Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 90 91 439 (5D, 7F) def2SVP 126 126 C1[X(C18H21BIN2O)] C1[X(C18H21BIN2O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 397.9208699999999 0 2 AuxInfo=1/0/N:8,12,28,34,33,35,38,36,18,19,20,22,3,2,17,37,24,1,16,44,6,7,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2/rA:44nC3C3C3HHNNCHHHCHHHB4C3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI2/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s16s37;/rC:-.7151,2.3122,-.032;-.4352,3.6984,1.7145;-.0537,4.3673,.5973;-.4474,4.0088,2.7549;.3278,5.376,.4718;-.2352,3.5099,-.465;-.8378,2.4418,1.3187;.114,3.8045,-1.8406;.4092,4.8584,-1.9098;.949,3.1673,-2.1635;-.7441,3.6202,-2.4989;-1.2183,1.3852,2.2395;-.9015,.4184,1.8313;-.711,1.5557,3.1972;-2.306,1.3621,2.3915;-.9353,1.042,-.9219;-2.1189,.0441,-.5627;-2.0671,-1.3331,-.8188;-3.3368,.5281,-.0391;-3.1388,-2.1932,-.5569;-1.1502,-1.7641,-1.2301;-4.4205,-.3005,.2306;-3.4496,1.6004,.1554;-4.333,-1.6801,-.0216;-3.0291,-3.2551,-.7739;-5.3556,.0953,.6321;-5.4404,-2.4215,.2787;-5.4371,-3.8026,.0402;-4.6576,-4.3211,.6262;-6.4199,-4.1801,.3496;-5.2878,-4.0364,-1.0287;-.702,1.2271,-2.0971;4.299,-3.168,.8345;5.5489,-2.6014,.5842;5.633,-1.3151,.0512;4.4704,-.5938,-.2319;3.228,-1.1683,.0225;3.1333,-2.4515,.5538;4.2287,-4.1762,1.2511;6.4593,-3.1636,.8041;6.6104,-.8679,-.1476;4.5404,.4136,-.6511;2.1548,-2.8982,.7504;1.3261,.005,-.4321; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=52_TS_PhI_8.log chk=52_TS_PhI_8.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 17 17 18 18 19 19 20 20 22 22 24 27 28 28 28 33 33 33 34 34 35 35 36 36 37 37 38 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 32 44 18 19 20 21 22 23 24 25 24 26 27 28 29 30 31 34 38 39 35 40 36 41 37 42 38 44 43 1.3609 1.3625 1.5665 1.3569 1.0857 1.3776 1.0857 1.3771 1.4495 1.4523 1.0966 1.0989 1.0971 1.0962 1.0971 1.0984 1.5893 1.2123 2.5356 1.4018 1.4112 1.3989 1.0934 1.3906 1.0957 1.4056 1.0895 1.4052 1.0919 1.3661 1.4015 1.1045 1.0974 1.1043 1.395 1.3968 1.0931 1.3949 1.0923 1.3971 1.0931 1.3922 1.0934 1.3921 2.2805 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 32 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 24 27 27 27 29 29 30 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 32 44 32 44 44 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 28 29 30 31 30 31 31 38 39 39 35 40 40 36 41 41 37 42 42 38 44 44 37 43 43 105.2707 125.6244 128.8794 130.6374 107.1678 122.1932 130.6837 106.9286 122.3877 110.4281 124.4546 125.0074 110.2031 125.656 123.921 108.67 110.1235 110.2975 109.5233 109.5185 108.6958 109.2601 108.6126 111.2502 109.1763 108.6155 109.8987 119.0402 113.5657 95.5361 117.2791 111.3312 94.4798 123.2302 120.7451 115.8932 122.7807 119.1424 118.0731 122.6923 119.364 117.9392 119.8552 119.0 121.1449 120.1092 121.5159 118.3733 118.6602 125.0511 116.2885 119.7013 111.9643 106.7952 111.9448 108.7179 108.5852 108.7326 120.2224 120.0414 119.7362 119.808 120.0996 120.0923 120.222 120.0389 119.7392 119.51 120.0022 120.4878 120.7177 119.7064 119.5759 119.5199 120.079 120.401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 16 16 44 44 37 37 14 14 -1 -2 180.3308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4819 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 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 32 32 44 44 1 1 17 17 32 32 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 22 24 24 24 38 38 39 39 34 34 39 39 33 33 40 40 34 34 41 41 35 35 42 42 36 36 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 17 17 17 17 17 17 37 37 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 27 27 28 28 28 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 3 8 3 8 2 12 2 12 17 32 44 17 32 44 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 18 19 18 19 18 19 36 38 36 38 36 38 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 28 28 29 30 31 35 40 35 40 37 43 37 43 36 41 36 41 37 42 37 42 38 44 38 44 33 43 33 43 0.3943 176.7417 -174.5427 1.8047 -0.2245 -174.9894 174.4883 -0.2766 -148.2527 -3.7536 93.594 38.0258 -177.4751 -80.1275 -0.2856 179.8145 -179.8355 0.2646 -0.0261 174.8482 -179.6224 -4.7482 -0.4185 -176.7414 179.6713 3.3485 176.3787 -63.6546 56.3129 -7.8011 112.1656 -127.8669 28.9226 147.924 -90.9908 -145.1545 -26.1531 94.9321 -149.3662 34.9763 67.4243 -108.2332 -39.7765 144.566 -58.5394 122.5813 177.2542 -1.6251 56.2217 -122.6577 -176.8891 3.8337 -1.0374 179.6854 176.9144 -2.3043 0.9516 -178.267 0.3947 -179.6064 179.6793 -0.3219 -0.2214 -179.7619 179.0078 -0.5327 0.3895 -179.7523 -179.6093 0.2488 -0.4718 179.6577 179.083 -0.7875 -0.6392 179.2219 61.3696 -179.7379 -60.8385 -0.031 -179.9767 179.9333 -0.0124 0.0052 179.967 -179.9592 0.0026 0.0159 -179.9251 179.9616 0.0206 0.0248 -179.9053 179.966 0.0359 -0.0511 179.847 179.8787 -0.2231 0.0362 -179.9256 -179.8621 0.1762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 463 A 439 A 764 463 2041.8289781560 44 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 124 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02037 0.00002 0.00097 0.00144 0.00203 0.00426 0.00545 0.00756 0.00843 0.01154 0.01207 0.01312 0.01460 0.01573 0.01683 0.01741 0.01832 0.01839 0.01899 0.01919 0.02071 0.02256 0.02346 0.02418 0.02496 0.02583 0.02693 0.02755 0.02869 0.02909 0.02971 0.03046 0.03130 0.03187 0.03440 0.04085 0.04772 0.05481 0.05894 0.05907 0.06023 0.06049 0.06220 0.08685 0.08690 0.09735 0.10058 0.10269 0.10640 0.10757 0.10937 0.11302 0.11534 0.11620 0.12036 0.12182 0.12417 0.12575 0.12860 0.13384 0.13393 0.13446 0.15222 0.17458 0.17766 0.17965 0.18002 0.18107 0.18164 0.18706 0.18813 0.18885 0.18980 0.19069 0.19467 0.19602 0.21165 0.21606 0.22514 0.22700 0.23460 0.26066 0.27089 0.27913 0.28625 0.32110 0.32688 0.33175 0.33221 0.34425 0.34689 0.35057 0.35115 0.35270 0.35454 0.35515 0.35542 0.35936 0.36041 0.36193 0.36232 0.36254 0.36487 0.36549 0.36936 0.37048 0.38280 0.38381 0.38429 0.38735 0.41384 0.42375 0.42586 0.42915 0.42979 0.44674 0.46075 0.46981 0.47903 0.48737 0.49105 0.50088 0.51620 0.52563 0.53040 0.58034 5.525800303e-12 0.00000000e+00 Linear search 1 2 3 0.00418953 0.00001334 0.00000000 0.00000808 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.56015 2.56137 2.99360 2.56574 2.05167 2.60089 2.05161 2.60090 2.74315 2.74878 2.07169 2.07639 2.07248 2.07436 2.07199 2.07332 3.01646 2.29278 4.78443 2.64115 2.66428 2.64266 2.06534 2.62381 2.07075 2.63990 2.06079 2.64807 2.06331 2.55823 2.64426 2.08752 2.07339 2.08711 2.63734 2.64290 2.06601 2.63719 2.06436 2.64296 2.06614 2.62115 2.06641 2.62122 4.68513 2.06607 1.84395 2.19690 2.24005 2.28070 1.86850 2.13398 2.28218 1.86417 2.13683 1.92557 2.17196 2.18227 1.92250 2.18482 2.17204 1.89563 1.91521 1.92607 1.91391 1.91247 1.90055 1.90702 1.89090 1.93563 1.91111 1.89812 1.92095 2.03610 1.96341 1.66931 2.03641 1.97248 1.72454 2.19215 2.06407 2.02652 2.13862 2.08117 2.06333 2.13820 2.08539 2.05959 2.09264 2.07654 2.11401 2.09413 2.12187 2.06717 2.07618 2.17610 2.03090 2.07380 1.95375 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0.00013 0.00000 -0.00001 -0.00002 -0.00004 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00008 -0.00072 -0.00074 -0.00075 -0.00087 -0.00088 -0.00089 -0.00006 -0.00004 -0.00009 -0.00008 -0.00008 -0.00006 0.00705 0.00687 0.00705 0.00687 0.00704 0.00686 0.00004 0.00002 0.00003 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00009 -0.00009 0.00007 0.00007 0.00007 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00004 -0.00003 -0.00006 2.56014 2.56136 2.99361 2.56573 2.05167 2.60089 2.05161 2.60090 2.74315 2.74877 2.07169 2.07640 2.07248 2.07435 2.07199 2.07332 3.01645 2.29278 4.78443 2.64115 2.66427 2.64266 2.06534 2.62381 2.07075 2.63990 2.06079 2.64807 2.06331 2.55823 2.64426 2.08752 2.07339 2.08711 2.63734 2.64290 2.06601 2.63719 2.06436 2.64296 2.06614 2.62115 2.06641 2.62123 4.68515 2.06607 1.84395 2.19689 2.24006 2.28071 1.86850 2.13398 2.28218 1.86417 2.13683 1.92557 2.17196 2.18227 1.92251 2.18484 2.17203 1.89563 1.91521 1.92607 1.91391 1.91247 1.90055 1.90701 1.89090 1.93566 1.91110 1.89813 1.92093 2.03612 1.96341 1.66929 2.03642 1.97247 1.72453 2.19214 2.06407 2.02652 2.13862 2.08117 2.06333 2.13820 2.08539 2.05959 2.09264 2.07653 2.11401 2.09413 2.12188 2.06717 2.07618 2.17610 2.03090 2.07380 1.95375 1.86346 1.95322 1.89824 1.89508 1.89860 2.09814 2.09452 2.09052 2.09526 2.09391 2.09402 2.09729 2.09450 2.09140 2.07214 2.10106 2.10998 2.13227 2.07333 2.07759 2.07126 2.10210 2.10982 3.14609 3.01786 0.01229 3.06923 -3.06151 -0.00456 -0.01054 -3.06164 3.06100 0.00990 -2.61401 -0.19259 1.58719 0.61086 3.03228 -1.47113 -0.00102 -3.14068 -3.14085 0.00268 0.00495 3.05685 -3.13506 -0.08316 -0.00947 -3.06580 3.13387 0.07753 3.13167 -1.05950 1.03491 -0.10690 1.98511 -2.20366 0.79240 2.87340 -1.29977 -2.24612 -0.16513 1.94489 -2.25818 0.91705 1.63381 -1.47414 -0.34809 2.82714 0.37376 -2.82168 -1.76015 1.32759 2.37347 -0.82197 -3.12047 0.03406 -0.01187 -3.14053 3.12486 -0.01862 0.01373 -3.12975 0.00264 -3.13709 3.13142 -0.00830 -0.00628 3.14138 3.13717 0.00164 0.00545 -3.13558 -3.13805 0.00411 -0.00367 3.13740 3.13205 -0.01006 -0.01526 3.12689 1.07403 -3.13368 -1.05808 0.00031 3.14127 -3.14113 -0.00017 0.00083 -3.14120 -3.14091 0.00025 -0.00004 3.14096 -3.14100 -0.00001 -0.00138 3.14039 3.14081 -0.00060 0.00260 -3.14003 -3.13917 0.00139 -0.00233 3.13970 3.14030 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.021847 0.004190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.586571e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 17 17 18 18 19 19 20 20 22 22 24 27 28 28 28 33 33 33 34 34 35 35 36 36 37 37 38 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 32 44 18 19 20 21 22 23 24 25 24 26 27 28 29 30 31 34 38 39 35 40 36 41 37 42 38 44 43 1.3548 1.3554 1.5841 1.3577 1.0857 1.3763 1.0857 1.3763 1.4516 1.4546 1.0963 1.0988 1.0967 1.0977 1.0964 1.0972 1.5962 1.2133 2.5318 1.3976 1.4099 1.3984 1.0929 1.3885 1.0958 1.397 1.0905 1.4013 1.0919 1.3538 1.3993 1.1047 1.0972 1.1045 1.3956 1.3986 1.0933 1.3955 1.0924 1.3986 1.0934 1.3871 1.0935 1.3871 2.4793 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 32 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 24 27 27 27 29 29 30 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 32 44 32 44 44 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 28 29 30 31 30 31 31 38 39 39 35 40 40 36 41 41 37 42 42 38 44 44 37 43 43 105.6505 125.8731 128.3454 130.6747 107.0573 122.2679 130.7592 106.8092 122.4315 110.327 124.4442 125.0348 110.1513 125.1812 124.4485 108.6114 109.7335 110.3557 109.6589 109.5765 108.8937 109.264 108.3407 110.9035 109.4985 108.7541 110.0624 116.6598 112.495 95.6447 116.6778 113.0146 98.8087 125.6007 118.2627 116.1108 122.5339 119.2422 118.2199 122.5101 119.484 118.0059 119.8994 118.9768 121.1237 119.9846 121.5745 118.4401 118.9564 124.6814 116.3622 118.8201 111.9418 106.7681 111.9116 108.7613 108.5801 108.7818 120.2148 120.0069 119.7782 120.0495 119.9722 119.9783 120.1656 120.0061 119.8283 118.7251 120.3819 120.893 122.17 118.7931 119.0368 118.6748 120.4415 120.8838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 16 44 37 14 -1 180.2588 -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 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 32 32 44 44 1 1 17 17 32 32 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 22 24 24 24 38 38 39 39 34 34 39 39 33 33 40 40 34 34 41 41 35 35 42 42 36 36 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 17 17 17 17 17 17 37 37 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 27 27 28 28 28 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 3 8 3 8 2 12 2 12 17 32 44 17 32 44 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 18 19 18 19 18 19 36 38 36 38 36 38 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 28 28 29 30 31 35 40 35 40 37 43 37 43 36 41 36 41 37 42 37 42 38 44 38 44 33 43 33 0.7043 175.8536 -175.4114 -0.2621 -0.6046 -175.4123 175.3819 0.5743 -149.7704 -11.0353 90.9396 35.0006 173.7356 -84.2894 -0.0596 -179.947 -179.9592 0.1534 0.2841 175.1378 -179.6259 -4.7722 -0.5425 -175.6568 179.5587 4.4443 179.4368 -60.7 59.3013 -6.1206 113.7426 -126.2561 45.4428 164.6757 -74.4285 -128.6436 -9.4107 111.4851 -129.3811 52.5456 93.6156 -84.4576 -19.9396 161.9871 21.011 -162.0641 -101.2532 75.6717 135.5864 -47.4886 -178.792 1.9504 -0.682 -179.9395 179.0436 -1.0646 0.7882 -179.3199 0.1513 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0335673535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 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0.2450557 0.1205324 0.0904019 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 453 453 453 453 453 MxSgAt= 44 MxSgA2= 44. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 454 454 454 454 454 MxSgAt= 44 MxSgA2= 44. 1 0.7756 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 13386 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 129 vectors produced by pass 0 Test12= 6.31D-14 1.00D-09 XBig12= 1.65D-01 1.31D-01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.31D-14 1.00D-09 XBig12= 2.52D-02 3.16D-02. 129 vectors produced by pass 2 Test12= 6.31D-14 1.00D-09 XBig12= 7.01D-04 4.01D-03. 129 vectors produced by pass 3 Test12= 6.31D-14 1.00D-09 XBig12= 1.64D-05 6.95D-04. 129 vectors produced by pass 4 Test12= 6.31D-14 1.00D-09 XBig12= 2.21D-07 6.61D-05. 129 vectors produced by pass 5 Test12= 6.31D-14 1.00D-09 XBig12= 2.21D-09 4.56D-06. 129 vectors produced by pass 6 Test12= 6.31D-14 1.00D-09 XBig12= 1.96D-11 4.20D-07. 83 vectors produced by pass 7 Test12= 6.31D-14 1.00D-09 XBig12= 1.64D-13 3.82D-08. 21 vectors produced by pass 8 Test12= 6.31D-14 1.00D-09 XBig12= 1.40D-15 2.92D-09. 1 vectors produced by pass 9 Test12= 6.31D-14 1.00D-09 XBig12= 7.24D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1008 with 135 vectors. 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0.000011980 -0.000004338 -0.000000745 -0.000023088 0.000004271 -0.000017903 -0.000087749 0.000057289 0.000014919 -0.000002438 0.000008223 -0.000004111 0.000007181 -0.000002805 -0.000003552 0.000001519 -0.000000586 -0.000009535 0.000000196 -0.000000492 0.000002969 -0.000004966 0.000000879 0.000008112 -0.000001172 0.000000215 0.014261535 -0.006416288 0.002991671 0.014261535 0.002258055 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7818 0.7833 0.7874 0.7876 0.7874 0.7874 0.7875 0.7872 0.7875 0.7874 0.7870 0.7848 0.7869 0.7866 0.7866 0.7871 0.7875 0.7872 0.7877 0.7873 0.7874 0.7875 0.7873 0.7869 0.7872 0.7872 0.7873 0.7881 0.7873 0.7875 0.7866 0.7874 0.7871 0.7873 0.7873 0.7872 0.7871 0.7874 0.7872 0.7871 0.7871 0.7873 0.7872 0.7873 0.7871 0.7872 0.7872 0.7872 0.7873 0.7872 0.7872 0.7872 0.7872 0.7872 0.7871 0.7872 0.7872 0.7872 0.7872 0.7874 0.7873 0.7873 0.7873 0.7872 0.7872 0.7873 0.7873 0.7872 0.7873 0.7874 0.7872 0.7871 0.7872 0.7872 0.7872 0.7871 0.7872 0.7871 0.7872 0.7872 0.7870 0.7872 0.7872 0.7872 0.7872 0.7872 0.7872 0.7874 0.7872 0.7872 0.7872 0.7873 0.7873 0.7872 0.7868 0.7872 0.7872 0.7873 0.7869 0.7872 0.7871 0.7873 0.7873 0.7871 0.7872 0.7872 0.7872 0.7873 0.7866 0.7870 0.7873 0.7872 0.7871 0.7871 0.7872 0.7872 0.7871 0.7870 0.7872 0.7873 0.7872 0.7872 open 1 1 1 -1204.92013057376 -1204.92015096404 -0.000020390277 -1204.92015275128 -0.000001787242 -1204.92015281714 -0.000000065859 -1204.92015282131 -0.000000004174 -1204.92015282248 -0.000000001163 -1204.92015282256 -0.000000000082 -1204.92015282259 -0.000000000028 -1204.92015282260 -0.000000000017 -1204.92015282 9 0.7872 1.010678876835e+03 -6.791976059543e+03 2.547492837875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572423742 LenY= 1572208910 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. 0.7872 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C H H N N C H H H C H H H B C C C C H C H C H H O C H H H H C C C C C C H H H H H I 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.01348 -0.00079 -0.00034 -0.00021 -0.00020 0.02140 0.01853 -0.00224 0.00003 0.00087 0.00052 -0.00239 0.00067 0.00010 0.00100 0.05481 -0.01274 0.00662 0.01977 -0.00104 -0.00019 0.00184 0.00006 0.00092 0.00008 0.00013 0.00054 -0.00001 0.00002 -0.00000 0.00001 -0.00354 0.03430 -0.00807 0.03467 -0.00408 0.48631 -0.00493 0.00130 0.00063 0.00132 0.00546 0.00544 0.00044 -15.14985 -0.89239 -0.38573 -0.92579 -0.88025 6.91427 5.98614 -2.52046 0.15198 3.86868 2.31060 -2.68491 2.97793 0.45878 4.48773 78.61449 -14.31996 7.44064 22.22789 -1.17168 -0.86275 2.06693 0.25447 1.03026 0.34458 0.56063 -0.32497 -0.01343 0.09154 -0.00387 0.05894 -15.81156 38.56002 -9.07512 38.97504 -4.58388 546.70572 -5.54672 5.79697 2.81931 5.90522 24.38753 24.31215 0.39775 -5.40584 -0.31843 -0.13764 -0.33034 -0.31409 2.46718 2.13600 -0.89936 0.05423 1.38044 0.82448 -0.95804 1.06260 0.16371 1.60133 28.05161 -5.10972 2.65501 7.93147 -0.41808 -0.30785 0.73753 0.09080 0.36762 0.12295 0.20005 -0.11596 -0.00479 0.03266 -0.00138 0.02103 -5.64196 13.75917 -3.23823 13.90726 -1.63564 195.07820 -1.97921 2.06850 1.00600 2.10713 8.70208 8.67518 0.14193 -5.05345 -0.29767 -0.12867 -0.30881 -0.29362 2.30635 1.99676 -0.84074 0.05069 1.29045 0.77073 -0.89559 0.99333 0.15303 1.49695 26.22297 -4.77662 2.48193 7.41443 -0.39083 -0.28778 0.68945 0.08488 0.34366 0.11494 0.18700 -0.10840 -0.00448 0.03053 -0.00129 0.01966 -5.27417 12.86224 -3.02714 13.00067 -1.52902 182.36140 -1.85019 1.93366 0.94042 1.96977 8.13480 8.10966 0.13267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.016807 0.010148 0.009931 -0.000977 -0.000915 0.111151 0.107240 -0.001157 -0.000874 -0.000528 -0.001972 -0.000862 -0.001360 -0.000819 0.000316 0.103254 0.006925 -0.004147 0.005920 0.002207 0.000519 0.003453 0.003411 -0.001793 0.000486 0.001065 -0.001863 0.000193 0.000153 0.000170 0.000164 -0.002388 0.016828 0.009805 0.018010 0.005557 0.419254 -0.003743 -0.000547 -0.000098 0.000762 -0.004556 -0.005983 -0.038164 -0.001997 -0.004679 -0.005280 -0.000720 0.002415 -0.053932 -0.049655 0.001456 0.001229 0.001108 0.001160 -0.000978 -0.001484 -0.001031 -0.001000 -0.032629 0.001908 0.003930 -0.007514 0.002065 0.002680 0.000962 -0.000582 -0.002600 0.000301 -0.000353 -0.001902 0.000141 0.000114 0.000039 0.000157 -0.011215 0.000562 -0.011286 -0.003359 -0.036201 -0.121978 0.003259 0.001545 -0.000381 -0.003110 -0.003881 0.001629 0.016231 0.018805 -0.005469 -0.004651 0.001697 -0.001501 -0.057219 -0.057585 -0.000299 -0.000355 -0.000580 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0.4989 -0.2612 -0.0052 -3.0E-4 0.0054 -0.692 -0.038 0.73 -0.247 -0.014 0.261 -0.231 -0.013 0.244 22 C 13 0.0642 -0.1567 0.9856 0.3098 0.9419 0.1296 0.9486 -0.297 -0.109 -0.0029 -0.001 0.0039 -1.571 -0.514 2.085 -0.561 -0.183 0.744 -0.524 -0.171 0.695 23 H 1 -0.5624 0.8267 -0.016 0.8002 0.5394 -0.2622 0.2081 0.1603 0.9649 -0.0034 -0.0015 0.0048 -0.451 -0.196 0.648 -0.161 -0.07 0.231 -0.151 -0.066 0.216 24 C 13 -0.0171 0.1617 0.9867 -0.6744 0.7267 -0.1308 0.7382 0.6677 -0.0966 -8.0E-4 -5.0E-4 0.0013 -0.433 -0.256 0.69 -0.155 -0.091 0.246 -0.145 -0.085 0.23 25 H 1 0.0738 0.2584 0.9632 -0.2537 0.9389 -0.2325 0.9645 0.2272 -0.1348 -8.0E-4 -4.0E-4 0.0012 -0.409 -0.219 0.628 -0.146 -0.078 0.224 -0.137 -0.073 0.21 26 H 1 -0.6503 0.7584 -0.0448 0.7315 0.6091 -0.3063 0.205 0.232 0.9509 -0.0025 -0.0018 0.0044 0.184 0.131 -0.315 0.066 0.047 -0.113 0.061 0.044 -0.105 27 O 17 0.0094 0.2135 0.9769 -0.6949 0.7039 -0.1471 0.719 0.6775 -0.155 -4.0E-4 -2.0E-4 6.0E-4 -0.048 -0.026 0.075 -0.017 -0.009 0.027 -0.016 -0.009 0.025 28 C 13 -0.0023 0.3653 0.9309 0.7205 -0.6449 0.2548 0.6934 0.6713 -0.2618 -3.0E-4 -2.0E-4 5.0E-4 -0.179 -0.112 0.291 -0.064 -0.04 0.104 -0.06 -0.037 0.097 29 H 1 -0.0121 0.2426 0.9701 -0.634 0.7483 -0.1951 0.7732 0.6174 -0.1447 -2.0E-4 -2.0E-4 4.0E-4 -0.119 -0.098 0.217 -0.043 -0.035 0.078 -0.04 -0.033 0.073 30 H 1 0.0087 -0.0177 0.9998 -0.7036 0.7103 0.0187 0.7105 0.7037 0.0063 -3.0E-4 -2.0E-4 5.0E-4 -0.171 -0.113 0.284 -0.061 -0.04 0.101 -0.057 -0.038 0.095 31 H 1 0.4425 0.8795 0.175 0.8953 -0.4222 -0.142 0.051 -0.2195 0.9743 -0.0156 8.0E-4 0.0148 -8.324 0.418 7.906 -2.97 0.149 2.821 -2.777 0.14 2.637 32 H 1 0.1491 0.5075 0.8486 0.4662 0.7208 -0.513 0.872 -0.4721 0.1292 -0.0265 0.005 0.0215 -3.552 0.67 2.882 -1.267 0.239 1.028 -1.185 0.223 0.961 33 C 13 0.4802 0.712 -0.5123 0.0779 0.5471 0.8334 0.8737 -0.4402 0.2073 -0.0415 0.0163 0.0253 -5.571 2.181 3.39 -1.988 0.778 1.21 -1.858 0.728 1.131 34 C 13 0.0046 0.5831 0.8124 0.4654 0.7178 -0.5178 0.8851 -0.3804 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2.36440 2.37364 2.38024 2.38744 2.40275 2.40893 2.41023 2.41542 2.42463 2.42812 2.43261 2.44265 2.44674 2.45248 2.45405 2.45621 2.48207 2.49294 2.51560 2.53031 2.56191 2.58246 2.59757 2.63153 2.64290 2.69495 2.71461 2.72106 2.72563 2.72700 2.73806 2.74323 2.74679 2.75813 2.76473 2.76628 2.78813 2.82436 2.82533 2.82636 2.82861 2.85066 2.86243 2.87541 2.89043 2.93379 2.94963 2.95127 2.96559 2.96958 2.98016 2.98428 2.98833 2.99161 3.00336 3.02580 3.04251 3.06571 3.08484 3.11842 3.12846 3.19075 3.20816 3.21702 3.21817 3.29644 3.30536 3.42407 3.45236 3.49090 3.57556 3.60106 3.70414 3.79563 19.01753 19.07220 19.59115 56.75783 2-A. -7.67757838e-01 2.14643289e+00 1.14017206e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9514 5.4557 2.8980 6.4785 -166.2116 -118.3238 -149.1583 1.6893 -4.4279 2.0143 -21.6470 26.2408 -4.5938 1.6893 -4.4279 2.0143 70.6065 84.1364 9.7084 -32.1434 -44.9711 21.2132 20.2061 35.0125 -13.3400 9.3694 -10134.4791 -3932.0706 -1016.8994 22.3516 22.1034 350.7282 -19.7268 -83.0652 38.0014 -2180.0733 -1843.2382 -864.2176 -7.3071 -111.5940 -4.9202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1204.9201528 0.787218 0. 0.750593 5.842E-9 4.573E-7 -15.3234231,16.2203806,-0.8969575,3.0158701,-3.6235474,8.2900685 C01 [X(C18H21B1I1N2O1)] -0.830781 1.7283158 1.6790908 0.000000159 -0.000000158 0.000000126 -0.000000315 0.000000668 -0.000000718 -0.000000423 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Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 126 C1[X(C18H21BIN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "52_TS_PhI_8.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 17 17 18 18 19 19 20 20 22 22 24 27 28 28 28 33 33 33 34 34 35 35 36 36 37 37 38 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 32 44 18 19 20 21 22 23 24 25 24 26 27 28 29 30 31 34 38 39 35 40 36 41 37 42 38 44 43 1.3548 1.3554 1.5841 1.3577 1.0857 1.3763 1.0857 1.3763 1.4516 1.4546 1.0963 1.0988 1.0967 1.0977 1.0964 1.0972 1.5962 1.2133 2.5318 1.3976 1.4099 1.3984 1.0929 1.3885 1.0958 1.397 1.0905 1.4013 1.0919 1.3538 1.3993 1.1047 1.0972 1.1045 1.3956 1.3986 1.0933 1.3955 1.0924 1.3986 1.0934 1.3871 1.0935 1.3871 2.4793 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 32 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 24 27 27 27 29 29 30 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 32 44 32 44 44 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 28 29 30 31 30 31 31 38 39 39 35 40 40 36 41 41 37 42 42 38 44 44 37 43 43 105.6505 125.8731 128.3454 130.6747 107.0573 122.2679 130.7592 106.8092 122.4315 110.327 124.4442 125.0348 110.1513 125.1812 124.4485 108.6114 109.7335 110.3557 109.6589 109.5765 108.8937 109.264 108.3407 110.9035 109.4985 108.7541 110.0624 116.6598 112.495 95.6447 116.6778 113.0146 98.8087 125.6007 118.2627 116.1108 122.5339 119.2422 118.2199 122.5101 119.484 118.0059 119.8994 118.9768 121.1237 119.9846 121.5745 118.4401 118.9564 124.6814 116.3622 118.8201 111.9418 106.7681 111.9116 108.7613 108.5801 108.7818 120.2148 120.0069 119.7782 120.0495 119.9722 119.9783 120.1656 120.0061 119.8283 118.7251 120.3819 120.893 122.17 118.7931 119.0368 118.6748 120.4415 120.8838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 16 16 44 44 37 37 14 14 -1 -2 180.2588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9082 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 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 32 32 44 44 1 1 17 17 32 32 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 22 24 24 24 38 38 39 39 34 34 39 39 33 33 40 40 34 34 41 41 35 35 42 42 36 36 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 17 17 17 17 17 17 37 37 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 27 27 28 28 28 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 3 8 3 8 2 12 2 12 17 32 44 17 32 44 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 18 19 18 19 18 19 36 38 36 38 36 38 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 28 28 29 30 31 35 40 35 40 37 43 37 43 36 41 36 41 37 42 37 42 38 44 38 44 33 43 33 43 0.7043 175.8536 -175.4114 -0.2621 -0.6046 -175.4123 175.3819 0.5743 -149.7704 -11.0353 90.9396 35.0006 173.7356 -84.2894 -0.0596 -179.947 -179.9592 0.1534 0.2841 175.1378 -179.6259 -4.7722 -0.5425 -175.6568 179.5587 4.4443 179.4368 -60.7 59.3013 -6.1206 113.7426 -126.2561 45.4428 164.6757 -74.4285 -128.6436 -9.4107 111.4851 -129.3811 52.5456 93.6156 -84.4576 -19.9396 161.9871 21.011 -162.0641 -101.2532 75.6717 135.5864 -47.4886 -178.792 1.9504 -0.682 -179.9395 179.0436 -1.0646 0.7882 -179.3199 0.1513 -179.7409 179.416 -0.4761 -0.3603 179.9866 179.7464 0.0932 0.3133 -179.6542 -179.7969 0.2357 -0.2111 179.759 179.4528 -0.5771 -0.8687 179.163 61.5334 -179.5509 -60.6273 0.0175 179.982 -179.9747 -0.0102 0.0477 -179.979 -179.9601 0.0132 -0.0019 179.9638 -179.9664 -0.0007 -0.0785 179.9316 179.9557 -0.0342 0.1482 -179.9124 -179.8619 0.0775 -0.1328 179.894 179.9279 -0.0453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02456 0.00006 0.00104 0.00155 0.00317 0.00431 0.00536 0.00802 0.00870 0.01152 0.01227 0.01302 0.01344 0.01529 0.01690 0.01714 0.01845 0.01864 0.01998 0.02044 0.02102 0.02275 0.02306 0.02364 0.02381 0.02462 0.02560 0.02584 0.02725 0.02766 0.02911 0.02994 0.03045 0.03288 0.03519 0.04038 0.04886 0.05318 0.05630 0.05902 0.05922 0.06080 0.06197 0.07012 0.08675 0.08707 0.10080 0.10293 0.10647 0.10794 0.10840 0.11095 0.11439 0.11755 0.12050 0.12145 0.12285 0.12685 0.12773 0.13450 0.13488 0.13563 0.15351 0.16885 0.17223 0.17942 0.18090 0.18213 0.18308 0.18764 0.18871 0.18912 0.18935 0.19147 0.19436 0.19827 0.21217 0.21928 0.22324 0.22850 0.23373 0.26036 0.27749 0.28515 0.28610 0.32964 0.33033 0.33195 0.34527 0.34846 0.35001 0.35149 0.35236 0.35263 0.35440 0.35492 0.35545 0.35909 0.35981 0.36149 0.36199 0.36415 0.36445 0.36604 0.37083 0.37583 0.38306 0.38400 0.38506 0.39551 0.42014 0.42439 0.42864 0.43140 0.43491 0.44952 0.47354 0.47578 0.48479 0.49076 0.49324 0.51630 0.52594 0.52781 0.57827 0.58847 R45 R19 D42 D41 D9 1 -0.80811 0.50397 -0.11014 -0.10852 -0.08496 D13 D12 D10 A30 R3 Angle between quadratic step and forces= 84.17 degrees. 1 2 0.00112967 0.00000097 0.00000059 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.56015 2.56137 2.99360 2.56574 2.05167 2.60089 2.05161 2.60090 2.74315 2.74878 2.07169 2.07639 2.07248 2.07436 2.07199 2.07332 3.01646 2.29278 4.78443 2.64115 2.66428 2.64266 2.06534 2.62381 2.07075 2.63990 2.06079 2.64807 2.06331 2.55823 2.64426 2.08752 2.07339 2.08711 2.63734 2.64290 2.06601 2.63719 2.06436 2.64296 2.06614 2.62115 2.06641 2.62122 4.68513 2.06607 1.84395 2.19690 2.24005 2.28070 1.86850 2.13398 2.28218 1.86417 2.13683 1.92557 2.17196 2.18227 1.92250 2.18482 2.17204 1.89563 1.91521 1.92607 1.91391 1.91247 1.90055 1.90702 1.89090 1.93563 1.91111 1.89812 1.92095 2.03610 1.96341 1.66931 2.03641 1.97248 1.72454 2.19215 2.06407 2.02652 2.13862 2.08117 2.06333 2.13820 2.08539 2.05959 2.09264 2.07654 2.11401 2.09413 2.12187 2.06717 2.07618 2.17610 2.03090 2.07380 1.95375 1.86346 1.95323 1.89824 1.89508 1.89860 2.09814 2.09452 2.09052 2.09526 2.09391 2.09402 2.09728 2.09450 2.09140 2.07214 2.10106 2.10998 2.13227 2.07333 2.07758 2.07127 2.10210 2.10982 3.14611 3.01782 0.01229 3.06922 -3.06151 -0.00457 -0.01055 -3.06152 3.06099 0.01002 -2.61399 -0.19260 1.58720 0.61088 3.03226 -1.47113 -0.00104 -3.14067 -3.14088 0.00268 0.00496 3.05673 -3.13506 -0.08329 -0.00947 -3.06579 3.13389 0.07757 3.13176 -1.05942 1.03500 -0.10682 1.98518 -2.20358 0.79313 2.87413 -1.29902 -2.24525 -0.16425 1.94578 -2.25813 0.91709 1.63390 -1.47406 -0.34801 2.82721 0.36671 -2.82855 -1.76720 1.32072 2.36643 -0.82883 -3.12051 0.03404 -0.01190 -3.14054 3.12490 -0.01858 0.01376 -3.12972 0.00264 -3.13707 3.13140 -0.00831 -0.00629 3.14136 3.13717 0.00163 0.00547 -3.13556 -3.13805 0.00411 -0.00368 3.13739 3.13204 -0.01007 -0.01516 3.12698 1.07396 -3.13375 -1.05815 0.00031 3.14128 -3.14115 -0.00018 0.00083 -3.14123 -3.14090 0.00023 -0.00003 3.14096 -3.14101 -0.00001 -0.00137 3.14040 3.14082 -0.00060 0.00259 -3.14006 -3.13918 0.00135 -0.00232 3.13974 3.14033 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00011 -0.00011 -0.00011 -0.00016 -0.00016 -0.00015 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00190 0.00186 0.00189 0.00185 0.00190 0.00186 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 2.56015 2.56137 2.99360 2.56574 2.05167 2.60089 2.05161 2.60090 2.74315 2.74878 2.07169 2.07639 2.07248 2.07436 2.07199 2.07332 3.01646 2.29278 4.78440 2.64115 2.66428 2.64266 2.06534 2.62381 2.07075 2.63990 2.06079 2.64807 2.06331 2.55823 2.64426 2.08752 2.07339 2.08711 2.63734 2.64290 2.06601 2.63719 2.06436 2.64296 2.06614 2.62115 2.06641 2.62122 4.68514 2.06607 1.84395 2.19690 2.24005 2.28070 1.86850 2.13398 2.28218 1.86417 2.13683 1.92557 2.17196 2.18227 1.92250 2.18483 2.17204 1.89563 1.91521 1.92607 1.91391 1.91247 1.90055 1.90702 1.89090 1.93563 1.91111 1.89811 1.92095 2.03610 1.96340 1.66932 2.03641 1.97247 1.72454 2.19215 2.06407 2.02652 2.13862 2.08117 2.06333 2.13820 2.08539 2.05959 2.09264 2.07654 2.11401 2.09413 2.12187 2.06717 2.07618 2.17610 2.03090 2.07380 1.95375 1.86346 1.95323 1.89824 1.89508 1.89860 2.09814 2.09452 2.09052 2.09526 2.09391 2.09402 2.09729 2.09450 2.09140 2.07214 2.10106 2.10998 2.13227 2.07333 2.07759 2.07126 2.10210 2.10982 3.14615 3.01781 0.01229 3.06923 -3.06152 -0.00457 -0.01055 -3.06156 3.06101 0.01000 -2.61399 -0.19261 1.58719 0.61086 3.03224 -1.47114 -0.00104 -3.14067 -3.14087 0.00268 0.00495 3.05677 -3.13506 -0.08325 -0.00947 -3.06580 3.13388 0.07755 3.13177 -1.05941 1.03501 -0.10680 1.98521 -2.20356 0.79302 2.87402 -1.29913 -2.24541 -0.16441 1.94563 -2.25816 0.91706 1.63387 -1.47409 -0.34804 2.82718 0.36861 -2.82669 -1.76532 1.32257 2.36832 -0.82697 -3.12050 0.03405 -0.01190 -3.14053 3.12489 -0.01859 0.01375 -3.12973 0.00264 -3.13707 3.13140 -0.00831 -0.00629 3.14136 3.13717 0.00163 0.00546 -3.13556 -3.13805 0.00411 -0.00368 3.13739 3.13205 -0.01007 -0.01518 3.12696 1.07398 -3.13373 -1.05812 0.00031 3.14128 -3.14115 -0.00018 0.00083 -3.14122 -3.14090 0.00024 -0.00003 3.14096 -3.14100 -0.00001 -0.00137 3.14040 3.14082 -0.00060 0.00259 -3.14005 -3.13918 0.00137 -0.00232 3.13973 3.14032 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.005983 0.001130 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.500910e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 17 17 18 18 19 19 20 20 22 22 24 27 28 28 28 33 33 33 34 34 35 35 36 36 37 37 38 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 32 44 18 19 20 21 22 23 24 25 24 26 27 28 29 30 31 34 38 39 35 40 36 41 37 42 38 44 43 1.3548 1.3554 1.5841 1.3577 1.0857 1.3763 1.0857 1.3763 1.4516 1.4546 1.0963 1.0988 1.0967 1.0977 1.0964 1.0972 1.5962 1.2133 2.5318 1.3976 1.4099 1.3984 1.0929 1.3885 1.0958 1.397 1.0905 1.4013 1.0919 1.3538 1.3993 1.1047 1.0972 1.1045 1.3956 1.3986 1.0933 1.3955 1.0924 1.3986 1.0934 1.3871 1.0935 1.3871 2.4793 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 32 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 24 27 27 27 29 29 30 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 32 44 32 44 44 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 28 29 30 31 30 31 31 38 39 39 35 40 40 36 41 41 37 42 42 38 44 44 37 43 43 105.6505 125.8731 128.3454 130.6747 107.0573 122.2679 130.7592 106.8092 122.4315 110.327 124.4442 125.0348 110.1513 125.1812 124.4485 108.6114 109.7335 110.3557 109.6589 109.5765 108.8937 109.264 108.3407 110.9035 109.4985 108.7541 110.0624 116.6598 112.495 95.6447 116.6778 113.0146 98.8087 125.6007 118.2627 116.1108 122.5339 119.2422 118.2199 122.5101 119.484 118.0059 119.8994 118.9768 121.1237 119.9846 121.5745 118.4401 118.9564 124.6814 116.3622 118.8201 111.9418 106.7681 111.9116 108.7613 108.5801 108.7818 120.2148 120.0069 119.7782 120.0495 119.9722 119.9783 120.1656 120.0061 119.8283 118.7251 120.3819 120.893 122.17 118.7931 119.0368 118.6748 120.4415 120.8838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 16 44 37 14 -1 180.2588 -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 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 32 32 44 44 1 1 17 17 32 32 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 22 24 24 24 38 38 39 39 34 34 39 39 33 33 40 40 34 34 41 41 35 35 42 42 36 36 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 17 17 17 17 17 17 37 37 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 27 27 28 28 28 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 3 8 3 8 2 12 2 12 17 32 44 17 32 44 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 18 19 18 19 18 19 36 38 36 38 36 38 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 28 28 29 30 31 35 40 35 40 37 43 37 43 36 41 36 41 37 42 37 42 38 44 38 44 33 43 33 0.7043 175.8536 -175.4114 -0.2621 -0.6046 -175.4123 175.3819 0.5743 -149.7704 -11.0353 90.9396 35.0006 173.7356 -84.2894 -0.0596 -179.947 -179.9592 0.1534 0.2841 175.1378 -179.6259 -4.7722 -0.5425 -175.6568 179.5587 4.4443 179.4368 -60.7 59.3013 -6.1206 113.7426 -126.2561 45.4428 164.6757 -74.4285 -128.6436 -9.4107 111.4851 -129.3811 52.5456 93.6156 -84.4576 -19.9396 161.9871 21.011 -162.0641 -101.2532 75.6717 135.5864 -47.4886 -178.792 1.9504 -0.682 -179.9395 179.0436 -1.0646 0.7882 -179.3199 0.1513 -179.7409 179.416 -0.4761 -0.3603 179.9866 179.7464 0.0932 0.3133 -179.6542 -179.7969 0.2357 -0.2111 179.759 179.4528 -0.5771 -0.8687 179.163 61.5334 -179.5509 -60.6273 0.0175 179.982 -179.9747 -0.0102 0.0477 -179.979 -179.9601 0.0132 -0.0019 179.9638 -179.9664 -0.0007 -0.0785 179.9316 179.9557 -0.0342 0.1482 -179.9124 -179.8619 0.0775 -0.1328 179.894 179.9279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 463 A 439 A 439 764 463 91 90 2028.9177864128 44 44 44 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 -0.0335944020 0.000000 2.239816 0.000000 2.241688 1.357729 0.000000 3.266276 1.085695 2.223435 0.000000 3.268441 2.224148 1.085664 2.774155 0.000000 1.354771 2.195116 1.376339 3.263711 2.162330 0.000000 1.355417 1.376331 2.198634 2.160682 3.267076 2.159467 0.000000 2.483387 3.599273 2.509059 4.635100 2.806311 1.451611 3.565417 0.000000 3.352980 3.897681 2.595674 4.818534 2.437970 2.079616 4.216873 1.096291 0.000000 2.808773 4.144925 3.178777 5.177348 3.513670 2.095611 3.956519 1.098780 1.794342 0.000000 2.808773 4.227232 3.252552 5.276759 3.597674 2.101782 4.004290 1.096709 1.791739 1.786199 0.000000 2.494974 2.505004 3.601786 2.794359 4.635906 3.571499 1.454592 4.919026 5.645052 5.186904 5.266998 0.000000 2.727302 3.250596 4.183298 3.633567 5.231401 3.923292 2.091498 5.123580 5.950230 5.164269 5.491647 1.097704 0.000000 3.345691 2.586026 3.881650 2.430720 4.798988 4.200150 2.078883 5.615758 6.206673 5.908123 6.078823 1.096449 1.791821 0.000000 2.927331 3.174787 4.206617 3.446802 5.238113 4.068279 2.111494 5.355238 6.124260 5.726196 5.495880 1.097153 1.784128 1.797579 0.000000 1.584146 3.784534 3.773650 4.756490 4.738135 2.619195 2.647809 3.105315 4.176603 3.077299 3.062933 3.176778 2.964686 4.219851 3.350244 0.000000 2.706787 4.571296 4.903115 5.368338 5.935776 3.939634 3.247800 4.580429 5.627773 4.656675 4.360237 3.130188 2.873854 4.214947 2.839922 1.596240 0.000000 3.882744 5.640365 6.091357 6.343978 7.144678 5.158397 4.268586 5.765211 6.837662 5.657554 5.592583 3.781351 3.193901 4.767233 3.499394 2.664360 1.397638 0.000000 3.202581 4.715979 5.109886 5.415017 6.100807 4.305750 3.524169 5.023277 5.972621 5.374930 4.638794 3.383928 3.529477 4.387793 2.691154 2.582055 1.409874 2.382351 0.000000 5.049368 6.611910 7.193979 7.198833 8.260129 6.347758 5.248526 7.015561 8.073536 6.993082 6.757431 4.514952 4.028590 5.391255 3.966341 3.951470 2.451792 1.398438 2.771617 0.000000 4.162515 5.950308 6.344576 6.670359 7.374908 5.380713 4.611140 5.891433 6.967732 5.582452 5.836594 4.165684 3.349143 5.091712 4.141314 2.881648 2.154133 1.092931 3.382259 2.143723 0.000000 4.532488 5.825417 6.365408 6.377525 7.355941 5.659487 4.647923 6.403795 7.337630 6.755140 5.974415 4.177285 4.296502 5.048811 3.261258 3.888317 2.453516 2.772538 1.388462 2.410534 3.865220 0.000000 2.940253 4.264297 4.521002 4.985913 5.427448 3.793575 3.292651 4.498020 5.339955 5.050174 4.050049 3.505284 3.919447 4.444672 2.861376 2.742643 2.170088 3.384481 1.095796 3.867105 4.302307 2.134818 0.000000 5.321790 6.697538 7.318734 7.218197 8.359306 6.566229 5.413845 7.296673 8.299077 7.474885 6.928030 4.691321 4.518941 5.521682 3.866655 4.440538 2.846637 2.419670 2.415825 1.396974 3.398070 1.401298 3.396328 0.000000 5.960152 7.497184 8.113712 8.045888 9.186291 7.269035 6.128966 7.911258 8.983140 7.788227 7.690135 5.292845 4.668273 6.086359 4.822298 4.813608 3.423531 2.149997 3.861771 1.090524 2.443577 3.410118 4.957401 2.171559 0.000000 5.200280 6.258729 6.803107 6.727282 7.731116 6.208874 5.224070 6.961343 7.813984 7.441695 6.465588 4.797350 5.100612 5.560702 3.781995 4.751559 3.446423 3.864306 2.169692 3.392714 4.956886 1.091859 2.474992 2.147814 4.305945 0.000000 6.613454 7.839149 8.529613 8.264600 9.559252 7.844166 6.603411 8.596102 9.578155 8.811522 8.187741 5.771233 5.648805 6.479709 4.862393 5.789579 4.198003 3.689543 3.620130 2.436471 4.573445 2.341158 4.475386 1.353759 2.736867 2.535081 0.000000 7.599016 8.868843 9.598372 9.274775 10.655067 8.883193 7.585039 9.615678 10.637657 9.711616 9.250199 6.635947 6.332627 7.293374 5.830233 6.656103 5.073482 4.221266 4.784556 2.824304 4.866109 3.630841 5.733475 2.370015 2.547340 3.932772 1.399280 0.000000 7.545929 8.686836 9.514718 9.020637 10.589850 8.875701 7.406306 9.702377 10.724984 9.744276 9.457645 6.315320 5.919279 6.873175 5.602904 6.674818 5.139453 4.159215 5.035734 2.822300 4.663676 4.023187 6.029770 2.715260 2.339699 4.456894 2.081695 1.104670 0.000000 8.536884 9.709181 10.469904 10.060089 11.513045 9.801441 8.468125 10.552587 11.553668 10.702904 10.150342 7.494416 7.271217 8.088792 6.624059 7.654445 6.060875 5.289930 5.619610 3.899208 5.961613 4.351735 6.486457 3.257568 3.634950 4.411553 2.011880 1.097189 1.789905 0.000000 7.788957 9.278240 9.896088 9.783717 10.950229 9.053294 7.947947 9.644596 10.698793 9.650124 9.232310 7.106837 6.696837 7.858098 6.381323 6.662132 5.134264 4.156446 5.023491 2.820720 4.667388 4.010425 6.013966 2.708495 2.346159 4.439280 2.081162 1.104452 1.793767 1.789957 0.000000 2.335022 4.549687 4.193238 5.596916 4.995050 2.850326 3.619867 2.729101 3.814161 2.592185 2.412589 4.348904 4.166505 5.372840 4.486199 1.213287 2.399812 3.369231 3.216426 4.617810 3.500940 4.499116 3.226101 5.087364 5.445193 5.295698 6.409135 7.273712 7.419788 8.259290 7.139015 0.000000 7.784299 8.924727 8.957086 9.511757 9.573807 8.274926 8.217734 8.312693 8.992248 7.348294 8.837586 8.185439 7.207364 8.608326 8.912115 7.151420 7.763699 7.266377 9.166976 8.254525 6.215903 9.981359 9.749268 9.579783 8.096798 11.060853 10.660449 10.616123 10.105418 11.676732 10.265030 7.317840 0.000000 8.162122 8.973912 9.084939 9.428391 9.643483 8.599230 8.409865 8.765240 9.355700 7.845129 9.421229 8.336281 7.393933 8.588251 9.162247 7.767549 8.423874 7.988253 9.794410 8.974955 6.982157 10.626382 10.333864 10.263039 8.839833 11.685894 11.339245 11.314096 10.710327 12.362145 11.071977 8.066816 1.395622 0.000000 7.355263 7.897807 8.084020 8.261405 8.621981 7.759926 7.446556 8.080062 8.620026 7.249341 8.831973 7.375844 6.502834 7.511323 8.280077 7.195161 7.910702 7.613530 9.221167 8.645594 6.702227 10.099428 9.687773 9.847370 8.624513 11.120627 10.954825 11.043642 10.410426 12.088513 10.929904 7.630309 2.417822 1.395541 0.000000 5.958112 6.577327 6.766474 7.007018 7.366160 6.399436 6.075832 6.779689 7.372391 5.997595 7.519292 6.062667 5.208433 6.273312 6.970207 5.828768 6.593208 6.409359 7.885382 7.516747 5.564087 8.816463 8.313469 8.660918 7.616982 9.823139 9.821416 10.028769 9.456216 11.087314 9.954848 6.309806 2.797192 2.421809 1.398594 0.000000 5.454922 6.534138 6.617537 7.141691 7.297010 5.981169 5.832325 6.206246 6.926767 5.352278 6.796943 5.877733 4.963346 6.323296 6.662549 5.003590 5.750102 5.504804 7.115993 6.659653 4.584990 8.051153 7.600423 7.860704 6.757072 9.094961 9.049625 9.251728 8.781481 10.335057 9.065068 5.342707 2.396187 2.766502 2.396805 1.387055 0.000000 6.482745 7.785552 7.792955 8.451090 8.465015 7.017765 7.003703 7.056622 7.806242 6.117472 7.526036 7.029481 6.069076 7.557731 7.713766 5.774762 6.415669 5.991415 7.821981 7.061852 4.965317 8.680704 8.385626 8.354452 7.011600 9.755433 9.490879 9.554260 9.118296 10.635244 9.217022 5.926685 1.398563 2.422451 2.798256 2.428317 1.387092 0.000000 8.640688 9.906075 9.896965 10.530959 10.513481 9.137265 9.151694 9.077636 9.771470 8.080982 9.528439 9.114703 8.117929 9.588488 9.784451 7.881009 8.432058 7.850894 9.840331 8.771533 6.774478 10.603892 10.461478 10.128101 8.529888 11.691964 11.163183 11.031552 10.551575 12.076577 10.586606 7.948480 1.093284 2.160824 3.408622 3.890476 3.389418 2.161022 0.000000 9.240838 9.984443 10.102088 10.395905 10.625922 9.655888 9.457199 9.806793 10.361540 8.874240 10.477631 9.354687 8.411156 9.555763 10.187452 8.859394 9.494318 9.014406 10.864220 9.952850 7.994681 11.667425 11.417627 11.257805 9.756296 12.729368 12.297482 12.205436 11.566033 13.236548 11.948295 9.149460 2.159732 1.092413 2.159724 3.411407 3.858915 3.411823 2.488126 0.000000 7.942315 8.205347 8.451185 8.442567 8.924874 8.292539 7.887615 8.695133 9.153920 7.920115 9.519237 7.785495 6.976919 7.772276 8.738427 7.951712 8.672261 8.417055 9.930196 9.419316 7.556136 10.801366 10.359123 10.575763 9.407012 11.792607 11.660235 11.756047 11.067586 12.778538 11.713310 8.456216 3.408698 2.160803 1.093356 2.161646 3.390258 3.891612 4.311159 2.488168 0.000000 5.468638 5.767207 6.045253 6.095209 6.623336 5.866371 5.400727 6.413962 6.943454 5.757458 7.233363 5.399246 4.652766 5.476732 6.382670 5.610338 6.411415 6.379963 7.604786 7.493431 5.671819 8.565011 7.948034 8.523491 7.698739 9.516961 9.691517 10.000982 9.415222 11.039043 10.041427 6.217217 3.890687 3.414661 2.167670 1.093500 2.162675 3.418008 4.983970 4.316715 2.495488 0.000000 6.442893 8.007436 7.944729 8.766240 8.648716 7.011729 7.123809 6.924471 7.740586 5.977151 7.245500 7.187606 6.237721 7.847739 7.756016 5.509979 6.082671 5.611425 7.487445 6.660353 4.578053 8.314834 8.081663 7.961088 6.597343 9.392371 9.087199 9.137804 8.802811 10.217756 8.699377 5.505839 2.168122 3.415367 3.891567 3.417768 2.162459 1.093316 2.495482 4.317236 4.984923 4.318389 0.000000 3.115857 4.663655 4.694021 5.477120 5.529683 3.813835 3.754430 4.143669 5.051138 3.486475 4.588299 4.026442 3.272269 4.763116 4.682725 2.531809 3.481108 3.647029 4.802355 4.994682 3.033594 5.894048 5.180899 5.983812 5.439713 6.891218 7.287057 7.786909 7.514453 8.867789 7.682501 2.970342 4.707600 5.245762 4.705215 3.373919 2.479265 3.377741 5.534435 6.338175 5.530861 3.376361 3.382931 0.000000 C18H21BIN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 AuxInfo=1/0/N:8,12,28,34,33,35,38,36,18,19,20,22,3,2,17,37,24,1,16,44,6,7,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2/rA:44nC3C3C3HHNNCHHHCHHHB4C3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI2/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s16s37;/rC:-.8897,2.2244,-.0837;-.8139,3.6136,1.6717;-.393,4.3064,.5825;-.9196,3.92,2.7078;-.0606,5.335,.4817;-.4526,3.4418,-.4867;-1.1185,2.3402,1.2473;-.0048,3.749,-1.8328;.2802,4.8068,-1.8739;.8613,3.1227,-2.0877;-.8072,3.5564,-2.5552;-1.5113,1.2513,2.128;-.8865,.3732,1.9192;-1.3559,1.5728,3.1647;-2.5631,.9811,1.9714;-.9985,.9301,-.9906;-2.1485,-.1118,-.6168;-1.974,-1.487,-.4384;-3.4679,.3681,-.4878;-3.0344,-2.3466,-.1348;-.9716,-1.9137,-.5261;-4.538,-.4632,-.1849;-3.6695,1.436,-.6279;-4.3282,-1.8366,-.0024;-2.8315,-3.41,-.0036;-5.554,-.075,-.0884;-5.4215,-2.5774,.2952;-5.2736,-3.9577,.4706;-4.599,-4.197,1.312;-6.271,-4.3571,.6935;-4.8888,-4.4501,-.44;-.8475,1.1752,-2.1693;5.2068,-2.595,-.5316;5.908,-2.2382,.6211;5.3901,-1.2701,1.4825;4.1678,-.6544,1.1943;3.4903,-1.0245,.0419;3.984,-1.9849,-.8288;5.613,-3.3538,-1.2058;6.8627,-2.7175,.8495;5.9397,-.9915,2.3857;3.7581,.1038,1.8674;3.4314,-2.2618,-1.7306;1.325,.0676,-.4732; 0.2450557 0.1205324 0.0904019 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 455 455 455 455 455 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1204.92015282261 -1204.92015282 1 0.7872 1.010678876108e+03 -6.791976062986e+03 2.547492842044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572423742 LenY= 1572208910 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. 0.7872 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 13400 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.31D-14 1.00D-09 XBig12= 3.56D+02 7.44D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.31D-14 1.00D-09 XBig12= 4.08D+01 1.06D+00. 132 vectors produced by pass 2 Test12= 6.31D-14 1.00D-09 XBig12= 1.40D+00 1.61D-01. 132 vectors produced by pass 3 Test12= 6.31D-14 1.00D-09 XBig12= 2.68D-02 2.63D-02. 132 vectors produced by pass 4 Test12= 6.31D-14 1.00D-09 XBig12= 3.03D-04 1.79D-03. 132 vectors produced by pass 5 Test12= 6.31D-14 1.00D-09 XBig12= 2.69D-06 1.47D-04. 132 vectors produced by pass 6 Test12= 6.31D-14 1.00D-09 XBig12= 2.65D-08 1.12D-05. 80 vectors produced by pass 7 Test12= 6.31D-14 1.00D-09 XBig12= 2.15D-10 9.80D-07. 16 vectors produced by pass 8 Test12= 6.31D-14 1.00D-09 XBig12= 1.53D-12 7.44D-08. 3 vectors produced by pass 9 Test12= 6.31D-14 1.00D-09 XBig12= 1.32D-14 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.64D-15 Solved reduced A of dimension 1023 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.78 Bohr**3. 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AuxInfo=1/0/N:8,12,28,34,33,35,38,36,18,19,20,22,3,2,17,37,24,1,16,44,6,7,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2/rA:44nC3C3C3HHNNCHHHCHHHB4C3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI2/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s16s37;/rC:-.8258,2.2266,.5508;-.8878,3.0079,2.649;-.355,3.9803,1.8654;-1.0836,2.9876,3.7167;.0042,4.974,2.1146;-.3309,3.4874,.5805;-1.175,1.9406,1.8288;.2456,4.1704,-.5633;.5525,5.1758,-.2523;1.1199,3.6127,-.9264;-.4897,4.2448,-1.3736;-1.6678,.6539,2.2951;-1.0425,-.1461,1.878;-1.6034,.6358,3.3895;-2.7053,.4932,1.9763;-.8736,1.2778,-.7169;-2.0723,.2256,-.7792;-1.9403,-1.1448,-1.0199;-3.389,.7033,-.618;-3.04,-2.0063,-1.0851;-.9422,-1.57,-1.1518;-4.4976,-.1305,-.6759;-3.557,1.7711,-.438;-4.3309,-1.5022,-.9093;-2.8697,-3.0671,-1.272;-5.5109,.2559,-.5487;-5.4605,-2.2474,-.9461;-5.3549,-3.6205,-1.1935;-4.7658,-4.1362,-.4142;-6.3758,-4.0226,-1.188;-4.8963,-3.8282,-2.1765;-.6093,1.8641,-1.7457;5.1966,-2.5007,-.8562;5.7941,-2.5458,.4042;5.2163,-1.8645,1.4763;4.0376,-1.1346,1.292;3.4633,-1.1033,.0298;4.018,-1.7733,-1.0507;5.6496,-3.035,-1.6956;6.7145,-3.1154,.5517;5.6847,-1.9008,2.4636;3.5811,-.6003,2.1298;3.5465,-1.7357,-2.0365;1.3756,.1924,-.3005; Gaussian 16 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C18H21BIN2O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 AuxInfo=1/0/N:8,12,28,34,33,35,38,36,18,19,20,22,3,2,17,37,24,1,16,44,6,7,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2/rA:44nC3C3C3HHNNCHHHCHHHB4C3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI2/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s16s37;/rC:-.8258,2.2266,.5508;-.8878,3.0079,2.649;-.355,3.9803,1.8654;-1.0836,2.9876,3.7167;.0042,4.974,2.1146;-.3309,3.4874,.5805;-1.175,1.9406,1.8288;.2456,4.1704,-.5633;.5525,5.1758,-.2523;1.1199,3.6127,-.9264;-.4897,4.2448,-1.3736;-1.6678,.6539,2.2951;-1.0425,-.1461,1.878;-1.6034,.6358,3.3895;-2.7053,.4932,1.9763;-.8736,1.2778,-.7169;-2.0723,.2256,-.7792;-1.9403,-1.1448,-1.0199;-3.389,.7033,-.618;-3.04,-2.0063,-1.0851;-.9422,-1.57,-1.1518;-4.4976,-.1305,-.6759;-3.557,1.7711,-.438;-4.3309,-1.5022,-.9093;-2.8697,-3.0671,-1.272;-5.5109,.2559,-.5487;-5.4605,-2.2474,-.9461;-5.3549,-3.6205,-1.1935;-4.7658,-4.1362,-.4142;-6.3758,-4.0226,-1.188;-4.8963,-3.8282,-2.1765;-.6093,1.8641,-1.7457;5.1966,-2.5007,-.8562;5.7941,-2.5458,.4042;5.2163,-1.8645,1.4763;4.0376,-1.1346,1.292;3.4633,-1.1033,.0298;4.018,-1.7733,-1.0507;5.6496,-3.035,-1.6956;6.7145,-3.1154,.5517;5.6847,-1.9008,2.4636;3.5812,-.6003,2.1298;3.5465,-1.7357,-2.0365;1.3756,.1924,-.3005; chk=52_TS_PhI_8.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "52_TS_PhI_8.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1166 A 1026 A 1026 1588 1166 91 90 2028.9177864128 44 44 44 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 -0.0335944020 0.000000 2.239816 0.000000 2.241688 1.357729 0.000000 3.266276 1.085695 2.223435 0.000000 3.268441 2.224148 1.085664 2.774155 0.000000 1.354771 2.195116 1.376339 3.263711 2.162330 0.000000 1.355417 1.376331 2.198634 2.160682 3.267076 2.159467 0.000000 2.483387 3.599273 2.509059 4.635100 2.806311 1.451611 3.565417 0.000000 3.352980 3.897681 2.595674 4.818534 2.437970 2.079616 4.216873 1.096291 0.000000 2.808773 4.144925 3.178777 5.177348 3.513670 2.095611 3.956519 1.098780 1.794342 0.000000 2.808773 4.227232 3.252552 5.276759 3.597674 2.101782 4.004290 1.096709 1.791739 1.786199 0.000000 2.494974 2.505004 3.601786 2.794359 4.635906 3.571499 1.454592 4.919026 5.645052 5.186904 5.266998 0.000000 2.727302 3.250596 4.183298 3.633567 5.231401 3.923292 2.091498 5.123580 5.950230 5.164269 5.491647 1.097704 0.000000 3.345691 2.586026 3.881650 2.430720 4.798988 4.200150 2.078883 5.615758 6.206673 5.908123 6.078823 1.096449 1.791821 0.000000 2.927331 3.174787 4.206617 3.446802 5.238113 4.068279 2.111494 5.355238 6.124260 5.726196 5.495880 1.097153 1.784128 1.797579 0.000000 1.584146 3.784534 3.773650 4.756490 4.738135 2.619195 2.647809 3.105315 4.176603 3.077299 3.062933 3.176778 2.964686 4.219851 3.350244 0.000000 2.706787 4.571296 4.903115 5.368338 5.935776 3.939634 3.247800 4.580429 5.627773 4.656675 4.360237 3.130188 2.873854 4.214947 2.839922 1.596240 0.000000 3.882744 5.640365 6.091357 6.343978 7.144678 5.158397 4.268586 5.765211 6.837662 5.657554 5.592583 3.781351 3.193901 4.767233 3.499394 2.664360 1.397638 0.000000 3.202581 4.715979 5.109886 5.415017 6.100807 4.305750 3.524169 5.023277 5.972621 5.374930 4.638794 3.383928 3.529477 4.387793 2.691154 2.582055 1.409874 2.382351 0.000000 5.049368 6.611910 7.193979 7.198833 8.260129 6.347758 5.248526 7.015561 8.073536 6.993082 6.757431 4.514952 4.028590 5.391255 3.966341 3.951470 2.451792 1.398438 2.771617 0.000000 4.162515 5.950308 6.344576 6.670359 7.374908 5.380713 4.611140 5.891433 6.967732 5.582452 5.836594 4.165684 3.349143 5.091712 4.141314 2.881648 2.154133 1.092931 3.382259 2.143723 0.000000 4.532488 5.825417 6.365408 6.377525 7.355941 5.659487 4.647923 6.403795 7.337630 6.755140 5.974415 4.177285 4.296502 5.048811 3.261258 3.888317 2.453516 2.772538 1.388462 2.410534 3.865220 0.000000 2.940253 4.264297 4.521002 4.985913 5.427448 3.793575 3.292651 4.498020 5.339955 5.050174 4.050049 3.505284 3.919447 4.444672 2.861376 2.742643 2.170088 3.384481 1.095796 3.867105 4.302307 2.134818 0.000000 5.321790 6.697538 7.318734 7.218197 8.359306 6.566229 5.413845 7.296673 8.299077 7.474885 6.928030 4.691321 4.518941 5.521682 3.866655 4.440538 2.846637 2.419670 2.415825 1.396974 3.398070 1.401298 3.396328 0.000000 5.960152 7.497184 8.113712 8.045888 9.186291 7.269035 6.128966 7.911258 8.983140 7.788227 7.690135 5.292845 4.668273 6.086359 4.822298 4.813608 3.423531 2.149997 3.861771 1.090524 2.443577 3.410118 4.957401 2.171559 0.000000 5.200280 6.258729 6.803107 6.727282 7.731116 6.208874 5.224070 6.961343 7.813984 7.441695 6.465588 4.797350 5.100612 5.560702 3.781995 4.751559 3.446423 3.864306 2.169692 3.392714 4.956886 1.091859 2.474992 2.147814 4.305945 0.000000 6.613454 7.839149 8.529613 8.264600 9.559252 7.844166 6.603411 8.596102 9.578155 8.811522 8.187741 5.771233 5.648805 6.479709 4.862393 5.789579 4.198003 3.689543 3.620130 2.436471 4.573445 2.341158 4.475386 1.353759 2.736867 2.535081 0.000000 7.599016 8.868843 9.598372 9.274775 10.655067 8.883193 7.585039 9.615678 10.637657 9.711616 9.250199 6.635947 6.332627 7.293374 5.830233 6.656103 5.073482 4.221266 4.784556 2.824304 4.866109 3.630841 5.733475 2.370015 2.547340 3.932772 1.399280 0.000000 7.545929 8.686836 9.514718 9.020637 10.589850 8.875701 7.406306 9.702377 10.724984 9.744276 9.457645 6.315320 5.919279 6.873175 5.602904 6.674818 5.139453 4.159215 5.035734 2.822300 4.663676 4.023187 6.029770 2.715260 2.339699 4.456894 2.081695 1.104670 0.000000 8.536884 9.709181 10.469904 10.060089 11.513045 9.801441 8.468125 10.552587 11.553668 10.702904 10.150342 7.494416 7.271217 8.088792 6.624059 7.654445 6.060875 5.289930 5.619610 3.899208 5.961613 4.351735 6.486457 3.257568 3.634950 4.411553 2.011880 1.097189 1.789905 0.000000 7.788957 9.278240 9.896088 9.783717 10.950229 9.053294 7.947947 9.644596 10.698793 9.650124 9.232310 7.106837 6.696837 7.858098 6.381323 6.662132 5.134264 4.156446 5.023491 2.820720 4.667388 4.010425 6.013966 2.708495 2.346159 4.439280 2.081162 1.104452 1.793767 1.789957 0.000000 2.335022 4.549687 4.193238 5.596916 4.995050 2.850326 3.619867 2.729101 3.814161 2.592185 2.412589 4.348904 4.166505 5.372840 4.486199 1.213287 2.399812 3.369231 3.216426 4.617810 3.500940 4.499116 3.226101 5.087364 5.445193 5.295698 6.409135 7.273712 7.419788 8.259290 7.139015 0.000000 7.784299 8.924727 8.957086 9.511757 9.573807 8.274926 8.217734 8.312693 8.992248 7.348294 8.837586 8.185439 7.207364 8.608326 8.912115 7.151420 7.763699 7.266377 9.166976 8.254525 6.215903 9.981359 9.749268 9.579783 8.096798 11.060853 10.660449 10.616123 10.105418 11.676732 10.265030 7.317840 0.000000 8.162122 8.973912 9.084939 9.428391 9.643483 8.599230 8.409865 8.765240 9.355700 7.845129 9.421229 8.336281 7.393933 8.588251 9.162247 7.767549 8.423874 7.988253 9.794410 8.974955 6.982157 10.626382 10.333864 10.263039 8.839833 11.685894 11.339245 11.314096 10.710327 12.362145 11.071977 8.066816 1.395622 0.000000 7.355263 7.897807 8.084020 8.261405 8.621981 7.759926 7.446556 8.080062 8.620026 7.249341 8.831973 7.375844 6.502834 7.511323 8.280077 7.195161 7.910702 7.613530 9.221167 8.645594 6.702227 10.099428 9.687773 9.847370 8.624513 11.120627 10.954825 11.043642 10.410426 12.088513 10.929904 7.630309 2.417822 1.395541 0.000000 5.958112 6.577327 6.766474 7.007018 7.366160 6.399436 6.075832 6.779689 7.372391 5.997595 7.519292 6.062667 5.208433 6.273312 6.970207 5.828768 6.593208 6.409359 7.885382 7.516747 5.564087 8.816463 8.313469 8.660918 7.616982 9.823139 9.821416 10.028769 9.456216 11.087314 9.954848 6.309806 2.797192 2.421809 1.398594 0.000000 5.454922 6.534138 6.617537 7.141691 7.297010 5.981169 5.832325 6.206246 6.926767 5.352278 6.796943 5.877733 4.963346 6.323296 6.662549 5.003590 5.750102 5.504804 7.115993 6.659653 4.584990 8.051153 7.600423 7.860704 6.757072 9.094961 9.049625 9.251728 8.781481 10.335057 9.065068 5.342707 2.396187 2.766502 2.396805 1.387055 0.000000 6.482745 7.785552 7.792955 8.451090 8.465015 7.017765 7.003703 7.056622 7.806242 6.117472 7.526036 7.029481 6.069076 7.557731 7.713766 5.774762 6.415669 5.991415 7.821981 7.061852 4.965317 8.680704 8.385626 8.354452 7.011600 9.755433 9.490879 9.554260 9.118296 10.635244 9.217022 5.926685 1.398563 2.422451 2.798256 2.428317 1.387092 0.000000 8.640688 9.906075 9.896965 10.530959 10.513481 9.137265 9.151694 9.077636 9.771470 8.080982 9.528439 9.114703 8.117929 9.588488 9.784451 7.881009 8.432058 7.850894 9.840331 8.771533 6.774478 10.603892 10.461478 10.128101 8.529888 11.691964 11.163183 11.031552 10.551575 12.076577 10.586606 7.948480 1.093284 2.160824 3.408622 3.890476 3.389418 2.161022 0.000000 9.240838 9.984443 10.102088 10.395905 10.625922 9.655888 9.457199 9.806793 10.361540 8.874240 10.477631 9.354687 8.411156 9.555763 10.187452 8.859394 9.494318 9.014406 10.864220 9.952850 7.994681 11.667425 11.417627 11.257805 9.756296 12.729368 12.297482 12.205436 11.566033 13.236548 11.948295 9.149460 2.159732 1.092413 2.159724 3.411407 3.858915 3.411823 2.488126 0.000000 7.942315 8.205347 8.451185 8.442567 8.924874 8.292539 7.887615 8.695133 9.153920 7.920115 9.519237 7.785495 6.976919 7.772276 8.738427 7.951712 8.672261 8.417055 9.930196 9.419316 7.556136 10.801366 10.359123 10.575763 9.407012 11.792607 11.660235 11.756047 11.067586 12.778538 11.713310 8.456216 3.408698 2.160803 1.093356 2.161646 3.390258 3.891612 4.311159 2.488168 0.000000 5.468638 5.767207 6.045253 6.095209 6.623336 5.866371 5.400727 6.413962 6.943454 5.757458 7.233363 5.399246 4.652766 5.476732 6.382670 5.610338 6.411415 6.379963 7.604786 7.493431 5.671819 8.565011 7.948034 8.523491 7.698739 9.516961 9.691517 10.000982 9.415222 11.039043 10.041427 6.217217 3.890687 3.414661 2.167670 1.093500 2.162675 3.418008 4.983970 4.316715 2.495488 0.000000 6.442893 8.007436 7.944729 8.766240 8.648716 7.011729 7.123809 6.924471 7.740586 5.977151 7.245500 7.187606 6.237721 7.847739 7.756016 5.509979 6.082671 5.611425 7.487445 6.660353 4.578053 8.314834 8.081663 7.961088 6.597343 9.392371 9.087199 9.137804 8.802811 10.217756 8.699377 5.505839 2.168122 3.415367 3.891567 3.417768 2.162459 1.093316 2.495482 4.317236 4.984923 4.318389 0.000000 3.115857 4.663655 4.694021 5.477120 5.529683 3.813835 3.754430 4.143669 5.051138 3.486475 4.588299 4.026442 3.272269 4.763116 4.682725 2.531809 3.481108 3.647029 4.802355 4.994682 3.033594 5.894048 5.180899 5.983812 5.439713 6.891218 7.287057 7.786909 7.514453 8.867789 7.682501 2.970342 4.707600 5.245762 4.705215 3.373919 2.479265 3.377741 5.534435 6.338175 5.530861 3.376361 3.382931 0.000000 C18H21BIN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 AuxInfo=1/0/N:8,12,28,34,33,35,38,36,18,19,20,22,3,2,17,37,24,1,16,44,6,7,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2/rA:44nC3C3C3HHNNCHHHCHHHB4C3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI2/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s16s37;/rC:-.8897,2.2244,-.0837;-.8139,3.6136,1.6717;-.393,4.3064,.5825;-.9196,3.92,2.7078;-.0606,5.335,.4817;-.4526,3.4418,-.4867;-1.1185,2.3402,1.2473;-.0048,3.749,-1.8328;.2802,4.8068,-1.8739;.8613,3.1227,-2.0877;-.8072,3.5564,-2.5552;-1.5113,1.2513,2.128;-.8865,.3732,1.9192;-1.3559,1.5728,3.1647;-2.5631,.9811,1.9714;-.9985,.9301,-.9906;-2.1485,-.1118,-.6168;-1.974,-1.487,-.4384;-3.4679,.3681,-.4878;-3.0344,-2.3466,-.1348;-.9716,-1.9137,-.5261;-4.538,-.4632,-.1849;-3.6695,1.436,-.6279;-4.3282,-1.8366,-.0024;-2.8315,-3.41,-.0036;-5.554,-.075,-.0884;-5.4215,-2.5774,.2952;-5.2736,-3.9577,.4706;-4.599,-4.197,1.312;-6.271,-4.3571,.6935;-4.8888,-4.4501,-.44;-.8475,1.1752,-2.1693;5.2068,-2.595,-.5316;5.908,-2.2382,.6211;5.3901,-1.2701,1.4825;4.1678,-.6544,1.1943;3.4903,-1.0245,.0419;3.984,-1.9849,-.8288;5.613,-3.3538,-1.2058;6.8627,-2.7175,.8495;5.9397,-.9915,2.3857;3.7581,.1038,1.8674;3.4314,-2.2618,-1.7306;1.325,.0676,-.4732; 0.2450557 0.1205324 0.0904019 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1125 1125 1125 1125 1125 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1205.44236930442 -1205.55435559901 -0.111986294590 -1205.90037657341 -0.346020974402 -1205.90107257465 -0.000696001243 -1205.90113404029 -0.000061465640 -1205.90114478071 -0.000010740423 -1205.90114536477 -0.000000584053 -1205.90114552593 -0.000000161167 -1205.90114556663 -0.000000040696 -1205.90114558483 -0.000000018200 -1205.90114559643 -0.000000011599 -1205.90114560280 -0.000000006369 -1205.90114560615 -0.000000003346 -1205.90114560677 -0.000000000620 -1205.90114560683 -0.000000000067 -1205.90114560691 -0.000000000075 -1205.90114560689 0.000000000020 -1205.90114560689 -0.000000000001 -1205.90114561 18 0.7879 1.016578945133e+03 -6.799798255454e+03 2.548433972703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570119948 LenY= 1568759226 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. 0.7879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C H H N N C H H H C H H H B C C C C H C H C H H O C H H H H C C C C C C H H H H H I 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.00738 -0.00144 -0.00121 -0.00023 -0.00021 0.01116 0.00839 -0.00149 0.00003 0.00086 0.00052 -0.00158 0.00066 0.00011 0.00104 0.02351 -0.00883 0.00462 0.01625 -0.00056 -0.00019 0.00192 0.00006 0.00033 0.00008 0.00015 0.00029 0.00000 0.00002 -0.00000 0.00001 -0.00370 0.02558 -0.00344 0.02593 0.00157 0.34135 0.00087 0.00165 0.00062 0.00168 0.00534 0.00532 0.00149 -8.29760 -1.61698 -1.36133 -1.02553 -0.91946 3.60556 2.71245 -1.67197 0.15555 3.83227 2.33367 -1.77815 2.92922 0.49311 4.66798 33.72680 -9.92221 5.19037 18.26379 -0.63003 -0.85805 2.16052 0.27625 0.36590 0.34580 0.65461 -0.17747 0.00070 0.08451 -0.00362 0.05562 -16.56028 28.75479 -3.87025 29.14885 1.76863 383.74667 0.98359 7.39376 2.76381 7.49300 23.87857 23.79901 1.34578 -2.96079 -0.57698 -0.48576 -0.36594 -0.32809 1.28655 0.96787 -0.59660 0.05550 1.36745 0.83271 -0.63449 1.04522 0.17595 1.66565 12.03456 -3.54049 1.85205 6.51697 -0.22481 -0.30617 0.77093 0.09857 0.13056 0.12339 0.23358 -0.06333 0.00025 0.03016 -0.00129 0.01984 -5.90912 10.26043 -1.38100 10.40103 0.63109 136.93035 0.35097 2.63828 0.98620 2.67369 8.52047 8.49208 0.48021 -2.76778 -0.53937 -0.45409 -0.34208 -0.30670 1.20268 0.90477 -0.55771 0.05189 1.27831 0.77843 -0.59313 0.97708 0.16448 1.55707 11.25005 -3.30969 1.73132 6.09214 -0.21016 -0.28621 0.72067 0.09215 0.12205 0.11535 0.21835 -0.05920 0.00023 0.02819 -0.00121 0.01855 -5.52391 9.59157 -1.29098 9.72301 0.58995 128.00411 0.32809 2.46629 0.92191 2.49940 7.96503 7.93850 0.44890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.017791 0.010979 0.010231 -0.000845 -0.000829 0.116805 0.111461 -0.001215 -0.000875 -0.000519 -0.002052 -0.000862 -0.001377 -0.000814 0.000283 0.107708 0.007392 -0.004312 0.006278 0.002218 0.000506 0.003595 0.003391 -0.001889 0.000487 0.001068 -0.001956 0.000192 0.000152 0.000169 0.000165 -0.001507 0.018576 0.009912 0.019669 0.005681 0.444420 -0.004513 -0.000574 0.000044 0.000660 -0.004811 -0.006146 -0.042730 -0.001900 -0.005087 -0.005539 -0.000842 0.002340 -0.056897 -0.051689 0.001452 0.001230 0.001093 0.001265 -0.000973 -0.001485 -0.001019 -0.001019 -0.033438 0.001936 0.004080 -0.007975 0.002115 0.002692 0.001002 -0.000541 -0.002660 0.000310 -0.000342 -0.001928 0.000144 0.000115 0.000040 0.000157 -0.011207 -0.000331 -0.011291 -0.003739 -0.038439 -0.130418 0.004677 0.001431 -0.000443 -0.002942 -0.003734 0.001512 0.018097 0.019691 -0.005893 -0.004692 0.001687 -0.001512 -0.059908 -0.059772 -0.000237 -0.000355 -0.000573 0.000787 0.001835 0.002862 0.001833 0.000736 -0.074270 -0.009328 0.000232 0.001696 -0.004333 -0.003198 -0.004597 -0.002850 0.004549 -0.000797 -0.000726 0.003884 -0.000336 -0.000267 -0.000209 -0.000323 0.012714 -0.018246 0.001378 -0.015930 0.032758 -0.314003 -0.000164 -0.000857 0.000399 0.002282 0.008545 0.004635 0.024633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 0.032476 -0.004322 -0.003092 -0.000504 0.000579 -0.036069 -0.051575 0.000810 0.000543 0.001014 -0.000042 -0.000040 -0.000551 -0.000328 0.000413 -0.107178 -0.001778 0.003868 0.001297 0.001100 0.001221 0.002423 -0.001364 0.001096 0.000871 0.000328 0.000664 0.000366 0.000352 0.000282 0.000372 -0.007170 -0.010545 -0.023193 -0.007593 -0.015831 -0.365292 -0.051017 -0.003383 -0.000920 0.000664 0.002162 -0.002404 0.025158 0.013007 0.003771 0.007788 -0.000267 0.000291 0.039655 0.031305 -0.000891 -0.000506 -0.001388 0.000061 -0.001656 -0.001391 -0.000928 -0.001980 0.058008 -0.002924 0.000859 -0.007873 -0.000765 0.000217 -0.002260 -0.000601 0.001269 -0.000116 -0.000232 0.001215 -0.000086 -0.000138 -0.000066 0.000003 -0.001091 -0.000901 0.015804 0.004253 0.056437 0.164941 -0.003045 -0.002316 0.000708 0.004485 0.005524 -0.002175 -0.012854 0.008488 0.000415 -0.000411 0.001313 -0.000179 -0.007209 -0.006881 -0.001498 -0.001513 -0.001879 -0.002281 -0.000186 -0.001046 -0.000249 -0.000318 -0.030220 -0.001554 0.005366 -0.000067 -0.000832 -0.000334 -0.001752 0.000479 0.001082 -0.000170 -0.000151 0.001480 -0.000118 -0.000176 -0.000062 0.000005 -0.005131 -0.014843 0.020123 -0.016623 0.035458 -0.137449 0.056928 0.003181 0.001211 0.000892 0.007861 0.010551 0.005088 0.795 -0.601 -0.0827 -0.3515 -0.5675 0.7446 0.4944 0.5629 0.6624 -0.0437 0.0071 0.0366 -5.863 0.95 4.913 -2.092 0.339 1.753 -1.956 0.317 1.639 1 C 13 -0.2895 -0.5997 0.746 0.0566 0.7673 0.6388 0.9555 -0.2272 0.1882 -0.0077 -0.0051 0.0128 -1.032 -0.679 1.711 -0.368 -0.242 0.611 -0.344 -0.227 0.571 2 C 13 -0.4118 -0.3334 0.8481 0.0015 0.9304 0.3664 0.9113 -0.1521 0.3826 -0.0083 -0.0057 0.014 -1.115 -0.766 1.881 -0.398 -0.273 0.671 -0.372 -0.255 0.627 3 C 13 0.4604 0.8363 -0.2977 0.8765 -0.3751 0.3017 -0.1406 0.3998 0.9057 -0.0016 -7.0E-4 0.0023 -0.847 -0.385 1.231 -0.302 -0.137 0.439 -0.282 -0.128 0.411 4 H 1 -0.3904 0.0976 0.9154 0.9046 -0.1443 0.4012 0.1712 0.9847 -0.0319 -0.0017 -8.0E-4 0.0024 -0.883 -0.423 1.306 -0.315 -0.151 0.466 -0.295 -0.141 0.435 5 H 1 -0.2283 -0.1092 0.9674 0.1621 0.9756 0.1483 0.96 -0.1907 0.2051 -0.0685 -0.064 0.1324 -2.64 -2.468 5.108 -0.942 -0.881 1.823 -0.881 -0.823 1.704 6 N 14 0.3173 0.7613 -0.5654 0.0288 0.5882 0.8082 0.9479 -0.2727 0.1647 -0.0681 -0.0637 0.1317 -2.625 -2.455 5.081 -0.937 -0.876 1.813 -0.876 -0.819 1.695 7 N 14 0.8435 0.0374 0.5357 -0.4547 0.5807 0.6753 0.2858 0.8133 -0.5069 -0.0017 -9.0E-4 0.0027 -0.234 -0.124 0.358 -0.084 -0.044 0.128 -0.078 -0.041 0.12 8 C 13 0.4309 0.388 0.8147 0.8745 -0.4025 -0.2708 0.2228 0.8291 -0.5128 -0.0013 -0.001 0.0023 -0.717 -0.517 1.233 -0.256 -0.184 0.44 -0.239 -0.172 0.411 9 H 1 0.4938 0.3153 0.8104 0.7631 -0.604 -0.2299 0.417 0.732 -0.5388 -0.0022 -9.0E-4 0.0031 -1.147 -0.482 1.63 -0.409 -0.172 0.581 -0.383 -0.161 0.544 10 H 1 0.9997 -0.0043 -0.0248 0.0213 0.6693 0.7427 -0.0134 0.7429 -0.6692 -0.0021 -0.0013 0.0033 -1.095 -0.676 1.771 -0.391 -0.241 0.632 -0.365 -0.225 0.591 11 H 1 0.8883 0.1651 0.4287 -0.167 0.9854 -0.0335 -0.4279 -0.0419 0.9028 -0.0017 -0.001 0.0026 -0.224 -0.129 0.353 -0.08 -0.046 0.126 -0.075 -0.043 0.118 12 C 13 0.6832 0.6636 0.3048 -0.6841 0.7276 -0.0507 -0.2554 -0.1738 0.9511 -0.0025 -9.0E-4 0.0034 -1.351 -0.477 1.828 -0.482 -0.17 0.652 -0.451 -0.159 0.61 13 H 1 0.7009 0.6685 0.2486 -0.6491 0.7423 -0.1663 -0.2957 -0.0448 0.9542 -0.0015 -7.0E-4 0.0021 -0.777 -0.361 1.138 -0.277 -0.129 0.406 -0.259 -0.12 0.38 14 H 1 0.7461 -0.2228 0.6275 0.0754 0.9646 0.2528 -0.6616 -0.1413 0.7364 -0.0015 -0.0011 0.0026 -0.803 -0.571 1.374 -0.287 -0.204 0.49 -0.268 -0.19 0.458 15 H 1 -0.4998 -0.5861 0.6377 0.1478 0.6678 0.7295 0.8534 -0.4589 0.2472 -0.092 -0.0902 0.1821 -15.746 -15.44 31.186 -5.619 -5.509 11.128 -5.252 -5.15 10.402 16 B 11 0.1779 0.1517 0.9723 0.2089 0.9597 -0.188 0.9616 -0.2365 -0.139 -0.0101 0.0019 0.0083 -1.356 0.249 1.107 -0.484 0.089 0.395 -0.452 0.083 0.369 17 C 13 0.8425 -0.4628 0.2755 -0.4658 -0.3692 0.8042 0.2705 0.8059 0.5266 -0.0062 -0.0027 0.0089 -0.826 -0.366 1.192 -0.295 -0.131 0.425 -0.276 -0.122 0.398 18 C 13 -0.1497 0.9823 -0.1128 0.5809 0.1797 0.7939 0.8001 0.0533 -0.5975 -0.0082 -0.0041 0.0122 -1.096 -0.547 1.643 -0.391 -0.195 0.586 -0.365 -0.183 0.548 19 C 13 0.0949 0.1087 0.9895 -0.6948 0.7191 -0.0124 0.7129 0.6863 -0.1437 -0.0045 0.0011 0.0034 -0.604 0.143 0.46 -0.215 0.051 0.164 -0.201 0.048 0.154 20 C 13 -0.0812 0.0727 0.994 0.9109 -0.3994 0.1037 0.4046 0.9139 -0.0338 -0.0032 -0.0 0.0032 -1.729 -0.003 1.732 -0.617 -0.001 0.618 -0.577 -0.001 0.578 21 H 1 0.1904 0.1917 0.9628 -0.5396 0.8397 -0.0605 0.8201 0.508 -0.2633 -0.0054 -4.0E-4 0.0058 -0.724 -0.058 0.781 -0.258 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON204 GRUFOR 2024-12-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1205.9011456 S2=0.787904 S2-1=0. 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