Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 74 75 358 (5D, 7F) def2SVP 99 99 C1[X(C16H16BIN)] C1[X(C16H16BIN)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 343.89336999999983 0 2 AuxInfo=1/0/N:25,3,23,24,2,4,32,34,1,5,29,6;16,15,17,14,12,13,11/E:(3,4)(5,6)(7,8)(9,10);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:35nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s25;s1;s23s29;s32;s24s29;s34;/rC:.1129,2.2445,-1.1053;1.3196,2.8083,-1.4539;2.3872,2.7737,-.5463;2.1872,2.1826,.6977;.9566,1.6239,.9948;-.0631,1.6493,.1032;3.354,3.2059,-.8093;1.4255,3.2707,-2.4355;2.9842,2.1267,1.4388;.7238,1.1452,1.9444;-.8952,-1.3444,-.9555;1.5534,-1.4476,1.3478;1.357,-1.1977,-.0035;2.4171,-.921,-.8545;3.7115,-.861,-.3303;3.9277,-1.0916,1.0296;2.8508,-1.3914,1.8664;.7014,-1.6463,2.0048;2.2452,-.7367,-1.9195;4.5556,-.6325,-.9871;4.9404,-1.0471,1.4373;3.0209,-1.5763,2.9307;-2.65,.0908,2.1574;-3.6552,1.0017,.0542;-3.8559,.1056,1.2522;-2.8181,-.2575,3.1918;-4.571,1.3248,-.4721;-4.0246,-.927,.8866;-1.3606,.9056,.4024;-4.7712,.3735,1.805;-.7629,2.23,-1.7545;-1.4846,.4402,1.7916;-.7651,.3248,2.5751;-2.5201,1.3885,-.3622;-2.5998,2.0133,-1.2271; /usr/local/CompChem/Gaussian/g16/g16 Output=35_PhI_TS.log chk=35_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 1 1 11 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 1 3 1 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 14 14 15 15 16 16 17 18 23 23 23 24 24 24 25 25 29 29 32 34 2 6 31 3 8 4 7 5 9 6 10 29 13 29 13 17 18 14 15 19 16 20 17 21 22 33 25 26 32 25 27 34 28 30 32 34 33 35 1.3768 1.3585 1.0904 1.4016 1.0903 1.3917 1.0912 1.3838 1.0898 1.3547 1.0887 1.5252 2.4495 2.6689 1.3882 1.3983 1.0941 1.3874 1.3978 1.0944 1.3961 1.0937 1.3963 1.0926 1.0936 2.5221 1.5079 1.1043 1.2705 1.5095 1.1046 1.2695 1.1083 1.1024 1.4702 1.4704 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 12 25 25 26 25 25 27 23 23 23 24 24 28 6 6 6 11 11 32 23 23 29 18 24 24 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 34 34 34 6 31 31 3 8 8 4 7 7 5 9 9 6 10 10 5 29 29 29 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 33 26 32 32 27 34 34 24 28 30 28 30 30 11 32 34 32 34 34 29 33 33 32 29 35 35 121.2129 123.9649 114.8217 119.5701 119.1346 121.2949 118.6742 120.5961 120.7291 119.4169 121.6443 118.9229 121.3684 123.7097 114.9197 119.7413 119.8927 120.1391 84.9591 119.0127 120.4659 120.4775 119.8432 118.431 121.6647 119.0831 120.695 120.2154 120.1043 119.8938 120.0019 119.9871 120.0121 119.9981 120.1297 119.895 119.9741 116.5271 116.3397 123.9153 119.7427 116.2048 124.0618 119.7334 112.0829 108.0976 111.4256 108.1556 111.3496 105.3972 99.3727 114.295 114.1193 103.2151 98.6186 121.9225 115.88 112.101 132.0155 108.0439 115.7489 112.1126 132.1372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 31 31 2 2 31 31 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 29 29 13 13 13 17 17 18 18 13 13 18 18 13 17 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 12 26 26 26 32 32 32 25 25 26 26 27 27 27 34 34 34 25 25 27 27 6 6 11 11 34 34 6 6 11 11 32 32 23 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 29 29 29 29 29 29 13 13 29 29 29 13 13 13 13 17 17 17 17 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 33 25 25 25 25 25 25 32 32 32 32 25 25 25 25 25 25 34 34 34 34 32 32 32 32 32 32 34 34 34 34 34 34 33 33 3 8 3 8 5 29 5 29 4 7 4 7 5 9 5 9 6 10 6 10 1 29 1 29 11 32 34 11 32 34 12 14 6 32 34 11 14 11 14 16 22 16 22 33 33 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 32 24 28 30 24 28 30 29 33 29 33 23 28 30 23 28 30 29 35 29 35 23 33 23 33 23 33 24 35 24 35 24 35 18 18 -0.2258 179.5541 -179.9452 -0.1653 1.0145 -173.5201 -179.2419 6.2234 -0.9259 179.3354 179.2991 -0.4396 1.2898 179.8207 -178.9718 -0.4409 -0.5282 -179.9538 -179.0992 1.4752 -0.6344 173.8866 178.8387 -6.6403 77.3733 -173.4353 -26.5317 -97.1394 12.0519 158.9556 71.431 -111.3621 42.8259 -75.0207 159.1798 178.4339 1.3197 -3.9663 178.9195 -0.1861 179.4166 -177.7857 1.8171 -72.7064 104.8581 -178.7188 2.2046 -1.5652 179.3582 0.6773 -179.3 179.7584 -0.2189 0.4186 179.8242 -179.6042 -0.1986 -0.6664 179.7312 179.9279 0.3255 85.0111 160.764 -80.1347 35.2254 -19.7971 99.3042 -145.3357 1.3229 -178.0773 -179.2563 1.3436 -160.9622 79.9705 -35.3821 19.0255 -100.0418 144.6056 0.0678 179.7011 -179.9449 -0.3116 164.8128 -15.9353 -88.3566 90.8954 20.7699 -159.9782 -165.5642 14.894 90.0569 -89.4849 -21.4641 158.9941 107.6448 -71.6288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 378 A 358 A 629 378 1616.4533818820 35 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 18 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.76668 0.00085 0.00144 0.00299 0.00372 0.00549 0.01031 0.01218 0.01299 0.01415 0.01589 0.01642 0.01676 0.01725 0.01846 0.01861 0.02039 0.02108 0.02133 0.02237 0.02297 0.02318 0.02359 0.02434 0.02571 0.02632 0.02731 0.02799 0.02901 0.02953 0.03031 0.03340 0.04486 0.05174 0.05388 0.06117 0.07553 0.07833 0.09524 0.09585 0.10724 0.10909 0.11000 0.11266 0.11307 0.11920 0.12039 0.12132 0.12150 0.12392 0.12856 0.13103 0.13336 0.14765 0.15242 0.17860 0.18631 0.18696 0.19402 0.20231 0.20432 0.21097 0.26036 0.26963 0.28065 0.28344 0.29604 0.30968 0.32603 0.33470 0.33548 0.33846 0.34151 0.35349 0.35745 0.35976 0.36061 0.36314 0.36408 0.36750 0.36992 0.37138 0.37566 0.38393 0.39632 0.40732 0.41172 0.42644 0.43429 0.45293 0.45891 0.47812 0.48142 0.48815 0.52101 0.54440 0.56956 0.81259 0.86883 2.477940075e-11 0.00000000e+00 Linear search 1 2 0.00017494 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.59919 2.57286 2.05593 2.64826 2.06032 2.62880 2.06119 2.61348 2.05930 2.56538 2.05248 2.89958 4.70783 5.12868 2.62432 2.64350 2.06875 2.62253 2.64141 2.06816 2.63847 2.06722 2.63824 2.06472 2.06681 4.69487 2.82812 2.07248 2.53804 2.82844 2.07266 2.53728 2.09299 2.09148 2.95519 2.95743 2.07056 2.07103 2.13174 2.12531 2.02574 2.08946 2.07578 2.11789 2.06145 2.10996 2.11178 2.08715 2.12306 2.07275 2.13389 2.11865 2.03048 2.06263 2.10867 2.10945 1.50074 2.08188 2.10367 2.09757 2.09094 2.07461 2.11736 2.08127 2.10521 2.09664 2.09713 2.09231 2.09374 2.09292 2.09535 2.09481 2.09528 2.09409 2.09381 2.02872 2.01388 2.16907 2.10003 2.01313 2.17065 2.09936 2.02332 1.89706 1.91227 1.89792 1.90973 1.81153 1.67791 2.06777 2.05809 1.78737 1.75046 2.01487 2.09457 2.03447 2.15293 2.23326 2.09283 2.03368 2.15662 0.00366 3.13451 -3.10661 0.02424 -0.00143 -3.06861 3.11052 0.04333 -0.00823 3.13096 -3.13880 0.00038 0.01070 3.12941 -3.12848 -0.00977 -0.00888 -3.13034 -3.12826 0.03347 0.00405 3.07121 3.12647 -0.08957 1.29328 -3.11003 -0.54093 -1.77190 0.10797 2.67707 1.27787 -1.88820 0.71524 -1.39615 2.80753 -3.13573 0.03095 -0.00661 -3.12311 -0.00686 3.13430 -3.13602 0.00513 -1.21377 1.91524 3.13416 0.00520 -0.03230 3.12193 0.00958 -3.13156 3.13860 -0.00253 0.01386 3.13996 -3.12819 -0.00209 -0.01521 3.12682 -3.14132 0.00071 1.34141 3.13529 -1.00467 0.96390 -0.02772 2.11550 -2.19911 -0.00982 -3.10024 3.10936 0.01894 -3.11554 1.02487 -0.94284 0.03613 -2.10664 2.20883 -0.00580 3.12535 -3.13684 -0.00569 2.62221 -0.57418 -1.84383 1.24297 0.03933 3.12612 -2.61775 0.53507 1.87363 -1.25674 -0.03163 3.12118 2.16903 -0.91950 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00021 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00006 -0.00003 -0.00004 -0.00006 -0.00006 -0.00005 0.00011 0.00012 0.00011 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00016 0.00019 0.00019 0.00017 0.00020 0.00019 -0.00001 0.00001 -0.00000 0.00002 -0.00016 -0.00018 -0.00018 -0.00017 -0.00019 -0.00019 -0.00000 -0.00001 -0.00001 -0.00002 -0.00019 -0.00021 -0.00018 -0.00021 -0.00016 -0.00018 0.00020 0.00021 0.00017 0.00019 0.00016 0.00018 0.00007 0.00009 2.59919 2.57286 2.05593 2.64826 2.06032 2.62880 2.06119 2.61348 2.05930 2.56538 2.05249 2.89958 4.70781 5.12862 2.62432 2.64350 2.06875 2.62253 2.64141 2.06816 2.63847 2.06722 2.63824 2.06472 2.06681 4.69406 2.82812 2.07249 2.53804 2.82844 2.07267 2.53728 2.09299 2.09148 2.95519 2.95743 2.07057 2.07103 2.13174 2.12531 2.02574 2.08946 2.07578 2.11789 2.06145 2.10996 2.11178 2.08716 2.12306 2.07275 2.13389 2.11865 2.03048 2.06263 2.10867 2.10944 1.50072 2.08188 2.10367 2.09757 2.09094 2.07461 2.11737 2.08127 2.10521 2.09664 2.09713 2.09231 2.09374 2.09292 2.09535 2.09481 2.09528 2.09409 2.09381 2.02874 2.01388 2.16907 2.10004 2.01313 2.17065 2.09936 2.02332 1.89707 1.91226 1.89793 1.90972 1.81153 1.67792 2.06776 2.05809 1.78736 1.75048 2.01487 2.09457 2.03448 2.15293 2.23346 2.09283 2.03369 2.15662 0.00365 3.13451 -3.10662 0.02423 -0.00142 -3.06861 3.11054 0.04334 -0.00822 3.13097 -3.13881 0.00038 0.01071 3.12943 -3.12848 -0.00976 -0.00889 -3.13034 -3.12827 0.03347 0.00405 3.07121 3.12646 -0.08957 1.29326 -3.11006 -0.54099 -1.77194 0.10794 2.67700 1.27781 -1.88825 0.71535 -1.39603 2.80763 -3.13573 0.03095 -0.00662 -3.12313 -0.00686 3.13430 -3.13602 0.00514 -1.21378 1.91523 3.13416 0.00522 -0.03229 3.12195 0.00958 -3.13155 3.13858 -0.00255 0.01385 3.13996 -3.12820 -0.00209 -0.01520 3.12682 -3.14132 0.00071 1.34142 3.13545 -1.00449 0.96408 -0.02755 2.11570 -2.19892 -0.00983 -3.10023 3.10935 0.01896 -3.11570 1.02469 -0.94302 0.03596 -2.10683 2.20864 -0.00580 3.12534 -3.13685 -0.00571 2.62202 -0.57439 -1.84401 1.24276 0.03917 3.12594 -2.61755 0.53527 1.87380 -1.25656 -0.03147 3.12136 2.16910 -0.91941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000676 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.226230e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 14 14 15 15 16 16 17 18 23 23 23 24 24 24 25 25 29 29 32 34 2 6 31 3 8 4 7 5 9 6 10 29 13 29 13 17 18 14 15 19 16 20 17 21 22 33 25 26 32 25 27 34 28 30 32 34 33 35 1.3754 1.3615 1.0879 1.4014 1.0903 1.3911 1.0907 1.383 1.0897 1.3575 1.0861 1.5344 2.4913 2.714 1.3887 1.3989 1.0947 1.3878 1.3978 1.0944 1.3962 1.0939 1.3961 1.0926 1.0937 2.4844 1.4966 1.0967 1.3431 1.4967 1.0968 1.3427 1.1076 1.1068 1.5638 1.565 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 12 25 25 26 25 25 27 23 23 23 24 24 28 6 6 6 11 11 32 23 23 29 18 24 24 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 34 34 34 6 31 31 3 8 8 4 7 7 5 9 9 6 10 10 5 29 29 29 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 33 26 32 32 27 34 34 24 28 30 28 30 30 11 32 34 32 34 34 29 33 33 32 29 35 35 122.1397 121.7715 116.0663 119.7172 118.9335 121.3464 118.1122 120.8916 120.9961 119.5851 121.6425 118.7597 122.2631 121.3895 116.338 118.1799 120.8178 120.8624 85.986 119.283 120.5313 120.1818 119.8021 118.8666 121.316 119.2481 120.6196 120.1284 120.1568 119.8805 119.9627 119.9154 120.0549 120.0237 120.0509 119.9826 119.9665 116.2372 115.3868 124.2787 120.3231 115.3439 124.3691 120.2844 115.9275 108.6935 109.5652 108.7428 109.4197 103.7931 96.1371 118.4746 117.9201 102.4086 100.294 115.4435 120.0098 116.5665 123.3541 127.9563 119.9102 116.5215 123.5654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 31 31 2 2 31 31 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 29 29 13 13 13 17 17 18 18 13 13 18 18 13 17 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 12 26 26 26 32 32 32 25 25 26 26 27 27 27 34 34 34 25 25 27 27 6 6 11 11 34 34 6 6 11 11 32 32 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 29 29 29 29 29 29 13 13 29 29 29 13 13 13 13 17 17 17 17 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 33 25 25 25 25 25 25 32 32 32 32 25 25 25 25 25 25 34 34 34 34 32 32 32 32 32 32 34 34 34 34 34 34 33 3 8 3 8 5 29 5 29 4 7 4 7 5 9 5 9 6 10 6 10 1 29 1 29 11 32 34 11 32 34 12 14 6 32 34 11 14 11 14 16 22 16 22 33 33 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 32 24 28 30 24 28 30 29 33 29 33 23 28 30 23 28 30 29 35 29 35 23 33 23 33 23 33 24 35 24 35 24 35 18 0.21 179.594 -177.9954 1.3887 -0.0817 -175.8186 178.2198 2.4829 -0.4713 179.3908 -179.8401 0.022 0.613 179.3021 -179.2489 -0.5598 -0.509 -179.3553 -179.236 1.9177 0.2322 175.9672 179.1333 -5.1318 74.0996 -178.1914 -30.9933 -101.5225 6.1865 153.3846 73.2165 -108.186 40.9803 -79.9934 160.8595 -179.6643 1.7734 -0.379 -178.9412 -0.393 179.582 -179.6809 0.2942 -69.5439 109.735 179.5739 0.2978 -1.8507 178.8732 0.549 -179.425 179.8287 -0.1452 0.7938 179.9065 -179.2322 -0.1196 -0.8716 179.1534 -179.9845 0.0404 76.8574 179.6387 -57.5636 55.2272 -1.5882 121.2095 -125.9997 -0.5629 -177.6308 178.153 1.085 -178.5075 58.7208 -54.0209 2.0701 -120.7016 126.5567 -0.332 179.0693 -179.7275 -0.3262 150.2417 -32.898 -105.6435 71.2168 2.2535 179.1137 -149.9858 30.657 107.3512 -72.006 -1.8124 178.8304 124.2765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0331303054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.89336999999983 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0.4012414 0.2403612 0.2056410 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= 377 377 377 377 377 MxSgAt= 35 MxSgA2= 35. 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= 377 377 377 377 377 MxSgAt= 35 MxSgA2= 35. 1 0.7769 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10515 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 4.22D-14 1.00D-09 XBig12= 1.56D-01 1.15D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.22D-14 1.00D-09 XBig12= 2.73D-02 5.89D-02. 102 vectors produced by pass 2 Test12= 4.22D-14 1.00D-09 XBig12= 1.15D-03 5.59D-03. 102 vectors produced by pass 3 Test12= 4.22D-14 1.00D-09 XBig12= 1.46D-05 9.90D-04. 102 vectors produced by pass 4 Test12= 4.22D-14 1.00D-09 XBig12= 2.46D-07 7.28D-05. 102 vectors produced by pass 5 Test12= 4.22D-14 1.00D-09 XBig12= 2.68D-09 7.56D-06. 102 vectors produced by pass 6 Test12= 4.22D-14 1.00D-09 XBig12= 3.00D-11 7.02D-07. 79 vectors produced by pass 7 Test12= 4.22D-14 1.00D-09 XBig12= 2.69D-13 6.13D-08. 29 vectors produced by pass 8 Test12= 4.22D-14 1.00D-09 XBig12= 2.38D-15 4.51D-09. 3 vectors produced by pass 9 Test12= 4.22D-14 1.00D-09 XBig12= 8.52D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 9.27D-16 Solved reduced A of dimension 825 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 330.039 54.175 286.084 3.504 -6.929 255.126 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 C C C C C N H H H H I C C C C C C H H H H H C C C H H H B H H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 1 1 11 1 1 13 1 13 1 0.02318 -0.02089 0.03746 -0.02377 0.02673 -0.00580 -0.00317 0.00078 0.00102 -0.00244 0.00006 -0.00132 0.33782 -0.00786 0.02043 -0.00334 0.01790 0.00348 0.00304 0.00058 0.00021 0.00086 0.00823 0.00185 -0.00217 -0.00078 -0.00017 0.00288 0.03130 0.00121 -0.00214 -0.00864 0.00026 -0.00539 0.00006 26.06141 -23.48176 42.11501 -26.72625 30.05464 -1.87289 -14.18146 3.50388 4.54286 -10.91769 0.05160 -1.48886 379.76873 -8.83225 22.97085 -3.75218 20.12813 15.54592 13.57887 2.57215 0.91977 3.83898 9.25705 2.07856 -2.43762 -3.49047 -0.75017 12.88923 44.89096 5.41793 -9.55797 -9.71305 1.16760 -6.06287 0.26993 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-0.27 0.046 0.225 34 C 13 6.69068758e-01 1.36162315e+00 3.31710229e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 6 6 6 7 1 1 1 1 53 6 6 6 6 6 6 1 1 1 1 1 6 6 6 1 1 1 5 1 1 6 1 6 1 0.006983625 0.004129247 -0.002745941 -0.004923940 -0.000927006 -0.001834947 0.004575639 0.001640416 -0.001287002 -0.002935311 -0.002688904 0.003587164 0.008138788 0.003567930 -0.000706029 -0.005067816 -0.006526976 -0.001601247 -0.000217672 0.000025259 0.000078918 0.000201966 0.000191159 -0.000144161 0.000259581 0.000265919 0.000091407 0.006799639 0.003756907 -0.002813990 0.014324281 -0.006459468 -0.000832264 -0.001077526 -0.000079129 -0.000402993 -0.006925136 -0.001876037 -0.003471082 -0.000795178 0.000098809 -0.001340462 -0.000558580 -0.000235429 0.000778665 -0.000234465 -0.000111125 -0.000082201 0.000099601 0.000282635 -0.000353745 0.000546144 -0.001388700 -0.000123834 0.000095699 -0.000003242 0.000564567 -0.000369293 0.000050356 -0.000007779 -0.000132678 -0.000010704 -0.000008015 -0.000144207 0.000034865 -0.000098644 -0.102140719 -0.032076273 0.040776659 -0.107328307 -0.030033541 0.032748302 0.004069858 0.004031580 -0.000535535 -0.003741290 -0.001027951 -0.004767146 0.000489685 -0.004439592 0.004138681 -0.000759848 -0.000345764 0.000466082 0.078101457 0.026952022 -0.025600194 0.000561578 0.000468221 -0.000177157 0.006145920 0.000976446 -0.001764229 0.050056561 0.002282819 0.014171903 0.018616766 0.001631200 0.004579049 0.025955488 0.027433082 -0.037256220 0.011329691 0.010410966 -0.014026578 0.107328307 0.019826490 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7723 0.7715 0.7710 0.7773 0.7722 0.7742 0.7731 0.7721 0.7731 0.7731 0.7731 0.7731 0.7731 0.7730 0.7731 0.7731 open 1 1 1 -995.917337573736 -995.917338119418 -0.000000545682 -995.917338167966 -0.000000048548 -995.917338170781 -0.000000002815 -995.917338172884 -0.000000002103 -995.917338173254 -0.000000000370 -995.917338173481 -0.000000000226 -995.917338173530 -0.000000000049 -995.917338173565 -0.000000000035 -995.917338173572 -0.000000000006 -995.917338173577 -0.000000000005 -995.917338173583 -0.000000000006 -995.917338173600 -0.000000000016 -995.917338173595 0.000000000005 -995.917338173613 -0.000000000018 -995.917338173587 0.000000000027 -995.917338173618 -0.000000000032 -995.917338173613 0.000000000005 -995.917338173606 0.000000000007 -995.917338174 19 0.7731 8.036593313701e+02 -5.421750011665e+03 2.034605109410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572568848 LenY= 1572425523 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. 0.7731 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C N H H H H I C C C C C C H H H H H C C C H H H B H H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 1 1 11 1 1 13 1 13 1 0.01666 -0.01475 0.02653 -0.01700 0.01949 -0.00436 -0.00224 0.00055 0.00075 -0.00170 0.00009 -0.00384 0.44850 -0.00974 0.02828 -0.00472 0.02452 0.00451 0.00415 0.00071 0.00032 0.00106 0.00573 0.00013 -0.00138 -0.00043 -0.00008 0.00089 0.02089 0.00074 -0.00152 -0.00612 0.00026 -0.00171 0.00004 18.72498 -16.57825 29.82880 -19.11574 21.91259 -1.40807 -9.99211 2.48005 3.33777 -7.58344 0.08424 -4.32038 504.19474 -10.94667 31.79650 -5.30127 27.56885 20.15538 18.53533 3.19249 1.42886 4.72704 6.44276 0.14996 -1.55561 -1.94105 -0.34651 3.97789 29.96975 3.30157 -6.77660 -6.88458 1.18326 -1.92631 0.16944 6.68154 -5.91553 10.64366 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 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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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 1 1 11 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 1 3 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_PhI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 14 14 15 15 16 16 17 18 23 23 23 24 24 24 25 25 29 29 32 34 2 6 31 3 8 4 7 5 9 6 10 29 13 29 13 17 18 14 15 19 16 20 17 21 22 33 25 26 32 25 27 34 28 30 32 34 33 35 1.3754 1.3615 1.0879 1.4014 1.0903 1.3911 1.0907 1.383 1.0897 1.3575 1.0861 1.5344 2.4913 2.714 1.3887 1.3989 1.0947 1.3878 1.3978 1.0944 1.3962 1.0939 1.3961 1.0926 1.0937 2.4844 1.4966 1.0967 1.3431 1.4967 1.0968 1.3427 1.1076 1.1068 1.5638 1.565 1.0957 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 12 25 25 26 25 25 27 23 23 23 24 24 28 6 6 6 11 11 32 23 23 29 18 24 24 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 34 34 34 6 31 31 3 8 8 4 7 7 5 9 9 6 10 10 5 29 29 29 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 33 26 32 32 27 34 34 24 28 30 28 30 30 11 32 34 32 34 34 29 33 33 32 29 35 35 122.1397 121.7715 116.0663 119.7172 118.9335 121.3464 118.1122 120.8916 120.9961 119.5851 121.6425 118.7597 122.2631 121.3895 116.338 118.1799 120.8178 120.8624 85.986 119.283 120.5313 120.1818 119.8021 118.8666 121.316 119.2481 120.6196 120.1284 120.1568 119.8805 119.9627 119.9154 120.0549 120.0237 120.0509 119.9826 119.9665 116.2372 115.3868 124.2787 120.3231 115.3439 124.3691 120.2844 115.9275 108.6935 109.5652 108.7428 109.4197 103.7931 96.1371 118.4746 117.9201 102.4086 100.294 115.4435 120.0098 116.5665 123.3541 127.9563 119.9102 116.5215 123.5654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 31 31 2 2 31 31 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 29 29 13 13 13 17 17 18 18 13 13 18 18 13 17 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 12 26 26 26 32 32 32 25 25 26 26 27 27 27 34 34 34 25 25 27 27 6 6 11 11 34 34 6 6 11 11 32 32 23 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 29 29 29 29 29 29 13 13 29 29 29 13 13 13 13 17 17 17 17 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 33 25 25 25 25 25 25 32 32 32 32 25 25 25 25 25 25 34 34 34 34 32 32 32 32 32 32 34 34 34 34 34 34 33 33 3 8 3 8 5 29 5 29 4 7 4 7 5 9 5 9 6 10 6 10 1 29 1 29 11 32 34 11 32 34 12 14 6 32 34 11 14 11 14 16 22 16 22 33 33 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 32 24 28 30 24 28 30 29 33 29 33 23 28 30 23 28 30 29 35 29 35 23 33 23 33 23 33 24 35 24 35 24 35 18 18 0.21 179.594 -177.9954 1.3887 -0.0817 -175.8186 178.2198 2.4829 -0.4713 179.3908 -179.8401 0.022 0.613 179.3021 -179.2489 -0.5598 -0.509 -179.3553 -179.236 1.9177 0.2322 175.9672 179.1333 -5.1318 74.0996 -178.1914 -30.9933 -101.5225 6.1865 153.3846 73.2165 -108.186 40.9803 -79.9934 160.8595 -179.6643 1.7734 -0.379 -178.9412 -0.393 179.582 -179.6809 0.2942 -69.5439 109.735 179.5739 0.2978 -1.8507 178.8732 0.549 -179.425 179.8287 -0.1452 0.7938 179.9065 -179.2322 -0.1196 -0.8716 179.1534 -179.9845 0.0404 76.8574 179.6387 -57.5636 55.2272 -1.5882 121.2095 -125.9997 -0.5629 -177.6308 178.153 1.085 -178.5075 58.7208 -54.0209 2.0701 -120.7016 126.5567 -0.332 179.0693 -179.7275 -0.3262 150.2417 -32.898 -105.6435 71.2168 2.2535 179.1137 -149.9858 30.657 107.3512 -72.006 -1.8124 178.8304 124.2765 -52.6837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.85749 0.00093 0.00148 0.00299 0.00332 0.00463 0.00908 0.00943 0.01156 0.01388 0.01484 0.01597 0.01640 0.01666 0.01731 0.01820 0.01844 0.01918 0.02108 0.02141 0.02203 0.02306 0.02343 0.02433 0.02564 0.02605 0.02717 0.02788 0.02869 0.02954 0.03029 0.03117 0.04230 0.04406 0.04793 0.05689 0.06669 0.08206 0.09016 0.09989 0.10751 0.10827 0.10901 0.11111 0.11254 0.11593 0.11933 0.11994 0.12114 0.12143 0.12489 0.12635 0.12866 0.13369 0.14262 0.15642 0.18459 0.18752 0.19389 0.19703 0.20071 0.20407 0.23129 0.23633 0.27256 0.27875 0.28694 0.30183 0.31258 0.31357 0.32511 0.33409 0.33828 0.35200 0.35302 0.35454 0.35561 0.35639 0.35882 0.36002 0.36350 0.36638 0.36867 0.37051 0.37235 0.38211 0.39957 0.40450 0.42535 0.43812 0.45234 0.45859 0.48062 0.48739 0.49300 0.52091 0.54515 0.55863 0.62930 R13 R12 R10 R14 R2 1 -0.73508 -0.30471 0.24936 0.24676 0.24485 A25 R6 A24 A16 R4 Angle between quadratic step and forces= 78.17 degrees. 1 2 0.00016496 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.59919 2.57286 2.05593 2.64826 2.06032 2.62880 2.06119 2.61348 2.05930 2.56538 2.05248 2.89958 4.70783 5.12868 2.62432 2.64350 2.06875 2.62253 2.64141 2.06816 2.63847 2.06722 2.63824 2.06472 2.06681 4.69487 2.82812 2.07248 2.53804 2.82844 2.07266 2.53728 2.09299 2.09148 2.95519 2.95743 2.07056 2.07103 2.13174 2.12531 2.02574 2.08946 2.07578 2.11789 2.06145 2.10996 2.11178 2.08715 2.12306 2.07275 2.13389 2.11865 2.03048 2.06263 2.10867 2.10945 1.50074 2.08188 2.10367 2.09757 2.09094 2.07461 2.11736 2.08127 2.10521 2.09664 2.09713 2.09231 2.09374 2.09292 2.09535 2.09481 2.09528 2.09409 2.09381 2.02872 2.01388 2.16907 2.10003 2.01313 2.17065 2.09936 2.02332 1.89706 1.91227 1.89792 1.90973 1.81153 1.67791 2.06777 2.05809 1.78737 1.75046 2.01487 2.09457 2.03447 2.15293 2.23326 2.09283 2.03368 2.15662 0.00366 3.13451 -3.10661 0.02424 -0.00143 -3.06861 3.11052 0.04333 -0.00823 3.13096 -3.13880 0.00038 0.01070 3.12941 -3.12848 -0.00977 -0.00888 -3.13034 -3.12826 0.03347 0.00405 3.07121 3.12647 -0.08957 1.29328 -3.11003 -0.54093 -1.77190 0.10797 2.67707 1.27787 -1.88820 0.71524 -1.39615 2.80753 -3.13573 0.03095 -0.00661 -3.12311 -0.00686 3.13430 -3.13602 0.00513 -1.21377 1.91524 3.13416 0.00520 -0.03230 3.12193 0.00958 -3.13156 3.13860 -0.00253 0.01386 3.13996 -3.12819 -0.00209 -0.01521 3.12682 -3.14132 0.00071 1.34141 3.13529 -1.00467 0.96390 -0.02772 2.11550 -2.19911 -0.00982 -3.10024 3.10936 0.01894 -3.11554 1.02487 -0.94284 0.03613 -2.10664 2.20883 -0.00580 3.12535 -3.13684 -0.00569 2.62221 -0.57418 -1.84383 1.24297 0.03933 3.12612 -2.61775 0.53507 1.87363 -1.25674 -0.03163 3.12118 2.16903 -0.91950 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00011 0.00010 0.00006 0.00007 0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00023 0.00023 0.00027 0.00027 0.00026 0.00030 0.00030 -0.00003 0.00001 -0.00000 0.00003 -0.00024 -0.00028 -0.00028 -0.00025 -0.00030 -0.00029 0.00002 -0.00002 0.00001 -0.00003 -0.00021 -0.00025 -0.00021 -0.00025 -0.00020 -0.00024 0.00021 0.00025 0.00021 0.00025 0.00021 0.00025 0.00026 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00011 0.00010 0.00006 0.00007 0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00023 0.00023 0.00027 0.00027 0.00026 0.00030 0.00030 -0.00003 0.00001 -0.00000 0.00003 -0.00024 -0.00028 -0.00028 -0.00025 -0.00030 -0.00029 0.00002 -0.00002 0.00001 -0.00003 -0.00021 -0.00025 -0.00021 -0.00025 -0.00020 -0.00024 0.00021 0.00025 0.00021 0.00025 0.00021 0.00025 0.00026 0.00030 2.59919 2.57286 2.05593 2.64826 2.06032 2.62880 2.06119 2.61348 2.05930 2.56538 2.05248 2.89958 4.70783 5.12866 2.62432 2.64350 2.06875 2.62253 2.64141 2.06816 2.63847 2.06722 2.63824 2.06472 2.06681 4.69457 2.82812 2.07249 2.53804 2.82844 2.07267 2.53728 2.09298 2.09148 2.95520 2.95743 2.07057 2.07102 2.13174 2.12531 2.02574 2.08946 2.07578 2.11789 2.06145 2.10996 2.11178 2.08715 2.12306 2.07275 2.13389 2.11865 2.03048 2.06263 2.10867 2.10945 1.50075 2.08188 2.10367 2.09757 2.09094 2.07461 2.11736 2.08127 2.10521 2.09664 2.09713 2.09231 2.09374 2.09292 2.09535 2.09481 2.09528 2.09409 2.09381 2.02879 2.01388 2.16908 2.10003 2.01313 2.17066 2.09936 2.02332 1.89708 1.91225 1.89794 1.90971 1.81153 1.67791 2.06777 2.05809 1.78736 1.75047 2.01487 2.09457 2.03446 2.15294 2.23347 2.09283 2.03368 2.15662 0.00365 3.13451 -3.10663 0.02422 -0.00142 -3.06861 3.11054 0.04335 -0.00822 3.13097 -3.13881 0.00038 0.01071 3.12942 -3.12848 -0.00977 -0.00890 -3.13034 -3.12827 0.03347 0.00406 3.07122 3.12646 -0.08957 1.29332 -3.10999 -0.54090 -1.77187 0.10800 2.67709 1.27789 -1.88823 0.71525 -1.39614 2.80753 -3.13579 0.03095 -0.00667 -3.12311 -0.00687 3.13429 -3.13603 0.00513 -1.21366 1.91534 3.13421 0.00527 -0.03230 3.12194 0.00958 -3.13156 3.13859 -0.00255 0.01385 3.13996 -3.12820 -0.00209 -0.01521 3.12682 -3.14132 0.00071 1.34118 3.13552 -1.00440 0.96417 -0.02746 2.11580 -2.19881 -0.00985 -3.10024 3.10935 0.01897 -3.11578 1.02459 -0.94312 0.03588 -2.10694 2.20854 -0.00577 3.12533 -3.13683 -0.00573 2.62200 -0.57443 -1.84404 1.24272 0.03913 3.12588 -2.61754 0.53531 1.87384 -1.25649 -0.03143 3.12143 2.16930 -0.91921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000983 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.528559e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 14 14 15 15 16 16 17 18 23 23 23 24 24 24 25 25 29 29 32 34 2 6 31 3 8 4 7 5 9 6 10 29 13 29 13 17 18 14 15 19 16 20 17 21 22 33 25 26 32 25 27 34 28 30 32 34 33 35 1.3754 1.3615 1.0879 1.4014 1.0903 1.3911 1.0907 1.383 1.0897 1.3575 1.0861 1.5344 2.4913 2.714 1.3887 1.3989 1.0947 1.3878 1.3978 1.0944 1.3962 1.0939 1.3961 1.0926 1.0937 2.4844 1.4966 1.0967 1.3431 1.4967 1.0968 1.3427 1.1076 1.1068 1.5638 1.565 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 12 25 25 26 25 25 27 23 23 23 24 24 28 6 6 6 11 11 32 23 23 29 18 24 24 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 34 34 34 6 31 31 3 8 8 4 7 7 5 9 9 6 10 10 5 29 29 29 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 33 26 32 32 27 34 34 24 28 30 28 30 30 11 32 34 32 34 34 29 33 33 32 29 35 35 122.1397 121.7715 116.0663 119.7172 118.9335 121.3464 118.1122 120.8916 120.9961 119.5851 121.6425 118.7597 122.2631 121.3895 116.338 118.1799 120.8178 120.8624 85.986 119.283 120.5313 120.1818 119.8021 118.8666 121.316 119.2481 120.6196 120.1284 120.1568 119.8805 119.9627 119.9154 120.0549 120.0237 120.0509 119.9826 119.9665 116.2372 115.3868 124.2787 120.3231 115.3439 124.3691 120.2844 115.9275 108.6935 109.5652 108.7428 109.4197 103.7931 96.1371 118.4746 117.9201 102.4086 100.294 115.4435 120.0098 116.5665 123.3541 127.9563 119.9102 116.5215 123.5654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 31 31 2 2 31 31 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 29 29 13 13 13 17 17 18 18 13 13 18 18 13 17 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 12 26 26 26 32 32 32 25 25 26 26 27 27 27 34 34 34 25 25 27 27 6 6 11 11 34 34 6 6 11 11 32 32 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 29 29 29 29 29 29 13 13 29 29 29 13 13 13 13 17 17 17 17 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 33 25 25 25 25 25 25 32 32 32 32 25 25 25 25 25 25 34 34 34 34 32 32 32 32 32 32 34 34 34 34 34 34 33 3 8 3 8 5 29 5 29 4 7 4 7 5 9 5 9 6 10 6 10 1 29 1 29 11 32 34 11 32 34 12 14 6 32 34 11 14 11 14 16 22 16 22 33 33 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 32 24 28 30 24 28 30 29 33 29 33 23 28 30 23 28 30 29 35 29 35 23 33 23 33 23 33 24 35 24 35 24 35 18 0.21 179.594 -177.9954 1.3887 -0.0817 -175.8186 178.2198 2.4829 -0.4713 179.3908 -179.8401 0.022 0.613 179.3021 -179.2489 -0.5598 -0.509 -179.3553 -179.236 1.9177 0.2322 175.9672 179.1333 -5.1318 74.0996 -178.1914 -30.9933 -101.5225 6.1865 153.3846 73.2165 -108.186 40.9803 -79.9934 160.8595 -179.6643 1.7734 -0.379 -178.9412 -0.393 179.582 -179.6809 0.2942 -69.5439 109.735 179.5739 0.2978 -1.8507 178.8732 0.549 -179.425 179.8287 -0.1452 0.7938 179.9065 -179.2322 -0.1196 -0.8716 179.1534 -179.9845 0.0404 76.8574 179.6387 -57.5636 55.2272 -1.5882 121.2095 -125.9997 -0.5629 -177.6308 178.153 1.085 -178.5075 58.7208 -54.0209 2.0701 -120.7016 126.5567 -0.332 179.0693 -179.7275 -0.3262 150.2417 -32.898 -105.6435 71.2168 2.2535 179.1137 -149.9858 30.657 107.3512 -72.006 -1.8124 178.8304 124.2765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 358 A 358 629 378 75 74 1587.6008137445 35 35 35 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 -0.0325810329 0.000000 1.375432 0.000000 2.401409 1.401401 0.000000 2.738925 2.395053 1.391100 0.000000 2.332866 2.734482 2.397404 1.382996 0.000000 1.361498 2.395399 2.795172 2.400001 1.357538 0.000000 3.394959 2.173292 1.090736 2.165097 3.393507 3.885883 0.000000 2.128732 1.090273 2.177679 3.397523 3.823973 3.367748 2.528577 0.000000 3.827618 3.400400 2.171003 1.089735 2.133176 3.369089 2.524529 4.327619 0.000000 3.299393 3.819786 3.392958 2.158033 1.086128 2.081085 4.308627 4.908693 2.473381 0.000000 3.644252 4.656480 5.259772 4.980669 4.031225 3.257367 6.205620 5.262026 5.764047 4.248118 0.000000 4.599087 5.008594 4.642359 3.752213 3.221967 3.736153 5.358766 5.921683 3.885473 2.963726 3.402062 0.000000 3.711945 4.127124 4.058899 3.547042 3.065252 3.176263 4.812468 4.914137 4.003345 3.249243 2.491277 1.388730 0.000000 3.751899 3.720007 3.563631 3.440638 3.478274 3.653737 4.078193 4.322138 3.873945 3.960736 3.386831 2.420314 1.387781 0.000000 4.648003 4.296110 3.695341 3.498899 3.941579 4.509237 3.903585 4.888678 3.553846 4.334975 4.720608 2.792994 2.403177 1.397775 0.000000 5.372376 5.131940 4.302010 3.677386 4.045277 4.908896 4.530281 5.885620 3.383023 4.107143 5.268507 2.421140 2.777275 2.421578 1.396218 0.000000 5.356392 5.450634 4.744819 3.807448 3.720037 4.578402 5.227140 6.346980 3.568364 3.451695 4.732961 1.398880 2.405378 2.794727 2.417182 1.396095 0.000000 5.022853 5.651748 5.376851 4.366496 3.553093 3.964605 6.185946 6.610483 4.509549 3.021103 3.408438 1.094733 2.161401 3.411574 3.887724 3.414209 2.166821 0.000000 3.554409 3.450402 3.624749 3.883035 3.961829 3.827216 4.090085 3.808398 4.492150 4.630682 3.383322 3.412024 2.161220 1.094422 2.164999 3.413733 3.889144 4.314430 0.000000 5.105017 4.488201 3.853659 3.976238 4.673190 5.206704 3.774868 4.879465 3.994230 5.195716 5.542913 3.886908 3.395794 2.161939 1.093924 2.161418 3.408711 4.981634 2.492095 0.000000 6.245331 5.848251 4.848932 4.254578 4.828665 5.815372 4.867192 6.555242 3.721608 4.854248 6.361098 3.411602 3.869877 3.411788 2.161309 1.092605 2.160866 4.316901 4.315851 2.489773 0.000000 6.221654 6.342228 5.537058 4.454133 4.337890 5.313810 5.984612 7.283133 4.018250 3.838346 5.561431 2.163847 3.398332 3.888420 3.408551 2.161172 1.093711 2.495824 4.982829 4.311767 2.489092 0.000000 4.984344 6.205215 6.496484 5.627759 4.255202 3.833943 7.562462 7.103864 6.166640 3.716456 4.240990 4.994425 5.160026 6.363489 7.258482 7.141421 6.097503 4.281111 6.787387 8.235777 8.050116 6.338181 0.000000 4.362382 5.708990 6.501752 6.133242 4.883214 3.826932 7.569859 6.308605 6.985341 4.902745 4.211215 6.290745 5.880341 6.800743 7.937171 8.246777 7.507333 5.885668 6.824413 8.743732 9.239636 8.038407 2.537478 0.000000 5.274749 6.593714 7.146732 6.500552 5.152255 4.400453 8.228402 7.344750 7.186475 4.846831 4.657423 6.189648 6.099913 7.215756 8.252416 8.320347 7.375156 5.557683 7.445567 9.167855 9.275621 7.720065 1.496579 1.496745 0.000000 5.967202 7.128637 7.280710 6.278982 4.941878 4.741032 8.317537 8.072651 6.669526 4.212910 5.023610 5.330586 5.739658 7.011678 7.800925 7.505139 6.336840 4.467652 7.547640 8.822525 8.351280 6.396731 1.096712 3.511655 2.202244 0.000000 5.053927 6.368964 7.285039 7.045847 5.856871 4.729220 8.325007 6.833668 7.938606 5.948241 4.990773 7.332487 6.838604 7.693392 8.873509 9.261316 8.564813 6.944278 7.610812 9.633362 10.262755 9.121671 3.511272 1.096807 2.201964 4.385302 0.000000 6.075299 7.425996 8.024172 7.383622 6.015956 5.236080 9.113732 8.144101 8.066522 5.680657 4.832522 6.604916 6.519521 7.700206 8.797024 8.865706 7.859199 5.885523 7.911958 9.740718 9.849804 8.186579 2.128133 2.128913 1.107563 2.521469 2.528882 0.000000 2.519631 3.800580 4.327520 3.806133 2.516811 1.534392 5.417852 4.647368 4.648908 2.650864 2.713980 3.980798 3.553248 4.437230 5.471796 5.755464 5.111253 3.817914 4.630826 6.303586 6.738224 5.738726 2.519985 2.519438 2.970471 3.531171 3.531113 3.725985 0.000000 5.932463 7.197360 7.703610 7.033726 5.730444 5.071065 8.760318 7.942163 7.667183 5.378550 5.728462 7.046775 7.036375 8.126178 9.095295 9.102502 8.148596 6.399431 8.377290 9.998269 10.009048 8.417384 2.138697 2.136988 1.106761 2.520732 2.510965 1.742446 3.784986 0.000000 1.087949 2.156676 3.401789 3.825714 3.298237 2.083040 4.315229 2.476017 4.913552 4.158452 3.531715 5.263643 4.253141 4.350308 5.414725 6.234154 6.173483 5.596720 3.961178 5.850458 7.158612 7.065230 5.079739 3.935347 5.078564 6.137015 4.453179 5.788631 2.648074 5.765408 0.000000 3.916020 5.057320 5.257962 4.365704 2.986839 2.662314 6.317688 6.011535 4.928196 2.495174 3.411043 3.819843 3.931774 5.084241 5.943635 5.867487 4.909539 3.274365 5.550488 6.908205 6.790135 5.263763 1.343074 2.917233 2.511524 2.119895 4.010653 3.215685 1.563819 3.250123 4.196765 0.000000 4.337916 5.289063 5.216490 4.123983 2.841276 2.996848 6.210381 6.316862 4.473456 2.044666 3.722952 3.126585 3.596559 4.797078 5.462511 5.160653 4.078841 2.484417 5.457139 6.478463 6.019941 4.292310 2.078630 4.011563 3.474545 2.387115 5.103513 4.079663 2.351648 4.125654 4.822394 1.095695 0.000000 3.049056 4.409755 5.268815 5.029761 3.864499 2.655634 6.330981 5.005218 5.963305 4.112699 3.366442 5.461030 4.870889 5.641825 6.787294 7.221772 6.639965 5.263584 5.595473 7.530406 8.218754 7.292677 2.919092 1.342669 2.512364 4.012464 2.119207 3.214099 1.565003 3.251815 2.621258 2.645308 3.671371 0.000000 2.862002 4.142148 5.227354 5.279235 4.309196 2.981711 6.225305 4.515504 6.299967 4.783580 3.675831 6.052342 5.252052 5.800451 6.985865 7.605071 7.198048 6.008903 5.550873 7.605713 8.599223 7.951133 4.013795 2.077974 3.475173 5.105616 2.385396 4.083999 2.355183 4.120539 2.097578 3.672614 4.643323 1.095939 0.000000 C16H16BIN(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 0 343.89336999999983 AuxInfo=1/0/N:25,3,23,24,2,4,32,34,1,5,29,6;16,15,17,14,12,13,11/E:(3,4)(5,6)(7,8)(9,10);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:35nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s25;s1;s23s29;s32;s24s29;s34;/rC:.087,1.9358,-1.3933;1.2711,2.5426,-1.742;2.248,2.773,-.764;1.9728,2.3817,.5423;.7653,1.7732,.8328;-.1794,1.5481,-.1157;3.1977,3.2437,-1.0211;1.4323,2.8257,-2.7825;2.6954,2.5231,1.3457;.5158,1.4654,1.8441;-.7014,-1.5811,-.8547;1.7057,-1.23,1.5237;1.5299,-1.1157,.1509;2.5835,-.7739,-.6853;3.8366,-.5024,-.1287;4.024,-.5868,1.2523;2.9614,-.9593,2.0776;.8696,-1.5172,2.1694;2.4364,-.705,-1.7676;4.672,-.2228,-.7774;5.0046,-.3756,1.6854;3.1108,-1.0391,3.1581;-3.0019,.3101,2.1647;-3.9625,.971,-.089;-4.217,.5574,1.3268;-3.1986,.0136,3.2021;-4.8591,1.1744,-.6871;-4.8385,-.3593,1.3235;-1.4691,.7886,.2226;-4.8604,1.3107,1.8202;-.6809,1.7119,-2.1308;-1.7402,.4073,1.7148;-.9454,.1595,2.4272;-2.7423,1.0873,-.637;-2.7056,1.3845,-1.6912; 0.4012414 0.2403612 0.2056410 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= 377 377 377 377 377 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -995.917338173641 -995.917338174 1 0.7731 8.036593314021e+02 -5.421750012182e+03 2.034605109895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572568848 LenY= 1572425523 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. 0.7731 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10515 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.22D-14 1.00D-09 XBig12= 4.75D+02 1.77D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.22D-14 1.00D-09 XBig12= 5.09D+01 1.35D+00. 105 vectors produced by pass 2 Test12= 4.22D-14 1.00D-09 XBig12= 2.69D+00 2.79D-01. 105 vectors produced by pass 3 Test12= 4.22D-14 1.00D-09 XBig12= 6.68D-02 4.35D-02. 105 vectors produced by pass 4 Test12= 4.22D-14 1.00D-09 XBig12= 1.08D-03 6.26D-03. 105 vectors produced by pass 5 Test12= 4.22D-14 1.00D-09 XBig12= 1.30D-05 4.42D-04. 105 vectors produced by pass 6 Test12= 4.22D-14 1.00D-09 XBig12= 1.27D-07 3.07D-05. 80 vectors produced by pass 7 Test12= 4.22D-14 1.00D-09 XBig12= 1.09D-09 2.64D-06. 28 vectors produced by pass 8 Test12= 4.22D-14 1.00D-09 XBig12= 8.79D-12 2.27D-07. 3 vectors produced by pass 9 Test12= 4.22D-14 1.00D-09 XBig12= 7.70D-14 2.08D-08. 3 vectors produced by pass 10 Test12= 4.22D-14 1.00D-09 XBig12= 8.61D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.37D-14 Solved reduced A of dimension 849 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 492.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.299 58.434 957.023 -9.843 -41.220 205.505 324.134 44.110 281.467 -6.453 -1.554 264.099 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 C C C C C N H H H H I C C C C C C H H H H H C C C H H H B H H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 1 1 11 1 1 13 1 13 1 0.01666 -0.01475 0.02653 -0.01700 0.01949 -0.00436 -0.00224 0.00055 0.00075 -0.00170 0.00009 -0.00384 0.44850 -0.00974 0.02828 -0.00472 0.02452 0.00451 0.00415 0.00071 0.00032 0.00106 0.00573 0.00013 -0.00138 -0.00043 -0.00008 0.00089 0.02089 0.00074 -0.00152 -0.00612 0.00026 -0.00171 0.00004 18.72500 -16.57826 29.82881 -19.11574 21.91257 -1.40806 -9.99211 2.48005 3.33777 -7.58344 0.08424 -4.32037 504.19477 -10.94666 31.79649 -5.30126 27.56884 20.15538 18.53532 3.19249 1.42886 4.72704 6.44276 0.14996 -1.55561 -1.94105 -0.34651 3.97789 29.96974 3.30157 -6.77661 -6.88458 1.18326 -1.92631 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0.9069 0.4122 0.0874 -0.0426 0.0186 0.024 -5.715 2.496 3.219 -2.039 0.891 1.149 -1.906 0.833 1.074 2 C 13 0.3021 -0.0627 0.9512 0.8709 0.424 -0.2486 -0.3877 0.9035 0.1827 -0.082 -0.0743 0.1563 -11.006 -9.973 20.98 -3.927 -3.559 7.486 -3.671 -3.327 6.998 3 C 13 -0.436 0.8793 0.1915 0.5652 0.102 0.8186 0.7003 0.4652 -0.5415 -0.0558 0.0244 0.0313 -7.483 3.277 4.206 -2.67 1.169 1.501 -2.496 1.093 1.403 4 C 13 0.8991 0.4335 0.0614 0.0132 -0.1669 0.9859 -0.4376 0.8856 0.1558 -0.0619 -0.0605 0.1223 -8.305 -8.113 16.418 -2.963 -2.895 5.858 -2.77 -2.706 5.476 5 C 13 0.6892 0.7205 0.0761 0.0487 -0.1509 0.9873 0.7229 -0.6768 -0.1391 -0.0463 -0.03 0.0763 -1.787 -1.157 2.944 -0.638 -0.413 1.05 -0.596 -0.386 0.982 6 N 14 0.2925 -0.052 0.9548 -0.4522 0.8723 0.186 0.8426 0.4862 -0.2317 -0.0117 1.0E-4 0.0115 -6.225 0.079 6.146 -2.221 0.028 2.193 -2.076 0.026 2.05 7 H 1 -0.4091 0.6842 0.6038 0.4 -0.4603 0.7926 0.8202 0.5657 -0.0853 -0.0023 -1.0E-4 0.0024 -1.207 -0.073 1.28 -0.431 -0.026 0.457 -0.403 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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) 0 2-A -995.9173382 0.773053 0. 0.750379 3.009E-10 8.534E-7 0.2800069 0.2974588 -995.6198794 -995.6189352 -995.6862127 5.2288414,-6.1760843,0.9472429,5.1933171,-1.3211129,-5.9537653 C01 [X(C16H16B1I1N1)] 0.6818972 2.0173576 0.4913474 -0.2580141 -4.0130205 -0.3006893 -0.4061399 -5.0719736 -0.4653172 0.6951402 8.1913477 0.8829668 0.379246 4.8810736 0.3155852 0.1759307 1.9381916 0.0962348 0.0932562 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Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C16H16BIN)] 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 0 343.89336999999983 AuxInfo=1/0/N:25,3,23,24,2,4,32,34,1,5,29,6;16,15,17,14,12,13,11/E:(3,4)(5,6)(7,8)(9,10);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:35nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s25;s1;s23s29;s32;s24s29;s34;/rC:.1927,2.0742,-1.1501;1.3927,2.682,-1.4376;2.3967,2.7336,-.4612;2.1319,2.1681,.7818;.9074,1.5679,1.0121;-.0637,1.516,.0649;3.3589,3.2021,-.6717;1.5446,3.1063,-2.4303;2.875,2.166,1.5789;.6658,1.1265,1.9746;-.722,-1.453,-1.1021;1.7428,-1.5355,1.2413;1.5449,-1.2181,-.0961;2.5946,-.7973,-.9005;3.868,-.6541,-.3422;4.0788,-.9435,1.0074;3.0187,-1.3928,1.7969;.9089,-1.8826,1.8598;2.4293,-.5676,-1.9577;4.7009,-.314,-.9646;5.0751,-.8324,1.4417;3.1859,-1.6329,2.8508;-2.8876,.0642,2.2137;-3.8652,1.0774,.1027;-4.1081,.4733,1.4504;-3.0754,-.3717,3.2024;-4.7647,1.3971,-.4375;-4.765,-.4105,1.3311;-1.3753,.7625,.3227;-4.7119,1.1701,2.0626;-.5975,1.9868,-1.8928;-1.632,.1799,1.7511;-.8338,-.1965,2.4006;-2.6523,1.2276,-.4532;-2.6245,1.6724,-1.4545; chk=35_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 1 1 11 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 1 3 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 947 A 832 A 832 1299 947 75 74 1587.6008137445 35 35 35 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 -0.0325810329 0.000000 1.375432 0.000000 2.401409 1.401401 0.000000 2.738925 2.395053 1.391100 0.000000 2.332866 2.734482 2.397404 1.382996 0.000000 1.361498 2.395399 2.795172 2.400001 1.357538 0.000000 3.394959 2.173292 1.090736 2.165097 3.393507 3.885883 0.000000 2.128732 1.090273 2.177679 3.397523 3.823973 3.367748 2.528577 0.000000 3.827618 3.400400 2.171003 1.089735 2.133176 3.369089 2.524529 4.327619 0.000000 3.299393 3.819786 3.392958 2.158033 1.086128 2.081085 4.308627 4.908693 2.473381 0.000000 3.644252 4.656480 5.259772 4.980669 4.031225 3.257367 6.205620 5.262026 5.764047 4.248118 0.000000 4.599087 5.008594 4.642359 3.752213 3.221967 3.736153 5.358766 5.921683 3.885473 2.963726 3.402062 0.000000 3.711945 4.127124 4.058899 3.547042 3.065252 3.176263 4.812468 4.914137 4.003345 3.249243 2.491277 1.388730 0.000000 3.751899 3.720007 3.563631 3.440638 3.478274 3.653737 4.078193 4.322138 3.873945 3.960736 3.386831 2.420314 1.387781 0.000000 4.648003 4.296110 3.695341 3.498899 3.941579 4.509237 3.903585 4.888678 3.553846 4.334975 4.720608 2.792994 2.403177 1.397775 0.000000 5.372376 5.131940 4.302010 3.677386 4.045277 4.908896 4.530281 5.885620 3.383023 4.107143 5.268507 2.421140 2.777275 2.421578 1.396218 0.000000 5.356392 5.450634 4.744819 3.807448 3.720037 4.578402 5.227140 6.346980 3.568364 3.451695 4.732961 1.398880 2.405378 2.794727 2.417182 1.396095 0.000000 5.022853 5.651748 5.376851 4.366496 3.553093 3.964605 6.185946 6.610483 4.509549 3.021103 3.408438 1.094733 2.161401 3.411574 3.887724 3.414209 2.166821 0.000000 3.554409 3.450402 3.624749 3.883035 3.961829 3.827216 4.090085 3.808398 4.492150 4.630682 3.383322 3.412024 2.161220 1.094422 2.164999 3.413733 3.889144 4.314430 0.000000 5.105017 4.488201 3.853659 3.976238 4.673190 5.206704 3.774868 4.879465 3.994230 5.195716 5.542913 3.886908 3.395794 2.161939 1.093924 2.161418 3.408711 4.981634 2.492095 0.000000 6.245331 5.848251 4.848932 4.254578 4.828665 5.815372 4.867192 6.555242 3.721608 4.854248 6.361098 3.411602 3.869877 3.411788 2.161309 1.092605 2.160866 4.316901 4.315851 2.489773 0.000000 6.221654 6.342228 5.537058 4.454133 4.337890 5.313810 5.984612 7.283133 4.018250 3.838346 5.561431 2.163847 3.398332 3.888420 3.408551 2.161172 1.093711 2.495824 4.982829 4.311767 2.489092 0.000000 4.984344 6.205215 6.496484 5.627759 4.255202 3.833943 7.562462 7.103864 6.166640 3.716456 4.240990 4.994425 5.160026 6.363489 7.258482 7.141421 6.097503 4.281111 6.787387 8.235777 8.050116 6.338181 0.000000 4.362382 5.708990 6.501752 6.133242 4.883214 3.826932 7.569859 6.308605 6.985341 4.902745 4.211215 6.290745 5.880341 6.800743 7.937171 8.246777 7.507333 5.885668 6.824413 8.743732 9.239636 8.038407 2.537478 0.000000 5.274749 6.593714 7.146732 6.500552 5.152255 4.400453 8.228402 7.344750 7.186475 4.846831 4.657423 6.189648 6.099913 7.215756 8.252416 8.320347 7.375156 5.557683 7.445567 9.167855 9.275621 7.720065 1.496579 1.496745 0.000000 5.967202 7.128637 7.280710 6.278982 4.941878 4.741032 8.317537 8.072651 6.669526 4.212910 5.023610 5.330586 5.739658 7.011678 7.800925 7.505139 6.336840 4.467652 7.547640 8.822525 8.351280 6.396731 1.096712 3.511655 2.202244 0.000000 5.053927 6.368964 7.285039 7.045847 5.856871 4.729220 8.325007 6.833668 7.938606 5.948241 4.990773 7.332487 6.838604 7.693392 8.873509 9.261316 8.564813 6.944278 7.610812 9.633362 10.262755 9.121671 3.511272 1.096807 2.201964 4.385302 0.000000 6.075299 7.425996 8.024172 7.383622 6.015956 5.236080 9.113732 8.144101 8.066522 5.680657 4.832522 6.604916 6.519521 7.700206 8.797024 8.865706 7.859199 5.885523 7.911958 9.740718 9.849804 8.186579 2.128133 2.128913 1.107563 2.521469 2.528882 0.000000 2.519631 3.800580 4.327520 3.806133 2.516811 1.534392 5.417852 4.647368 4.648908 2.650864 2.713980 3.980798 3.553248 4.437230 5.471796 5.755464 5.111253 3.817914 4.630826 6.303586 6.738224 5.738726 2.519985 2.519438 2.970471 3.531171 3.531113 3.725985 0.000000 5.932463 7.197360 7.703610 7.033726 5.730444 5.071065 8.760318 7.942163 7.667183 5.378550 5.728462 7.046775 7.036375 8.126178 9.095295 9.102502 8.148596 6.399431 8.377290 9.998269 10.009048 8.417384 2.138697 2.136988 1.106761 2.520732 2.510965 1.742446 3.784986 0.000000 1.087949 2.156676 3.401789 3.825714 3.298237 2.083040 4.315229 2.476017 4.913552 4.158452 3.531715 5.263643 4.253141 4.350308 5.414725 6.234154 6.173483 5.596720 3.961178 5.850458 7.158612 7.065230 5.079739 3.935347 5.078564 6.137015 4.453179 5.788631 2.648074 5.765408 0.000000 3.916020 5.057320 5.257962 4.365704 2.986839 2.662314 6.317688 6.011535 4.928196 2.495174 3.411043 3.819843 3.931774 5.084241 5.943635 5.867487 4.909539 3.274365 5.550488 6.908205 6.790135 5.263763 1.343074 2.917233 2.511524 2.119895 4.010653 3.215685 1.563819 3.250123 4.196765 0.000000 4.337916 5.289063 5.216490 4.123983 2.841276 2.996848 6.210381 6.316862 4.473456 2.044666 3.722952 3.126585 3.596559 4.797078 5.462511 5.160653 4.078841 2.484417 5.457139 6.478463 6.019941 4.292310 2.078630 4.011563 3.474545 2.387115 5.103513 4.079663 2.351648 4.125654 4.822394 1.095695 0.000000 3.049056 4.409755 5.268815 5.029761 3.864499 2.655634 6.330981 5.005218 5.963305 4.112699 3.366442 5.461030 4.870889 5.641825 6.787294 7.221772 6.639965 5.263584 5.595473 7.530406 8.218754 7.292677 2.919092 1.342669 2.512364 4.012464 2.119207 3.214099 1.565003 3.251815 2.621258 2.645308 3.671371 0.000000 2.862002 4.142148 5.227354 5.279235 4.309196 2.981711 6.225305 4.515504 6.299967 4.783580 3.675831 6.052342 5.252052 5.800451 6.985865 7.605071 7.198048 6.008903 5.550873 7.605713 8.599223 7.951133 4.013795 2.077974 3.475173 5.105616 2.385396 4.083999 2.355183 4.120539 2.097578 3.672614 4.643323 1.095939 0.000000 C16H16BIN(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 0 343.89336999999983 AuxInfo=1/0/N:25,3,23,24,2,4,32,34,1,5,29,6;16,15,17,14,12,13,11/E:(3,4)(5,6)(7,8)(9,10);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:35nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s25;s1;s23s29;s32;s24s29;s34;/rC:.087,1.9358,-1.3933;1.2711,2.5426,-1.742;2.248,2.773,-.764;1.9728,2.3817,.5423;.7653,1.7732,.8328;-.1794,1.5481,-.1157;3.1977,3.2437,-1.0211;1.4323,2.8257,-2.7825;2.6954,2.5231,1.3457;.5158,1.4654,1.8441;-.7014,-1.5811,-.8547;1.7057,-1.23,1.5237;1.5299,-1.1157,.1509;2.5835,-.7739,-.6853;3.8366,-.5024,-.1287;4.024,-.5868,1.2523;2.9614,-.9593,2.0776;.8696,-1.5172,2.1694;2.4364,-.705,-1.7676;4.672,-.2228,-.7774;5.0046,-.3756,1.6854;3.1108,-1.0391,3.1581;-3.0019,.3101,2.1647;-3.9625,.971,-.089;-4.217,.5574,1.3268;-3.1986,.0136,3.2021;-4.8591,1.1744,-.6871;-4.8385,-.3593,1.3235;-1.4691,.7886,.2226;-4.8604,1.3107,1.8202;-.6809,1.7119,-2.1308;-1.7402,.4073,1.7148;-.9454,.1595,2.4272;-2.7423,1.0873,-.637;-2.7056,1.3845,-1.6912; 0.4012414 0.2403612 0.2056410 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= 939 939 939 939 939 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -996.314266715197 -996.399934450269 -0.085667735073 -996.664809083322 -0.264874633053 -996.665371309836 -0.000562226513 -996.665443385542 -0.000072075706 -996.665467930017 -0.000024544475 -996.665479220645 -0.000011290628 -996.665494526013 -0.000015305368 -996.665507138840 -0.000012612827 -996.665550518905 -0.000043380064 -996.665614474240 -0.000063955335 -996.665634885052 -0.000020410812 -996.665672594005 -0.000037708953 -996.665682974256 -0.000010380251 -996.665689038258 -0.000006064002 -996.665689141033 -0.000000102775 -996.665689391393 -0.000000250361 -996.665689406907 -0.000000015514 -996.665689412671 -0.000000005763 -996.665689414838 -0.000000002167 -996.665689415330 -0.000000000492 -996.665689415608 -0.000000000278 -996.665689415629 -0.000000000021 -996.665689415614 0.000000000015 -996.665689415599 0.000000000014 -996.665689415640 -0.000000000041 -996.665689415608 0.000000000033 -996.665689416 27 0.7662 8.084441176913e+02 -5.428001974934e+03 2.035323935116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571050138 LenY= 1570152382 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. 0.7662 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 C C C C C N H H H H I C C C C C C H H H H H C C C H H H B H H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 1 1 11 1 1 13 1 13 1 0.00264 -0.00377 0.00442 -0.00427 0.00361 -0.00296 -0.00102 0.00025 0.00038 -0.00083 0.00031 -0.00158 0.40416 -0.00560 0.02532 -0.00175 0.02323 0.00513 0.00484 0.00124 0.00036 0.00156 0.00172 -0.00009 -0.00045 -0.00028 0.00000 0.00042 0.00854 0.00034 -0.00071 -0.00189 0.00020 -0.00018 -0.00001 2.96481 -4.24256 4.96558 -4.79756 4.06344 -0.95605 -4.55532 1.11462 1.70074 -3.70564 0.28244 -1.77849 454.35133 -6.29936 28.46829 -1.96512 26.11807 22.93591 21.62975 5.53790 1.58748 6.99109 1.92834 -0.10424 -0.50570 -1.27329 0.00680 1.87239 12.25052 1.52855 -3.17350 -2.12406 0.89715 -0.20789 -0.03424 1.05792 -1.51385 1.77184 -1.71189 1.44994 -0.34114 -1.62545 0.39772 0.60687 -1.32227 0.10078 -0.63461 162.12385 -2.24777 10.15819 -0.70120 9.31958 8.18410 7.71803 1.97606 0.56645 2.49460 0.68808 -0.03720 -0.18045 -0.45434 0.00243 0.66812 4.37129 0.54543 -1.13238 -0.75792 0.32013 -0.07418 -0.01222 0.98895 -1.41517 1.65634 -1.60029 1.35542 -0.31890 -1.51949 0.37180 0.56730 -1.23607 0.09421 -0.59324 151.55529 -2.10124 9.49600 -0.65549 8.71205 7.65060 7.21491 1.84724 0.52953 2.33198 0.64322 -0.03477 -0.16868 -0.42472 0.00227 0.62456 4.08633 0.50987 -1.05856 -0.70851 0.29926 -0.06934 -0.01142 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 -0.014242 0.004750 -0.019917 0.005868 -0.013696 0.018325 0.002996 0.000146 -0.000517 -0.004845 0.094628 -0.006835 0.434119 0.039954 0.010842 0.017342 0.008008 -0.006696 0.001937 0.004018 0.001058 -0.001601 -0.010354 0.003879 0.000821 -0.001112 0.000977 0.001306 -0.009403 0.000802 -0.000517 0.006749 -0.000463 -0.000912 0.000099 0.039670 -0.011803 0.055571 -0.017215 0.044146 -0.009276 0.002120 0.000403 0.001159 0.001856 -0.051280 -0.055851 -0.231279 -0.059999 0.004406 -0.030693 0.005566 -0.006148 -0.005852 -0.002052 -0.001831 -0.002778 0.019089 -0.004708 -0.000171 -0.000588 -0.000244 -0.000810 0.018198 -0.000359 0.001197 -0.009389 -0.001542 0.004075 0.001312 -0.025429 0.007052 -0.035653 0.011347 -0.030450 -0.009049 -0.005116 -0.000549 -0.000642 0.002989 -0.043348 0.062686 -0.202840 0.020045 -0.015248 0.013352 -0.013574 0.012844 0.003915 -0.001966 0.000773 0.004380 -0.008735 0.000830 -0.000650 0.001700 -0.000732 -0.000495 -0.008796 -0.000444 -0.000680 0.002640 0.002005 -0.003163 -0.001411 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 -0.029292 0.012002 -0.037701 0.017928 -0.037985 -0.025754 0.002503 0.001076 0.001911 -0.001624 -0.024952 0.007433 0.144609 0.021906 0.001236 0.013000 0.003248 0.000829 0.003260 0.001722 0.000320 -0.000068 0.003103 -0.002386 -0.000583 -0.000033 -0.000935 -0.000211 -0.011938 -0.000691 -0.000640 -0.000271 -0.000990 -0.002968 -0.001818 -0.004467 0.002611 -0.008723 0.002454 -0.005984 -0.004116 -0.002667 0.000021 -0.000657 -0.001841 0.033213 0.016439 0.348464 -0.034239 0.012325 0.004744 0.014354 -0.000880 -0.009334 -0.002652 0.000208 0.002956 -0.000598 -0.000552 -0.000795 -0.001471 -0.000218 -0.000785 -0.005424 -0.000508 0.003544 -0.002430 -0.002784 -0.000642 0.001437 0.009911 -0.005837 0.017930 -0.007557 0.013131 -0.000786 -0.000484 -0.001193 0.000331 0.001748 -0.009951 -0.027689 0.083438 -0.012155 0.005724 -0.003887 0.007052 -0.003566 -0.002614 -0.000805 -0.000457 -0.000172 0.007786 -0.001478 0.000705 0.000091 0.000066 0.000302 0.018270 0.000277 -0.000766 -0.003474 0.001412 0.001048 -0.000909 0.8513 0.3104 0.4231 -0.3417 -0.2839 0.8959 -0.3982 0.9072 0.1356 -0.0271 -0.0269 0.054 -3.642 -3.605 7.248 -1.3 -1.286 2.586 -1.215 -1.203 2.418 1 C 13 -0.4495 0.8625 0.2326 0.2421 -0.133 0.9611 0.8599 0.4883 -0.1491 -0.0196 0.0085 0.0111 -2.634 1.143 1.491 -0.94 0.408 0.532 -0.879 0.381 0.497 2 C 13 0.3234 -0.0499 0.9449 0.8674 0.4147 -0.275 -0.3781 0.9086 0.1774 -0.0396 -0.0352 0.0748 -5.312 -4.72 10.032 -1.895 -1.684 3.58 -1.772 -1.575 3.346 3 C 13 -0.4643 0.8645 0.1924 0.4292 0.0296 0.9027 0.7747 0.5018 -0.3848 -0.0285 0.0123 0.0163 -3.828 1.646 2.182 -1.366 0.587 0.779 -1.277 0.549 0.728 4 C 13 -0.5461 -0.3945 0.739 0.7139 0.2425 0.6569 -0.4384 0.8863 0.1492 -0.033 -0.0321 0.0651 -4.433 -4.308 8.742 -1.582 -1.537 3.119 -1.479 -1.437 2.916 5 C 13 0.5138 0.8405 0.1721 -0.0265 -0.1849 0.9824 0.8575 -0.5093 -0.0727 -0.0252 -0.0088 0.034 -0.971 -0.339 1.31 -0.347 -0.121 0.468 -0.324 -0.113 0.437 6 N 14 0.2952 -0.0344 0.9548 -0.5522 0.8094 0.1999 0.7797 0.5863 -0.2199 -0.0059 3.0E-4 0.0056 -3.16 0.156 3.004 -1.128 0.056 1.072 -1.054 0.052 1.002 7 H 1 -0.3823 0.6124 0.692 0.7698 -0.2031 0.605 0.5111 0.764 -0.3938 -0.0016 -1.0E-4 0.0017 -0.863 -0.065 0.928 -0.308 -0.023 0.331 -0.288 -0.022 0.309 8 H 1 0.7552 -0.4838 0.4423 -0.3553 0.2649 0.8964 0.5509 0.8341 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2.04465 2.04853 2.05736 2.06618 2.07072 2.08372 2.08876 2.09068 2.10196 2.11079 2.11610 2.12139 2.15021 2.16016 2.16123 2.17578 2.19280 2.21197 2.22492 2.23916 2.24975 2.25287 2.26463 2.29111 2.31249 2.32823 2.33769 2.35252 2.35914 2.37363 2.37696 2.39406 2.40909 2.41836 2.42294 2.42756 2.43604 2.44012 2.44921 2.46145 2.47076 2.48059 2.48795 2.49294 2.50366 2.51281 2.52333 2.53885 2.54335 2.55507 2.58969 2.62162 2.62513 2.63473 2.64067 2.66156 2.69756 2.70695 2.71183 2.71641 2.72461 2.72678 2.73614 2.74874 2.75115 2.76485 2.77109 2.79006 2.79764 2.80158 2.80799 2.82074 2.82946 2.84086 2.85372 2.85801 2.85898 2.86115 2.87564 2.88223 2.88512 2.89579 2.89831 2.90728 2.91674 2.92279 2.92902 2.94338 2.94426 2.95285 2.96649 2.97698 2.98158 2.98923 2.99817 3.01199 3.01623 3.02829 3.03207 3.03953 3.04631 3.05841 3.07022 3.07516 3.07983 3.08744 3.09433 3.09982 3.11161 3.11370 3.11942 3.13186 3.13321 3.13961 3.14376 3.14975 3.15783 3.15964 3.16265 3.16848 3.17122 3.18479 3.18565 3.19013 3.19457 3.20330 3.20506 3.21041 3.21164 3.22074 3.22253 3.22537 3.23563 3.24039 3.24527 3.25069 3.25986 3.26232 3.26720 3.27254 3.28262 3.28629 3.29300 3.29911 3.30012 3.30861 3.31322 3.32186 3.32445 3.33585 3.34533 3.34642 3.35638 3.36631 3.37217 3.37964 3.38094 3.38834 3.39786 3.40896 3.41093 3.41609 3.42502 3.42776 3.43197 3.43510 3.44163 3.44714 3.44965 3.45335 3.46485 3.46681 3.47680 3.47913 3.48533 3.49343 3.49792 3.50804 3.51153 3.51566 3.52515 3.52794 3.54232 3.55032 3.55335 3.56217 3.56659 3.57401 3.57829 3.58383 3.59202 3.60237 3.60371 3.61373 3.61824 3.62059 3.62778 3.63040 3.64767 3.66401 3.67069 3.67306 3.68230 3.69306 3.69649 3.70103 3.71512 3.71780 3.72094 3.72964 3.75043 3.75346 3.76008 3.76630 3.77762 3.78892 3.80065 3.80146 3.82730 3.83481 3.84851 3.84961 3.85536 3.86326 3.86489 3.87467 3.87811 3.88324 3.88633 3.88682 3.89349 3.89923 3.90446 3.91459 3.91668 3.92079 3.93421 3.93831 3.95340 3.96038 3.97993 3.98120 3.98625 3.99183 4.00083 4.01398 4.01668 4.02342 4.02786 4.03074 4.03596 4.04436 4.05207 4.06966 4.08277 4.08455 4.10274 4.10951 4.11291 4.12355 4.12891 4.13433 4.14041 4.15250 4.16799 4.18015 4.19657 4.20281 4.21477 4.21683 4.22610 4.23333 4.24475 4.24936 4.25345 4.26518 4.28654 4.29318 4.29740 4.30211 4.31620 4.32243 4.32462 4.33550 4.34228 4.34553 4.35195 4.36081 4.37256 4.38011 4.39309 4.40516 4.40689 4.41129 4.41372 4.41621 4.42652 4.43041 4.43236 4.44488 4.45725 4.46840 4.47303 4.48134 4.49037 4.50502 4.52512 4.53063 4.56190 4.57566 4.58574 4.59320 4.61300 4.62380 4.63281 4.65787 4.66800 4.67569 4.69010 4.70265 4.70628 4.71321 4.72292 4.72755 4.73081 4.75963 4.77894 4.79590 4.79691 4.80310 4.81379 4.81655 4.81975 4.82150 4.82896 4.83182 4.84478 4.85156 4.86177 4.86762 4.87193 4.87986 4.89780 4.93617 4.94595 4.98982 4.99574 5.00057 5.00295 5.01330 5.02238 5.03644 5.04643 5.06168 5.06655 5.06718 5.08088 5.10226 5.12953 5.13222 5.14095 5.15483 5.15612 5.17518 5.23522 5.25625 5.26227 5.26836 5.27875 5.28669 5.30288 5.32678 5.34728 5.35537 5.36679 5.37509 5.38630 5.40969 5.41152 5.42574 5.44121 5.45311 5.45885 5.46009 5.46938 5.49018 5.50206 5.51724 5.51998 5.54327 5.58029 5.59440 5.61064 5.62216 5.64065 5.65646 5.69054 5.73478 5.73918 5.74568 5.75694 5.76479 5.79179 5.81041 5.82009 6.01220 6.05488 6.07527 6.10462 6.14606 6.16107 6.21127 6.23809 6.24906 6.27943 6.65015 6.80974 15.77019 22.81558 22.82966 22.99639 23.01717 23.13349 23.20484 23.22100 23.27436 23.28961 23.32861 23.42150 23.46747 23.54080 23.72734 23.85714 24.00829 33.06577 34.91707 35.10511 35.17434 43.15429 119.82847 2-A. 1.7617 6.5883 0.6193 6.8478 -120.1683 -135.2333 -122.9974 8.3831 -3.7805 -7.7109 5.9647 -9.1003 3.1356 8.3831 -3.7805 -7.7109 -50.7529 -54.1696 -42.4049 9.4836 9.3394 -4.5160 -2.6018 -8.8324 -26.2097 0.5072 -4253.9106 -1945.9707 -1250.5266 151.5389 -30.6017 164.9495 37.0102 20.3697 4.3170 -1083.9595 -924.9554 -509.6509 2.2522 -12.1814 37.3649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-996.6656894 S2=0.766199 S2-1=0. 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