155 -0.298 -0.114 0.412 -0.278 -0.107 0.385 14 H 1 -0.2866 0.9346 -0.2107 0.138 0.2579 0.9563 0.9481 0.245 -0.2029 -0.005 -1.0E-4 0.0051 -2.66 -0.068 2.728 -0.949 -0.024 0.974 -0.887 -0.023 0.91 15 H 1 0.8915 0.3944 -0.2229 0.1123 0.2842 0.9522 -0.4389 0.8739 -0.2091 -0.0046 -2.0E-4 0.0048 -2.467 -0.098 2.565 -0.88 -0.035 0.915 -0.823 -0.033 0.855 16 H 1 0.5181 0.7775 -0.3566 0.7361 -0.6176 -0.2771 0.4357 0.1189 0.8922 -0.1121 -0.1081 0.2202 -19.198 -18.501 37.699 -6.85 -6.602 13.452 -6.404 -6.171 12.575 17 B 11 0.8175 -0.0903 -0.5689 0.2964 0.9128 0.281 0.4939 -0.3983 0.7729 -0.0416 -0.036 0.0775 -5.577 -4.827 10.405 -1.99 -1.722 3.713 -1.86 -1.61 3.471 18 C 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2.87100 2.87309 2.88342 2.88863 2.89518 2.89630 2.90499 2.91678 2.92500 2.93404 2.93430 2.93846 2.94946 2.95206 2.96584 2.97217 2.97728 2.98010 2.98666 2.99670 3.00230 3.00830 3.01559 3.02191 3.02829 3.03079 3.03616 3.04362 3.05163 3.05453 3.06131 3.06983 3.07109 3.07644 3.08114 3.08676 3.09273 3.10653 3.10770 3.11271 3.11754 3.11995 3.12431 3.13533 3.13585 3.14404 3.14759 3.15460 3.16194 3.16493 3.16905 3.17391 3.17911 3.18333 3.18794 3.19093 3.19164 3.20200 3.20745 3.21524 3.21849 3.22513 3.23355 3.24412 3.25082 3.25661 3.26444 3.26604 3.27470 3.28025 3.28170 3.28727 3.29084 3.29889 3.29992 3.31078 3.31331 3.32004 3.32248 3.32409 3.33458 3.33776 3.34539 3.34798 3.35426 3.35948 3.36399 3.37250 3.37567 3.38166 3.38857 3.39497 3.39972 3.40880 3.41347 3.42360 3.42772 3.43194 3.43840 3.44532 3.45123 3.45616 3.46308 3.46536 3.47708 3.48302 3.48856 3.49067 3.49809 3.50094 3.50846 3.51336 3.52469 3.52805 3.53096 3.53990 3.55326 3.55938 3.56277 3.56808 3.57757 3.58287 3.59195 3.59239 3.59671 3.60373 3.61008 3.61691 3.62094 3.62796 3.63362 3.64155 3.64361 3.64620 3.65262 3.65857 3.66088 3.66690 3.66875 3.67444 3.68535 3.69507 3.69778 3.70415 3.70995 3.72423 3.73081 3.73540 3.74394 3.74936 3.75028 3.75825 3.76461 3.76957 3.77289 3.78037 3.78439 3.79940 3.80958 3.81602 3.82318 3.83072 3.83541 3.83767 3.84760 3.86005 3.86521 3.86829 3.87284 3.87419 3.87981 3.88671 3.88835 3.89404 3.90536 3.91455 3.92030 3.92405 3.93032 3.93160 3.94235 3.94401 3.94764 3.95604 3.96346 3.97260 3.97693 3.98104 3.99292 3.99938 4.01843 4.02288 4.02735 4.02937 4.04125 4.04745 4.05108 4.05776 4.06878 4.07239 4.07763 4.08408 4.08934 4.09163 4.10821 4.12026 4.12134 4.13261 4.13802 4.14645 4.15466 4.16212 4.16682 4.18234 4.19006 4.19612 4.20207 4.20498 4.21140 4.22503 4.23198 4.24786 4.24845 4.25722 4.26857 4.27663 4.28373 4.29097 4.29650 4.30072 4.30417 4.30792 4.31261 4.31818 4.31908 4.32945 4.33283 4.33713 4.34393 4.35296 4.36424 4.36810 4.38279 4.38528 4.38828 4.39590 4.40979 4.41744 4.42342 4.43048 4.43854 4.44643 4.45347 4.45644 4.46184 4.47272 4.47620 4.48475 4.49473 4.51338 4.51803 4.52536 4.53359 4.54368 4.55218 4.55669 4.56458 4.56513 4.58430 4.58923 4.59592 4.61229 4.64722 4.64838 4.67390 4.67595 4.68998 4.69525 4.71528 4.73670 4.74199 4.74632 4.76049 4.76567 4.77333 4.77478 4.78858 4.79104 4.80744 4.81185 4.83336 4.83602 4.84594 4.84800 4.85076 4.86363 4.88600 4.88862 4.89339 4.89907 4.90992 4.91220 4.92939 4.93142 4.93968 4.95832 4.97461 4.98120 4.99053 4.99829 5.00475 5.01328 5.02353 5.03084 5.04099 5.05190 5.05864 5.06379 5.07020 5.07722 5.08721 5.10201 5.10948 5.12593 5.13798 5.15391 5.16164 5.18204 5.18859 5.20392 5.22099 5.23672 5.25533 5.26284 5.27822 5.28296 5.29438 5.31849 5.32686 5.33868 5.35229 5.35812 5.36304 5.36752 5.38137 5.40032 5.42233 5.42464 5.42787 5.43668 5.43866 5.45099 5.47543 5.49228 5.50915 5.51647 5.53200 5.54627 5.56358 5.58457 5.58863 5.61400 5.63442 5.63869 5.65213 5.65730 5.66756 5.69753 5.71289 5.72187 5.74998 5.75746 5.77697 5.79390 5.80167 5.81272 5.83340 5.86460 5.89062 5.90024 5.92331 5.95236 5.96350 5.97771 6.08968 6.09510 6.10201 6.12933 6.13602 6.19892 6.23859 6.25571 6.26573 6.37158 6.48280 6.54492 6.60399 6.65122 6.76198 6.78718 6.88398 6.91301 6.97404 7.01379 7.15039 7.40876 7.49256 15.78898 22.87910 23.00246 23.16722 23.19325 23.20462 23.25068 23.29071 23.30858 23.33085 23.37312 23.46690 23.51427 23.56578 23.60888 23.65180 23.67071 24.01692 24.17099 33.05690 33.06997 44.36371 2-A. 6.1335 -3.6189 -1.6108 7.3014 -107.8014 -116.8818 -131.5206 -3.6446 -3.5534 6.7726 10.9332 1.8528 -12.7860 -3.6446 -3.5534 6.7726 103.9573 -42.1023 -2.1921 26.6767 10.8463 0.5466 34.9470 -18.9228 -26.2849 18.6813 -4138.5563 -2755.2714 -1243.7326 3.0907 -22.2562 -27.4192 64.0640 12.8306 75.4013 -1189.8443 -958.1009 -649.3583 43.7080 -41.2142 -11.4953 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-906.3065667 S2=0.786142 S2-1=0. S2A=0.750549 RMSD=7.676e-09 Dipole=2.5397861,-1.2264505,-0.545074 Quadrupole=8.7332116,0.8099038,-9.5431153,-2.3395545,-2.2407139,4.934684 PG=C01 [X(C18H18B1N2O1)] 0 -1.3617815869 -1.1244043482 0.1300018534 0 -0.5067323163 1.1155411166 -0.5022546227 0 -2.4341478954 -0.2098536987 -0.0398021628 0 -1.9232828272 1.1244253039 -0.4196154381 0 -2.9837961162 -2.8495130259 0.6714786822 0 -3.755491815 -0.6127083248 0.1451624362 0 -0.5801469183 3.4591492958 -1.1208125229 0 -2.6519611534 2.2837831494 -0.68337139 0 -4.0272260894 -1.9372971466 0.497288823 0 -3.2068876456 -3.8810098813 0.9560968113 0 -4.5781425156 0.0956414074 0.0149468604 0 -1.9752098374 3.4524109747 -1.0368798513 0 -0.0589216788 4.3805146282 -1.3933772793 0 -3.7434700903 2.2836636145 -0.6178283968 0 -5.0611597393 -2.2598228317 0.6418003467 0 -2.5379700963 4.3654550786 -1.245681292 0 -0.0168079274 -0.3374646954 -0.1156172048 0 1.1966533271 -1.020009341 -0.7972041636 0 2.4944130978 -2.5307877702 -1.857697621 0 3.2694841241 -1.4551701565 -1.5620140471 0 2.7331415915 -3.4587116364 -2.3671181709 0 4.320711556 -1.2683796119 -1.7559786956 0 2.4563896672 -0.5460223795 -0.9166929985 0 2.7454538135 0.315881125 -0.4473146147 0 1.2338570023 -2.2443439551 -1.3757504737 0 0.401746108 -2.8145977256 -1.4706161219 0 0.8371963096 0.0656974768 1.9451764913 0 0.4028565496 -0.7896235487 2.465390548 0 2.2045174161 0.1654030155 1.9343427817 0 2.8755996245 -0.6665167414 2.189669982 0 2.8150550666 1.2227715764 1.2975673848 0 4.032724294 1.6359303563 1.8630315596 0 4.7647608349 0.8067821153 1.9010034087 0 4.4363250158 2.4399655848 1.2337949399 0 3.8860111838 2.0187954148 2.8867124261 0 0.2420157474 0.9794699166 1.9174566852 0 0.1492351863 2.2989057569 -0.8521792087 0 1.2419562687 2.3310846968 -0.9000660726 0 -1.6584456301 -2.4422355619 0.4944569863 0 -0.8512039059 -3.1640532234 0.6675863421