Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 77 78 362 (5D, 7F) def2SVP 96 96 C1[X(C16H14BINO)] C1[X(C16H14BINO)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 359.8927699999998 0 2 AuxInfo=1/0/N:16,3,15,17,2,4,14,12,27,29,33,31,1,5,13,25,23,11,6,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.2,20.1/rA:34nC3C3C3C3C3NHHHHI2C3C3C3C3C3C3HHHHHB4HC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s1;;s25;s25;s27;s25;s29;s23s29;s31;s23s27;s33;/rC:.5306,2.0254,-1.2875;1.7612,2.6052,-1.5265;2.6815,2.7019,-.4805;2.3307,2.2241,.7767;1.0824,1.6477,.952;.2095,1.5532,-.0666;3.6639,3.1471,-.6489;1.9947,2.9728,-2.5257;3.0181,2.2726,1.6205;.728,1.2437,1.8998;-.7797,-1.4603,-.8694;1.6973,-1.3579,1.4501;1.5251,-1.2113,.0808;2.5921,-.9667,-.771;3.8738,-.8317,-.2269;4.0674,-.9616,1.1498;2.9827,-1.2321,1.9868;.8365,-1.5393,2.1011;2.4382,-.8736,-1.8505;4.7263,-.631,-.8818;5.0706,-.8638,1.5712;3.1378,-1.3442,3.0634;-1.1491,.8131,.1321;-.2484,1.9154,-2.0434;-3.7691,.5195,.9045;-4.9195,.2605,1.19;-3.3929,1.1542,-.4052;-4.2458,1.4761,-1.0268;-2.6359,.3132,1.8616;-2.9336,.0233,2.8831;-1.411,.4819,1.5422;-.752,.3332,2.3719;-2.1877,1.3458,-.7692;-2.1277,1.8658,-1.7024; /usr/local/CompChem/Gaussian/g16/g16 Output=16_TS_PhI.log chk=16_TS_PhI.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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 11 1 12 16 12 1 12 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 11.0093053 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 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 3 1 0 0 0 1 0 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 (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 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 23 23 25 25 25 27 27 29 29 31 33 2 6 24 3 8 4 7 5 9 6 10 23 13 23 13 17 18 14 15 19 16 20 17 21 22 31 33 26 27 29 28 33 30 31 32 34 1.3812 1.3478 1.0911 1.3966 1.0899 1.39 1.0916 1.386 1.0894 1.3448 1.0896 1.5598 2.5053 2.5115 1.3879 1.3986 1.0944 1.387 1.399 1.0944 1.3963 1.0937 1.3965 1.0926 1.0935 1.472 1.4747 1.2132 1.5032 1.4976 1.1034 1.2735 1.1027 1.277 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 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 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 6 6 6 11 11 31 26 26 27 25 25 28 25 25 30 23 23 29 23 23 27 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 23 23 23 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 6 24 24 3 8 8 4 7 7 5 9 9 6 10 10 5 23 23 23 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 11 31 33 31 33 33 27 29 29 28 33 33 30 31 31 29 32 32 27 34 34 121.0756 123.9567 114.967 119.1138 119.4115 121.4742 119.1662 120.3806 120.4532 118.9863 121.7367 119.2646 121.2028 123.8548 114.9422 120.4488 119.2883 120.1468 83.9233 118.8913 120.4484 120.6354 118.5432 119.4925 121.9435 118.8784 120.8369 120.2835 120.1004 119.9321 119.9661 120.0859 119.9481 119.9615 120.0822 119.932 119.9857 104.5138 112.569 111.3532 101.8031 100.7724 122.7785 122.1737 122.5243 115.1886 114.8674 123.3264 121.781 115.0843 123.212 121.69 116.1048 131.6427 112.2412 115.9442 131.9944 112.0557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 24 24 2 2 24 24 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 23 23 13 13 13 17 17 18 18 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 6 6 11 11 33 33 6 6 11 11 31 31 26 26 29 29 26 26 27 27 25 25 28 28 25 25 30 30 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 23 23 23 23 23 23 13 13 23 23 23 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 31 31 31 31 31 31 33 33 33 33 33 33 27 27 27 27 29 29 29 29 33 33 33 33 31 31 31 31 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 6 10 1 23 1 23 11 31 33 11 31 33 12 14 6 31 33 11 14 11 14 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 29 32 29 32 29 32 27 34 27 34 27 34 28 33 28 33 30 31 30 31 23 34 23 34 23 32 23 32 -0.0988 179.6379 179.5805 -0.6827 0.5438 -175.5464 -179.1628 4.747 -0.6197 179.3755 179.6492 -0.3556 0.8927 179.602 -179.1026 -0.3932 -0.4671 179.6853 -179.2089 0.9436 -0.2566 175.8 179.6038 -4.3397 76.1801 -174.1616 -31.7893 -99.9222 9.7361 152.1084 74.8042 -106.8228 36.5275 -80.8019 152.1298 179.4408 1.1096 -2.3608 179.308 0.0891 179.9852 -178.1058 1.7903 -179.9142 0.4797 -1.5985 178.7954 0.8912 -179.5327 -179.5005 0.0756 0.2646 179.5004 -179.3114 -0.0756 -0.7607 179.3432 -179.9964 0.1075 156.6108 -24.7315 -92.0363 86.6215 19.1663 -162.1759 -157.3315 23.6194 92.2854 -86.7637 -19.4405 161.5105 7.1285 -174.6697 -169.089 9.1128 -6.9604 174.3669 169.2423 -9.4303 4.4383 -176.3242 -177.4809 1.7565 -3.873 177.2107 177.5398 -1.3765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 383 A 362 A 640 383 1722.5286618923 34 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 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.27903 0.00298 0.00492 0.00873 0.01160 0.01299 0.01604 0.01684 0.01723 0.01759 0.01837 0.01884 0.02046 0.02082 0.02165 0.02379 0.02422 0.02442 0.02505 0.02567 0.02612 0.02621 0.02753 0.02854 0.02885 0.02974 0.03063 0.03084 0.03211 0.04322 0.04872 0.05899 0.06640 0.07225 0.09083 0.09704 0.10830 0.10857 0.11043 0.11419 0.11491 0.11563 0.12046 0.12174 0.12216 0.12291 0.12322 0.12585 0.13271 0.14966 0.15789 0.16644 0.17547 0.19048 0.19128 0.19398 0.20307 0.20664 0.21463 0.21569 0.24879 0.28759 0.29060 0.29301 0.30407 0.33962 0.34160 0.35471 0.35535 0.35732 0.35999 0.36062 0.36372 0.36399 0.36757 0.37121 0.37282 0.38042 0.38557 0.40424 0.41252 0.42061 0.42760 0.44515 0.46988 0.48200 0.49127 0.50721 0.50978 0.52295 0.55838 0.57750 0.79538 0.86784 0.89108 0.91995 7.713430422e-09 -2.56180010e-08 Linear search 1 2 0.00026332 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 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 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 2.60199 2.56861 2.05663 2.64416 2.06017 2.62886 2.06135 2.61395 2.05916 2.56178 2.05298 2.90616 4.63469 4.89730 2.62386 2.64323 2.06824 2.62294 2.64123 2.06767 2.63792 2.06673 2.63774 2.06440 2.06624 2.97289 2.97690 2.29959 2.81223 2.80675 2.06873 2.53943 2.06844 2.54268 2.07143 2.07255 2.13196 2.12410 2.02678 2.08775 2.07659 2.11878 2.06297 2.10924 2.11097 2.08610 2.12330 2.07372 2.13340 2.11824 2.03144 2.06415 2.10438 2.11146 1.47531 2.07977 2.10644 2.09696 2.09350 2.06910 2.12029 2.07903 2.10717 2.09696 2.09728 2.09146 2.09444 2.09379 2.09495 2.09431 2.09555 2.09305 2.09458 1.75975 2.05249 2.03253 1.77557 1.76046 2.00745 2.10804 2.11255 2.06259 1.99007 2.15027 2.14284 1.99225 2.14808 2.14281 2.09950 2.14369 2.03821 2.09694 2.14859 2.03745 0.00846 3.13790 -3.10376 0.02568 -0.00358 -3.06021 3.11018 0.05355 -0.00936 3.13121 -3.13850 0.00207 0.00581 3.13459 -3.13476 -0.00598 -0.00108 -3.12669 -3.13023 0.02735 -0.00016 3.05611 3.12619 -0.10072 1.25448 -3.11781 -0.63104 -1.79982 0.11107 2.59784 1.32046 -1.84703 0.70545 -1.41390 2.79819 -3.13521 0.03305 -0.00051 -3.11544 -0.00450 3.13892 -3.13923 0.00418 3.12961 -0.00306 -0.03829 3.11223 0.01502 -3.12868 -3.13544 0.00404 0.01269 3.13716 -3.12679 -0.00232 -0.01799 3.12178 3.14072 -0.00269 2.55729 -0.65075 -1.82405 1.25110 0.06132 3.13647 -2.55554 0.60851 1.84254 -1.27659 -0.05196 3.11208 0.00720 -3.13676 -3.13154 0.00769 0.01511 -3.13646 -3.12935 0.00227 0.01973 3.14026 -3.12443 -0.00390 -0.03836 -3.11741 3.09241 0.01336 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00030 -0.00026 -0.00023 -0.00020 -0.00023 -0.00020 0.00030 0.00031 0.00027 0.00027 0.00023 0.00023 -0.00013 -0.00012 -0.00017 -0.00016 0.00011 0.00012 0.00015 0.00016 -0.00004 -0.00005 -0.00003 -0.00004 0.00004 0.00002 0.00005 0.00002 2.60199 2.56861 2.05663 2.64417 2.06017 2.62886 2.06135 2.61395 2.05916 2.56178 2.05298 2.90616 4.63451 4.89730 2.62386 2.64323 2.06824 2.62294 2.64123 2.06767 2.63792 2.06673 2.63774 2.06440 2.06624 2.97286 2.97688 2.29959 2.81222 2.80675 2.06873 2.53943 2.06844 2.54267 2.07144 2.07256 2.13196 2.12410 2.02679 2.08775 2.07659 2.11878 2.06298 2.10923 2.11098 2.08609 2.12330 2.07372 2.13341 2.11824 2.03143 2.06415 2.10440 2.11144 1.47535 2.07978 2.10644 2.09695 2.09347 2.06914 2.12028 2.07903 2.10717 2.09695 2.09728 2.09145 2.09445 2.09379 2.09496 2.09431 2.09555 2.09305 2.09458 1.75979 2.05246 2.03251 1.77561 1.76044 2.00745 2.10804 2.11255 2.06259 1.99008 2.15027 2.14284 1.99225 2.14808 2.14281 2.09950 2.14368 2.03821 2.09695 2.14858 2.03745 0.00842 3.13788 -3.10380 0.02566 -0.00358 -3.06024 3.11018 0.05352 -0.00934 3.13124 -3.13850 0.00208 0.00585 3.13458 -3.13473 -0.00600 -0.00118 -3.12680 -3.13027 0.02729 -0.00009 3.05621 3.12628 -0.10061 1.25451 -3.11771 -0.63101 -1.79983 0.11113 2.59784 1.32024 -1.84729 0.70546 -1.41389 2.79819 -3.13521 0.03310 -0.00049 -3.11536 -0.00456 3.13888 -3.13932 0.00412 3.12967 -0.00299 -0.03828 3.11225 0.01497 -3.12870 -3.13551 0.00400 0.01273 3.13719 -3.12678 -0.00232 -0.01797 3.12177 3.14075 -0.00269 2.55699 -0.65102 -1.82428 1.25090 0.06109 3.13627 -2.55524 0.60882 1.84281 -1.27632 -0.05174 3.11232 0.00707 -3.13689 -3.13171 0.00753 0.01522 -3.13634 -3.12920 0.00243 0.01969 3.14022 -3.12446 -0.00394 -0.03832 -3.11740 3.09247 0.01338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001230 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.952286e-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 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 23 23 25 25 25 27 27 29 29 31 33 2 6 24 3 8 4 7 5 9 6 10 23 13 23 13 17 18 14 15 19 16 20 17 21 22 31 33 26 27 29 28 33 30 31 32 34 1.3769 1.3593 1.0883 1.3992 1.0902 1.3911 1.0908 1.3832 1.0897 1.3556 1.0864 1.5379 2.4526 2.5915 1.3885 1.3987 1.0945 1.388 1.3977 1.0942 1.3959 1.0937 1.3958 1.0924 1.0934 1.5732 1.5753 1.2169 1.4882 1.4853 1.0947 1.3438 1.0946 1.3455 1.0962 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 11 11 31 26 26 27 25 25 28 25 25 30 23 23 29 23 23 27 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 23 23 23 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 6 24 24 3 8 8 4 7 7 5 9 9 6 10 10 5 23 23 23 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 11 31 33 31 33 33 27 29 29 28 33 33 30 31 31 29 32 32 27 34 34 122.1523 121.7017 116.1262 119.6192 118.9797 121.3974 118.1998 120.8503 120.9499 119.5246 121.6561 118.8153 122.235 121.3663 116.3928 118.267 120.5722 120.9778 84.5288 119.1621 120.6898 120.1468 119.9484 118.5509 121.4835 119.1195 120.7317 120.1469 120.1654 119.8317 120.0028 119.9655 120.032 119.9952 120.066 119.9231 120.0107 100.8262 117.5991 116.4551 101.7324 100.8671 115.0182 120.7817 121.0403 118.1778 114.0229 123.2016 122.7754 114.1474 123.0759 122.7742 120.2923 122.8241 116.7808 120.1456 123.1052 116.7375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 24 24 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 23 23 13 13 13 17 17 18 18 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 6 6 11 11 33 33 6 6 11 11 31 31 26 26 29 29 26 26 27 27 25 25 28 28 25 25 30 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 23 23 23 23 23 23 13 13 23 23 23 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 31 31 31 31 31 31 33 33 33 33 33 33 27 27 27 27 29 29 29 29 33 33 33 33 31 31 31 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 6 10 1 23 1 23 11 31 33 11 31 33 12 14 6 31 33 11 14 11 14 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 29 32 29 32 29 32 27 34 27 34 27 34 28 33 28 33 30 31 30 31 23 34 23 34 23 32 23 0.4849 179.7887 -177.8323 1.4715 -0.2053 -175.3371 178.2002 3.0683 -0.5365 179.405 -179.8229 0.1185 0.3327 179.5987 -179.6087 -0.3427 -0.0621 -179.1464 -179.349 1.5668 -0.0093 175.1019 179.1178 -5.771 71.8766 -178.6373 -36.156 -103.1222 6.364 148.8452 75.6566 -105.8269 40.4195 -81.0106 160.3245 -179.6341 1.8939 -0.0293 -178.5013 -0.2578 179.8467 -179.8647 0.2397 179.3132 -0.1753 -2.194 178.3175 0.8607 -179.2602 -179.6477 0.2313 0.7271 179.7458 -179.1518 -0.1331 -1.0307 178.8648 179.9503 -0.1543 146.5216 -37.2855 -104.5104 71.6825 3.5135 179.7064 -146.4216 34.865 105.5698 -73.1435 -2.9774 178.3093 0.4123 -179.7234 -179.424 0.4403 0.8655 -179.7057 -179.2986 0.1301 1.1307 179.9239 -179.0167 -0.2235 -2.1979 -178.6145 177.1822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0324822245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8927699999998 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0.3896432 0.2059183 0.1803189 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= 382 382 382 382 382 MxSgAt= 34 MxSgA2= 34. 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= 381 381 381 381 381 MxSgAt= 34 MxSgA2= 34. 1 0.7654 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 4.41D-14 1.00D-09 XBig12= 2.88D-01 1.21D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.41D-14 1.00D-09 XBig12= 1.27D-01 7.98D-02. 99 vectors produced by pass 2 Test12= 4.41D-14 1.00D-09 XBig12= 3.41D-03 1.38D-02. 99 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 4.43D-05 1.17D-03. 99 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 7.33D-07 1.27D-04. 99 vectors produced by pass 5 Test12= 4.41D-14 1.00D-09 XBig12= 9.41D-09 9.49D-06. 99 vectors produced by pass 6 Test12= 4.41D-14 1.00D-09 XBig12= 1.03D-10 9.55D-07. 86 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 8.56D-13 8.75D-08. 31 vectors produced by pass 8 Test12= 4.41D-14 1.00D-09 XBig12= 8.39D-15 9.05D-09. 4 vectors produced by pass 9 Test12= 4.41D-14 1.00D-09 XBig12= 9.53D-16 1.61D-09. 4 vectors produced by pass 10 Test12= 4.41D-14 1.00D-09 XBig12= 1.05D-15 2.20D-09. 3 vectors produced by pass 11 Test12= 4.41D-14 1.00D-09 XBig12= 6.69D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 821 with 105 vectors. 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7 1 1 1 1 53 6 6 6 6 6 6 1 1 1 1 1 5 1 6 8 6 1 6 1 6 1 6 1 0.003823196 0.000324147 0.004515527 -0.000616968 0.000142303 -0.001521355 -0.000341695 -0.000488853 0.000660863 0.000945321 0.000359746 0.000997610 0.000173495 0.001319222 -0.005348131 0.009723756 0.000616099 -0.003176897 -0.000134737 -0.000072862 0.000053636 0.000264952 0.000091646 0.000009907 0.000218371 0.000013364 -0.000141737 0.006950700 0.003877397 -0.002352873 -0.010294173 0.000276879 -0.007254727 0.004670622 0.001605185 -0.001413073 0.007973101 -0.000270364 0.002815402 0.002574657 0.000239624 0.003427166 0.000010180 0.000296460 -0.001455703 0.000357808 0.000127152 0.000525051 -0.000456793 0.000114216 0.001832301 -0.000042067 -0.001947521 0.000697083 -0.000267955 -0.000069616 -0.000591273 0.000597571 0.000032572 0.000144085 0.000061005 -0.000086036 0.000084870 0.000635818 -0.000046344 0.000382226 0.079334368 -0.003387837 -0.029998224 0.006443952 0.000028717 -0.001057166 0.003458132 0.003512920 -0.001946699 0.001358319 -0.000151043 -0.000142294 -0.107152441 -0.011465956 0.027159365 0.000397990 -0.003466357 0.005797572 -0.099060519 -0.013188045 0.034603199 -0.003530959 0.000413005 -0.005534148 0.037490234 -0.000817838 0.022784924 0.018701645 -0.004556422 0.005117464 0.022508595 0.021458202 -0.033870739 0.013224518 0.005166238 -0.015803210 0.107152441 0.018870487 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7827 0.7656 0.7750 0.7762 0.7712 0.7754 0.7721 0.7743 0.7738 0.7743 0.7740 0.7743 0.7741 open 1 1 1 -1069.85112007270 -1069.85112178262 -0.000001709924 -1069.85112191953 -0.000000136913 -1069.85112192937 -0.000000009836 -1069.85112193676 -0.000000007393 -1069.85112193849 -0.000000001727 -1069.85112194059 -0.000000002102 -1069.85112194252 -0.000000001934 -1069.85112194559 -0.000000003068 -1069.85112195099 -0.000000005396 -1069.85112195576 -0.000000004774 -1069.85112196239 -0.000000006627 -1069.85112196435 -0.000000001958 -1069.85112196463 -0.000000000286 -1069.85112196467 -0.000000000038 -1069.85112196470 -0.000000000033 -1069.85112196470 0.000000000000 -1069.85112196 17 0.7740 8.773030757148e+02 -5.810310233075e+03 2.168303627135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572561198 LenY= 1572414068 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. 0.7740 (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 C C C C C N H H H H I C C C C C C H H H H H B H C O C H C 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 11 1 13 17 13 1 13 1 13 1 13 1 0.01645 -0.01383 0.02301 -0.01490 0.01884 -0.01376 -0.00192 0.00056 0.00067 -0.00149 0.00006 -0.00432 0.42889 -0.00954 0.02609 -0.00443 0.02292 0.00408 0.00396 0.00066 0.00030 0.00104 0.03523 -0.00141 -0.00404 0.00869 0.00046 -0.00015 0.00842 -0.00067 -0.00997 0.00037 -0.00321 0.00003 18.49157 -15.54864 25.86276 -16.74882 21.17698 -4.44539 -8.59244 2.49655 3.00119 -6.65856 0.05825 -4.85995 482.14899 -10.72819 29.33132 -4.97677 25.76473 18.23599 17.72189 2.96737 1.33915 4.63454 50.52762 -6.31264 -4.54251 -5.26784 0.51894 -0.65147 9.46664 -2.97316 -11.21333 1.66333 -3.60479 0.13539 6.59825 -5.54814 9.22848 -5.97639 7.55647 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0.59001 0.60149 0.61636 0.62037 0.62942 0.64290 0.64615 0.65081 0.66222 0.67738 0.68474 0.68876 0.69192 0.70381 0.70948 0.71396 0.72252 0.72636 0.72845 0.73330 0.73857 0.74823 0.75183 0.75808 0.76085 0.76668 0.76976 0.77375 0.77845 0.78173 0.79452 0.79812 0.80144 0.81085 0.81473 0.81709 0.83002 0.83212 0.84100 0.84516 0.85404 0.86099 0.87332 0.88566 0.89760 0.90522 0.91283 0.92045 0.93087 0.94224 0.95342 0.95999 0.97086 0.98948 1.01377 1.02945 1.03846 1.05696 1.08284 1.09255 1.13363 1.13887 1.14207 1.15541 1.16785 1.18322 1.19479 1.21213 1.25334 1.27108 1.28009 1.29925 1.30557 1.31198 1.32391 1.32918 1.32994 1.34488 1.34985 1.35524 1.36100 1.36491 1.36654 1.37931 1.39084 1.39286 1.40150 1.41852 1.42088 1.45090 1.47945 1.54157 1.55589 1.56182 1.59805 1.61187 1.64987 1.67642 1.71611 1.72087 1.73688 1.74384 1.75120 1.75842 1.76381 1.78410 1.79459 1.79871 1.80349 1.81980 1.82860 1.83345 1.83459 1.84177 1.85307 1.85757 1.86359 1.86849 1.87095 1.87508 1.88472 1.89501 1.91028 1.91532 1.93067 1.95315 1.97079 1.97695 1.98311 1.99605 2.00164 2.01733 2.02576 2.03182 2.03975 2.04241 2.04927 2.06809 2.07302 2.07466 2.10971 2.12212 2.13732 2.15900 2.16812 2.17935 2.18791 2.19609 2.20533 2.22295 2.24493 2.25502 2.25560 2.27853 2.28285 2.30714 2.35061 2.35794 2.38542 2.38992 2.39397 2.40031 2.40731 2.41025 2.41881 2.42437 2.43616 2.44173 2.45449 2.48284 2.49809 2.50492 2.53126 2.57731 2.59319 2.61038 2.67134 2.67812 2.69981 2.70600 2.72594 2.73317 2.73506 2.76085 2.76999 2.77493 2.77982 2.80263 2.80896 2.81419 2.82765 2.83491 2.86219 2.93022 2.94409 2.94825 2.95520 2.97333 2.98528 2.99505 3.02193 3.07750 3.10873 3.16672 3.18994 3.19444 3.24657 3.25320 3.28250 3.37596 3.47124 3.54867 3.68076 3.71250 3.75746 18.95871 19.11445 19.18300 56.79423 2-A. 3.05919909e+00 1.93569244e+00 -5.17468391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7757 4.9200 -1.3153 9.2951 -155.3786 -135.0170 -125.5557 11.8944 8.6268 -6.2191 -16.7281 3.6334 13.0947 11.8944 8.6268 -6.2191 174.9496 -59.9741 -42.0892 4.3196 -6.6165 -65.8018 11.3720 -13.5828 -24.5077 3.1985 -5965.2906 -1911.2861 -1239.2840 233.0759 309.7771 144.9234 64.5855 23.9787 22.7304 -1151.8479 -1082.6829 -503.3968 -19.5215 -15.6103 40.0101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1069.851122 0.774 0. 0.750416 8.507E-9 8.552E-6 -10.9608591,2.4735121,8.487347,9.0132649,7.3849355,-5.8457879 C01 [X(C16H14B1I1N1O1)] 3.1633274 1.7815313 -0.4391855 -0.000009249 -0.000004708 0.000014261 0.000005024 0.000001320 -0.000000968 -0.000009298 -0.000005386 0.000002625 0.000005385 0.000016819 -0.000001259 -0.000017273 -0.000006789 -0.000013134 0.000032674 0.000020367 -0.000005033 -0.000000472 0.000000094 -0.000002010 -0.000001205 -0.000001206 -0.000001183 0.000000466 0.000000637 -0.000001533 0.000000952 -0.000006141 0.000000825 -0.000038232 0.000012443 -0.000008398 0.000005324 0.000006918 0.000000808 0.000023948 0.000002463 0.000007276 0.000006086 -0.000006736 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AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,25,23,6,26;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s1;;s25;s25;s27;s25;s29;s23s29;s31;s23s27;s33;/rC:.5835,1.9825,-1.3498;1.8069,2.5706,-1.581;2.7154,2.7143,-.5266;2.3373,2.2614,.7333;1.0927,1.6828,.9045;.2153,1.5388,-.1189;3.6938,3.1685,-.6892;2.0501,2.9047,-2.5898;3.0029,2.3394,1.5925;.7614,1.3313,1.8776;-.5726,-1.4742,-1.0564;1.7389,-1.465,1.3931;1.612,-1.2285,.0308;2.7063,-.8823,-.7498;3.9541,-.7249,-.1401;4.0951,-.9322,1.2331;2.9909,-1.3125,1.9977;.8718,-1.761,1.9918;2.5973,-.7253,-1.8271;4.8217,-.4404,-.7422;5.0722,-.8126,1.7066;3.1044,-1.4932,3.0701;-1.1146,.792,.0778;-.1347,1.8223,-2.1516;-3.8962,.7511,1.0662;-5.0454,.7204,1.4652;-3.5791,1.2303,-.3065;-4.4557,1.543,-.883;-2.7723,.316,1.9343;-3.0808,-.0347,2.9242;-1.4868,.3383,1.5375;-.7423,-.0281,2.2538;-2.3296,1.2796,-.7984;-2.2175,1.6499,-1.8246; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 96 C1[X(C16H14BINO)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8927699999998 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,25,23,6,26;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s1;;s25;s25;s27;s25;s29;s23s29;s31;s23s27;s33;/rC:.5835,1.9825,-1.3498;1.8069,2.5706,-1.581;2.7154,2.7143,-.5266;2.3373,2.2614,.7333;1.0927,1.6828,.9045;.2153,1.5388,-.1189;3.6938,3.1685,-.6892;2.0501,2.9047,-2.5898;3.0029,2.3394,1.5925;.7614,1.3313,1.8776;-.5726,-1.4742,-1.0564;1.7389,-1.465,1.3931;1.612,-1.2285,.0308;2.7063,-.8823,-.7498;3.9541,-.7249,-.1401;4.0951,-.9322,1.2331;2.9909,-1.3125,1.9977;.8718,-1.761,1.9918;2.5973,-.7253,-1.8271;4.8217,-.4404,-.7422;5.0722,-.8126,1.7066;3.1044,-1.4932,3.0701;-1.1146,.792,.0778;-.1347,1.8223,-2.1516;-3.8962,.7511,1.0662;-5.0454,.7204,1.4652;-3.5791,1.2303,-.3065;-4.4557,1.543,-.883;-2.7723,.316,1.9343;-3.0808,-.0347,2.9242;-1.4868,.3383,1.5375;-.7423,-.0281,2.2538;-2.3296,1.2796,-.7984;-2.2175,1.6499,-1.8246; 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 11 1 12 16 12 1 12 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 11.0093053 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 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 3 1 0 0 0 1 0 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 2.7500000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "16_TS_PhI.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 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 23 23 25 25 25 27 27 29 29 31 33 2 6 24 3 8 4 7 5 9 6 10 23 13 23 13 17 18 14 15 19 16 20 17 21 22 31 33 26 27 29 28 33 30 31 32 34 1.3769 1.3593 1.0883 1.3992 1.0902 1.3911 1.0908 1.3832 1.0897 1.3556 1.0864 1.5379 2.4526 2.5915 1.3885 1.3987 1.0945 1.388 1.3977 1.0942 1.3959 1.0937 1.3958 1.0924 1.0934 1.5732 1.5753 1.2169 1.4882 1.4853 1.0947 1.3438 1.0946 1.3455 1.0962 1.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 6 6 6 11 11 31 26 26 27 25 25 28 25 25 30 23 23 29 23 23 27 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 23 23 23 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 6 24 24 3 8 8 4 7 7 5 9 9 6 10 10 5 23 23 23 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 11 31 33 31 33 33 27 29 29 28 33 33 30 31 31 29 32 32 27 34 34 122.1523 121.7017 116.1262 119.6192 118.9797 121.3974 118.1998 120.8503 120.9499 119.5246 121.6561 118.8153 122.235 121.3663 116.3928 118.267 120.5722 120.9778 84.5288 119.1621 120.6898 120.1468 119.9484 118.5509 121.4835 119.1195 120.7317 120.1469 120.1654 119.8317 120.0028 119.9655 120.032 119.9952 120.066 119.9231 120.0107 100.8262 117.5991 116.4551 101.7324 100.8671 115.0182 120.7817 121.0403 118.1778 114.0229 123.2016 122.7754 114.1474 123.0759 122.7742 120.2923 122.8241 116.7808 120.1456 123.1052 116.7375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 24 24 2 2 24 24 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 23 23 13 13 13 17 17 18 18 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 6 6 11 11 33 33 6 6 11 11 31 31 26 26 29 29 26 26 27 27 25 25 28 28 25 25 30 30 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 23 23 23 23 23 23 13 13 23 23 23 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 31 31 31 31 31 31 33 33 33 33 33 33 27 27 27 27 29 29 29 29 33 33 33 33 31 31 31 31 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 6 10 1 23 1 23 11 31 33 11 31 33 12 14 6 31 33 11 14 11 14 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 29 32 29 32 29 32 27 34 27 34 27 34 28 33 28 33 30 31 30 31 23 34 23 34 23 32 23 32 0.4849 179.7887 -177.8323 1.4715 -0.2053 -175.3371 178.2002 3.0683 -0.5365 179.405 -179.8229 0.1185 0.3327 179.5987 -179.6087 -0.3427 -0.0621 -179.1464 -179.349 1.5668 -0.0093 175.1019 179.1178 -5.771 71.8766 -178.6373 -36.156 -103.1222 6.364 148.8452 75.6566 -105.8269 40.4195 -81.0106 160.3245 -179.6341 1.8939 -0.0293 -178.5013 -0.2578 179.8467 -179.8647 0.2397 179.3132 -0.1753 -2.194 178.3175 0.8607 -179.2602 -179.6477 0.2313 0.7271 179.7458 -179.1518 -0.1331 -1.0307 178.8648 179.9503 -0.1543 146.5216 -37.2855 -104.5104 71.6825 3.5135 179.7064 -146.4216 34.865 105.5698 -73.1435 -2.9774 178.3093 0.4123 -179.7234 -179.424 0.4403 0.8655 -179.7057 -179.2986 0.1301 1.1307 179.9239 -179.0167 -0.2235 -2.1979 -178.6145 177.1822 0.7655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.94981 0.00285 0.00467 0.00711 0.00921 0.01184 0.01349 0.01455 0.01545 0.01583 0.01665 0.01692 0.01792 0.01870 0.01955 0.02124 0.02158 0.02213 0.02349 0.02357 0.02455 0.02486 0.02616 0.02626 0.02791 0.02872 0.02936 0.02958 0.03035 0.03495 0.04655 0.04926 0.05292 0.07739 0.09615 0.09795 0.10634 0.10849 0.10884 0.10960 0.11122 0.11502 0.11581 0.11775 0.12012 0.12156 0.12312 0.12410 0.12848 0.13204 0.13448 0.14986 0.15873 0.18401 0.18880 0.19408 0.19708 0.20185 0.20343 0.22532 0.23110 0.23415 0.27483 0.28610 0.28661 0.29504 0.31920 0.33109 0.35381 0.35491 0.35712 0.35752 0.35938 0.36064 0.36068 0.36134 0.36439 0.36888 0.37037 0.37188 0.38107 0.38922 0.41848 0.42769 0.44250 0.44912 0.46158 0.48300 0.49070 0.49719 0.52220 0.54453 0.54938 0.61879 0.87782 0.90136 R13 R14 R12 R10 R2 1 -0.76905 0.35485 -0.26809 0.20210 0.20076 A25 A19 R6 A23 A26 Angle between quadratic step and forces= 79.89 degrees. 1 2 0.00035341 0.00000006 0.00000003 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 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 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 2.60199 2.56861 2.05663 2.64416 2.06017 2.62886 2.06135 2.61395 2.05916 2.56178 2.05298 2.90616 4.63469 4.89730 2.62386 2.64323 2.06824 2.62294 2.64123 2.06767 2.63792 2.06673 2.63774 2.06440 2.06624 2.97289 2.97690 2.29959 2.81223 2.80675 2.06873 2.53943 2.06844 2.54268 2.07143 2.07255 2.13196 2.12410 2.02678 2.08775 2.07659 2.11878 2.06297 2.10924 2.11097 2.08610 2.12330 2.07372 2.13340 2.11824 2.03144 2.06415 2.10438 2.11146 1.47531 2.07977 2.10644 2.09696 2.09350 2.06910 2.12029 2.07903 2.10717 2.09696 2.09728 2.09146 2.09444 2.09379 2.09495 2.09431 2.09555 2.09305 2.09458 1.75975 2.05249 2.03253 1.77557 1.76046 2.00745 2.10804 2.11255 2.06259 1.99007 2.15027 2.14284 1.99225 2.14808 2.14281 2.09950 2.14369 2.03821 2.09694 2.14859 2.03745 0.00846 3.13790 -3.10376 0.02568 -0.00358 -3.06021 3.11018 0.05355 -0.00936 3.13121 -3.13850 0.00207 0.00581 3.13459 -3.13476 -0.00598 -0.00108 -3.12669 -3.13023 0.02735 -0.00016 3.05611 3.12619 -0.10072 1.25448 -3.11781 -0.63104 -1.79982 0.11107 2.59784 1.32046 -1.84703 0.70545 -1.41390 2.79819 -3.13521 0.03305 -0.00051 -3.11544 -0.00450 3.13892 -3.13923 0.00418 3.12961 -0.00306 -0.03829 3.11223 0.01502 -3.12868 -3.13544 0.00404 0.01269 3.13716 -3.12679 -0.00232 -0.01799 3.12178 3.14072 -0.00269 2.55729 -0.65075 -1.82405 1.25110 0.06132 3.13647 -2.55554 0.60851 1.84254 -1.27659 -0.05196 3.11208 0.00720 -3.13676 -3.13154 0.00769 0.01511 -3.13646 -3.12935 0.00227 0.01973 3.14026 -3.12443 -0.00390 -0.03836 -3.11741 3.09241 0.01336 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00016 -0.00010 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 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00009 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00005 0.00000 0.00011 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00003 -0.00008 -0.00004 0.00001 -0.00000 0.00002 0.00001 0.00004 0.00005 -0.00000 0.00001 0.00006 -0.00002 0.00004 -0.00003 -0.00013 -0.00015 -0.00005 -0.00008 0.00009 0.00011 0.00012 0.00013 0.00022 0.00035 0.00024 0.00021 0.00034 0.00023 -0.00023 -0.00024 -0.00004 -0.00004 -0.00005 0.00003 0.00004 0.00005 0.00006 -0.00007 -0.00005 -0.00009 -0.00007 0.00004 0.00009 0.00004 0.00008 -0.00007 -0.00003 -0.00012 -0.00008 0.00004 0.00004 0.00000 -0.00000 0.00003 0.00001 0.00003 0.00001 -0.00046 -0.00038 -0.00037 -0.00030 -0.00036 -0.00028 0.00046 0.00047 0.00044 0.00045 0.00034 0.00035 -0.00020 -0.00018 -0.00025 -0.00024 0.00015 0.00017 0.00021 0.00022 -0.00005 -0.00006 -0.00003 -0.00004 0.00008 0.00002 0.00010 0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00016 -0.00010 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 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00009 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00005 0.00000 0.00011 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00003 -0.00008 -0.00004 0.00001 -0.00000 0.00002 0.00001 0.00004 0.00005 -0.00000 0.00001 0.00006 -0.00002 0.00004 -0.00003 -0.00013 -0.00015 -0.00005 -0.00008 0.00009 0.00011 0.00012 0.00013 0.00022 0.00035 0.00024 0.00021 0.00034 0.00023 -0.00023 -0.00024 -0.00004 -0.00004 -0.00005 0.00003 0.00004 0.00005 0.00006 -0.00007 -0.00005 -0.00009 -0.00007 0.00004 0.00009 0.00004 0.00008 -0.00007 -0.00003 -0.00012 -0.00008 0.00004 0.00004 0.00000 -0.00000 0.00003 0.00001 0.00003 0.00001 -0.00046 -0.00038 -0.00037 -0.00030 -0.00036 -0.00028 0.00046 0.00047 0.00044 0.00045 0.00034 0.00035 -0.00020 -0.00018 -0.00025 -0.00024 0.00015 0.00017 0.00021 0.00022 -0.00005 -0.00006 -0.00003 -0.00004 0.00008 0.00002 0.00010 0.00003 2.60199 2.56863 2.05663 2.64417 2.06017 2.62886 2.06135 2.61395 2.05916 2.56179 2.05298 2.90614 4.63453 4.89721 2.62386 2.64323 2.06824 2.62294 2.64123 2.06767 2.63792 2.06673 2.63774 2.06440 2.06624 2.97286 2.97689 2.29959 2.81222 2.80676 2.06873 2.53942 2.06844 2.54267 2.07144 2.07256 2.13196 2.12409 2.02679 2.08776 2.07658 2.11878 2.06297 2.10924 2.11098 2.08610 2.12330 2.07372 2.13341 2.11823 2.03144 2.06414 2.10441 2.11144 1.47540 2.07977 2.10645 2.09695 2.09347 2.06912 2.12029 2.07902 2.10717 2.09696 2.09728 2.09146 2.09445 2.09379 2.09496 2.09431 2.09555 2.09305 2.09458 1.75978 2.05244 2.03253 1.77568 1.76043 2.00743 2.10805 2.11255 2.06259 1.99008 2.15027 2.14284 1.99225 2.14808 2.14282 2.09952 2.14367 2.03820 2.09696 2.14858 2.03744 0.00839 3.13787 -3.10384 0.02564 -0.00357 -3.06021 3.11020 0.05356 -0.00932 3.13126 -3.13850 0.00208 0.00586 3.13457 -3.13472 -0.00602 -0.00121 -3.12684 -3.13028 0.02727 -0.00007 3.05621 3.12631 -0.10059 1.25471 -3.11746 -0.63080 -1.79961 0.11141 2.59807 1.32022 -1.84727 0.70541 -1.41394 2.79815 -3.13518 0.03309 -0.00046 -3.11538 -0.00457 3.13887 -3.13932 0.00412 3.12965 -0.00297 -0.03826 3.11231 0.01495 -3.12872 -3.13556 0.00396 0.01273 3.13719 -3.12679 -0.00232 -0.01796 3.12179 3.14076 -0.00268 2.55683 -0.65114 -1.82442 1.25079 0.06097 3.13618 -2.55508 0.60898 1.84299 -1.27615 -0.05162 3.11243 0.00699 -3.13695 -3.13179 0.00745 0.01526 -3.13629 -3.12914 0.00249 0.01968 3.14020 -3.12447 -0.00394 -0.03828 -3.11739 3.09251 0.01339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001794 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.225033e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 23 23 25 25 25 27 27 29 29 31 33 2 6 24 3 8 4 7 5 9 6 10 23 13 23 13 17 18 14 15 19 16 20 17 21 22 31 33 26 27 29 28 33 30 31 32 34 1.3769 1.3593 1.0883 1.3992 1.0902 1.3911 1.0908 1.3832 1.0897 1.3556 1.0864 1.5379 2.4526 2.5915 1.3885 1.3987 1.0945 1.388 1.3977 1.0942 1.3959 1.0937 1.3958 1.0924 1.0934 1.5732 1.5753 1.2169 1.4882 1.4853 1.0947 1.3438 1.0946 1.3455 1.0962 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 11 11 31 26 26 27 25 25 28 25 25 30 23 23 29 23 23 27 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 23 23 23 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 6 24 24 3 8 8 4 7 7 5 9 9 6 10 10 5 23 23 23 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 11 31 33 31 33 33 27 29 29 28 33 33 30 31 31 29 32 32 27 34 34 122.1523 121.7017 116.1262 119.6192 118.9797 121.3974 118.1998 120.8503 120.9499 119.5246 121.6561 118.8153 122.235 121.3663 116.3928 118.267 120.5722 120.9778 84.5288 119.1621 120.6898 120.1468 119.9484 118.5509 121.4835 119.1195 120.7317 120.1469 120.1654 119.8317 120.0028 119.9655 120.032 119.9952 120.066 119.9231 120.0107 100.8262 117.5991 116.4551 101.7324 100.8671 115.0182 120.7817 121.0403 118.1778 114.0229 123.2016 122.7754 114.1474 123.0759 122.7742 120.2923 122.8241 116.7808 120.1456 123.1052 116.7375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 24 24 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 23 23 13 13 13 17 17 18 18 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 6 6 11 11 33 33 6 6 11 11 31 31 26 26 29 29 26 26 27 27 25 25 28 28 25 25 30 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 23 23 23 23 23 23 13 13 23 23 23 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 31 31 31 31 31 31 33 33 33 33 33 33 27 27 27 27 29 29 29 29 33 33 33 33 31 31 31 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 6 10 1 23 1 23 11 31 33 11 31 33 12 14 6 31 33 11 14 11 14 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 29 32 29 32 29 32 27 34 27 34 27 34 28 33 28 33 30 31 30 31 23 34 23 34 23 32 23 0.4849 179.7887 -177.8323 1.4715 -0.2053 -175.3371 178.2002 3.0683 -0.5365 179.405 -179.8229 0.1185 0.3327 179.5987 -179.6087 -0.3427 -0.0621 -179.1464 -179.349 1.5668 -0.0093 175.1019 179.1178 -5.771 71.8766 -178.6373 -36.156 -103.1222 6.364 148.8452 75.6566 -105.8269 40.4195 -81.0106 160.3245 -179.6341 1.8939 -0.0293 -178.5013 -0.2578 179.8467 -179.8647 0.2397 179.3132 -0.1753 -2.194 178.3175 0.8607 -179.2602 -179.6477 0.2313 0.7271 179.7458 -179.1518 -0.1331 -1.0307 178.8648 179.9503 -0.1543 146.5216 -37.2855 -104.5104 71.6825 3.5135 179.7064 -146.4216 34.865 105.5698 -73.1435 -2.9774 178.3093 0.4123 -179.7234 -179.424 0.4403 0.8655 -179.7057 -179.2986 0.1301 1.1307 179.9239 -179.0167 -0.2235 -2.1979 -178.6145 177.1822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 383 A 362 A 362 640 383 78 77 1694.8844737540 34 34 34 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 -0.0320654928 0.000000 1.376915 0.000000 2.399612 1.399229 0.000000 2.737298 2.394310 1.391131 0.000000 2.330365 2.734160 2.396906 1.383243 0.000000 1.359252 2.394882 2.792605 2.398232 1.355635 0.000000 3.393599 2.170968 1.090821 2.164711 3.393028 3.883412 0.000000 2.130490 1.090195 2.176184 3.396929 3.823554 3.367149 2.526565 0.000000 3.825957 3.399258 2.171108 1.089661 2.133938 3.367612 2.524021 4.326557 0.000000 3.297222 3.819738 3.392724 2.158234 1.086389 2.080222 4.308346 4.908543 2.474202 0.000000 3.656786 4.722096 5.351264 5.062197 4.072442 3.252433 6.315995 5.329692 5.860449 4.273070 0.000000 4.554562 5.013613 4.701692 3.831436 3.250408 3.691988 5.443061 5.920750 4.013872 3.001619 3.367945 0.000000 3.643393 4.131439 4.132029 3.632985 3.083541 3.103423 4.917821 4.913527 4.135559 3.269019 2.452573 1.388485 0.000000 3.615693 3.663648 3.603541 3.495454 3.452491 3.530568 4.169815 4.261180 3.994156 3.947835 3.345988 2.422276 1.388000 0.000000 4.489324 4.188885 3.675832 3.506343 3.882748 4.370772 3.940456 4.774922 3.646407 4.300249 4.678927 2.793919 2.401700 1.397679 0.000000 5.243838 5.042275 4.277514 3.679469 3.995070 4.794443 4.546615 5.789503 3.467735 4.080673 5.227110 2.420974 2.774641 2.421349 1.395929 0.000000 5.278116 5.411791 4.760587 3.846902 3.710838 4.507147 5.271841 6.302006 3.674295 3.460457 4.696011 1.398738 2.403557 2.795490 2.417316 1.395832 0.000000 5.026264 5.692280 5.456165 4.462237 3.618125 3.971776 6.280998 6.644437 4.638361 3.096412 3.385239 1.094465 2.162631 3.413749 3.888371 3.413503 2.166099 0.000000 3.408150 3.398291 3.679180 3.942515 3.940072 3.703838 4.202198 3.749417 4.609821 4.617887 3.347165 3.413796 2.162382 1.094162 2.164894 3.413341 3.889606 4.316736 0.000000 4.919571 4.342714 3.799401 3.955845 4.596207 5.052254 3.781408 4.720748 4.060272 5.146641 5.501506 3.887574 3.394211 2.161116 1.093666 2.161373 3.408699 4.982017 2.491240 0.000000 6.107620 5.737347 4.793871 4.228067 4.765237 5.696658 4.846553 6.435147 3.772276 4.817520 6.319516 3.411041 3.867069 3.411228 2.160661 1.092431 2.160181 4.315606 4.315110 2.489554 0.000000 6.162037 6.311126 5.548895 4.488409 4.338644 5.264015 6.017483 7.244812 4.108750 3.858663 5.527101 2.162830 3.396252 3.888841 3.408495 2.161154 1.093405 2.493833 4.982918 4.311691 2.488850 0.000000 2.517742 3.801332 4.327778 3.808529 2.519704 1.537872 5.418160 4.647067 4.652198 2.655141 2.591541 3.868696 3.393990 4.252936 5.295325 5.607894 4.997063 3.758614 4.439532 6.118127 6.595842 5.654760 0.000000 1.088322 2.157610 3.399930 3.824446 3.296269 2.082026 4.313699 2.477296 4.912281 4.156767 3.501194 5.184753 4.137738 4.165413 5.220338 6.077334 6.067377 5.569627 3.749531 5.627789 6.995749 6.982132 2.644261 0.000000 5.236552 6.545491 7.078461 6.422550 5.077697 4.350779 8.156768 7.305025 7.099137 4.763274 4.528108 6.064010 5.944016 7.039783 8.078437 8.168333 7.249741 5.468193 7.260643 8.982886 9.126233 7.619784 2.952259 5.064704 0.000000 6.418892 7.723767 8.256720 7.577332 6.238334 5.554651 9.327810 8.459378 8.210574 5.853480 5.583959 7.127970 7.083577 8.219701 9.255128 9.291576 8.306577 6.438016 8.446344 10.177450 10.235982 8.596259 4.169073 6.197677 1.216893 0.000000 4.356824 5.694710 6.470847 6.095008 4.847353 3.811549 7.536442 6.301225 6.939735 4.860172 4.112931 6.199601 5.753927 6.645756 7.784616 8.120363 7.412240 5.834481 6.654717 8.576459 9.114416 7.968003 2.532516 3.952117 1.488166 2.355637 0.000000 5.079858 6.384606 7.274880 7.019547 5.830848 4.733063 8.312265 6.862461 7.898959 5.906293 4.920590 7.252702 6.733010 7.562657 8.741852 9.149863 8.479660 6.896592 7.468715 9.488124 10.150693 9.055424 3.556668 4.512090 2.177042 2.557014 1.094727 0.000000 4.982316 6.197463 6.474716 5.597768 4.226838 3.825710 7.538460 7.100974 6.128914 3.677113 4.121586 4.880106 5.023005 6.217270 7.115523 7.014974 5.989203 4.194826 6.638128 8.087282 7.928538 6.252905 2.533927 5.091194 1.485270 2.356016 2.551105 3.503750 0.000000 5.980221 7.139556 7.284272 6.279210 4.944369 4.753973 8.319330 8.085187 6.664937 4.210019 4.920159 5.255413 5.640853 6.906993 7.704304 7.426866 6.273528 4.412772 7.435902 8.721040 8.280070 6.356544 3.556833 6.155624 2.175832 2.560945 3.505126 4.344383 1.094572 0.000000 3.914798 5.055275 5.250125 4.355325 2.976866 2.661136 6.309166 6.010838 4.915759 2.481181 3.293785 3.698346 3.785144 4.929802 5.792050 5.732691 4.794465 3.190059 5.397348 6.752792 6.661366 5.175181 1.573183 4.199955 2.489538 3.579834 2.928124 4.015502 1.345527 2.145471 0.000000 4.334282 5.287428 5.216030 4.127722 2.848669 3.000288 6.209492 6.313416 4.479858 2.061761 3.616239 2.993649 3.453312 4.652286 5.317215 5.025887 3.956326 2.382657 5.319107 6.332793 5.892701 4.196476 2.354991 4.816697 3.458946 4.438322 4.023203 5.108482 2.083536 2.432686 1.096155 0.000000 3.046998 4.403328 5.252057 5.009013 3.843693 2.646730 6.313510 5.003170 5.939300 4.088787 3.276739 5.374760 4.744906 5.480491 6.628402 7.091893 6.545611 5.222958 5.417740 7.355442 8.089453 7.223709 1.575306 2.635008 2.492108 3.579468 1.343810 2.144064 2.931222 4.018626 2.655678 3.680384 0.000000 2.860400 4.135542 5.210716 5.259623 4.290253 2.973279 6.207937 4.513598 6.277366 4.762601 3.613373 5.975790 5.137441 5.640140 6.823935 7.474343 7.107344 5.978597 5.368821 7.422407 8.466076 7.884205 2.360449 2.115386 3.461667 4.436699 2.082026 2.430588 4.026980 5.112191 3.682128 4.650314 1.096748 0.000000 C16H14BINO(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 0 359.8927699999998 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,25,23,6,26;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s1;;s25;s25;s27;s25;s29;s23s29;s31;s23s27;s33;/rC:.4443,1.877,-1.4588;1.6353,2.5201,-1.7113;2.503,2.8095,-.6525;2.1179,2.4412,.6325;.9067,1.8011,.824;.0692,1.516,-.2032;3.4559,3.3096,-.8309;1.8861,2.7828,-2.7392;2.7528,2.6334,1.497;.5702,1.5125,1.8158;-.5054,-1.6093,-.8965;1.7308,-1.2469,1.5958;1.6284,-1.1344,.2157;2.721,-.7864,-.5663;3.939,-.4992,.0561;4.0534,-.5807,1.445;2.9535,-.9647,2.2138;.8669,-1.5459,2.1975;2.6332,-.7279,-1.6554;4.8043,-.2118,-.5479;5.0076,-.3598,1.9289;3.0474,-1.0468,3.3;-1.2174,.7054,.0262;-.2397,1.6044,-2.2603;-4.0181,.5711,.9501;-5.1742,.5011,1.3237;-3.6923,.9522,-.451;-4.5697,1.1588,-1.0722;-2.8947,.283,1.878;-3.2091,-.002,2.887;-1.6023,.3535,1.5104;-.8573,.0968,2.2725;-2.4346,1.0392,-.9164;-2.3164,1.3282,-1.9678; 0.3896432 0.2059183 0.1803189 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= 381 381 381 381 381 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1069.85112196469 -1069.85112196 1 0.7740 8.773030759252e+02 -5.810310234108e+03 2.168303627957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572561198 LenY= 1572414068 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. 0.7740 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.41D-14 1.00D-09 XBig12= 4.37D+02 1.63D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.41D-14 1.00D-09 XBig12= 4.71D+01 1.86D+00. 102 vectors produced by pass 2 Test12= 4.41D-14 1.00D-09 XBig12= 2.74D+00 2.52D-01. 102 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 7.24D-02 4.89D-02. 102 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 1.31D-03 8.26D-03. 102 vectors produced by pass 5 Test12= 4.41D-14 1.00D-09 XBig12= 1.71D-05 6.92D-04. 102 vectors produced by pass 6 Test12= 4.41D-14 1.00D-09 XBig12= 1.77D-07 3.81D-05. 81 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 1.50D-09 3.88D-06. 34 vectors produced by pass 8 Test12= 4.41D-14 1.00D-09 XBig12= 1.38D-11 3.50D-07. 3 vectors produced by pass 9 Test12= 4.41D-14 1.00D-09 XBig12= 1.15D-13 2.12D-08. 3 vectors produced by pass 10 Test12= 4.41D-14 1.00D-09 XBig12= 1.05D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.90D-14 Solved reduced A of dimension 835 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 445.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.046 -2.094 780.864 -11.844 -32.289 205.477 357.914 38.134 264.631 -15.214 1.434 267.156 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 C C C C C N H H H H I C C C C C C H H H H H B H C O C H C 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 11 1 13 17 13 1 13 1 13 1 13 1 0.01645 -0.01383 0.02301 -0.01490 0.01884 -0.01376 -0.00192 0.00056 0.00067 -0.00149 0.00006 -0.00432 0.42889 -0.00954 0.02609 -0.00443 0.02292 0.00408 0.00396 0.00066 0.00030 0.00104 0.03523 -0.00141 -0.00404 0.00869 0.00046 -0.00015 0.00842 -0.00067 -0.00997 0.00037 -0.00321 0.00003 18.49155 -15.54861 25.86272 -16.74877 21.17694 -4.44538 -8.59243 2.49655 3.00117 -6.65855 0.05825 -4.85990 482.14892 -10.72810 29.33123 -4.97670 25.76465 18.23598 17.72186 2.96740 1.33913 4.63456 50.52763 -6.31264 -4.54252 -5.26784 0.51894 -0.65147 9.46663 -2.97316 -11.21333 1.66333 -3.60479 0.13539 6.59825 -5.54813 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0.000 0.000 1.377 0.889 2.981 43.650 0.889 2.981 34.362 173.946 61.091 63.060 1 0.593 1.985 6.157 2 0.594 1.982 5.478 3 0.594 1.981 5.305 4 0.597 1.972 4.377 5 0.601 1.959 3.762 6 0.605 1.945 3.359 7 0.608 1.937 3.185 8 0.611 1.927 2.999 9 0.615 1.913 2.804 10 0.617 1.908 2.731 11 0.626 1.877 2.415 12 0.629 1.866 2.324 13 0.651 1.799 1.897 14 0.682 1.704 1.511 15 0.727 1.575 1.166 16 0.737 1.548 1.109 17 0.760 1.486 0.990 18 0.773 1.452 0.932 19 0.776 1.443 0.917 20 0.801 1.380 0.823 21 0.815 1.345 0.774 22 0.831 1.307 0.726 23 0.898 1.154 0.558 24 0.906 1.138 0.543 25 0.924 1.101 0.509 0.778910e-98 -98.108513 -225.903199 0.348358e+23 22.542025 51.904932 0.849059e+07 6.928938 15.954469 0.200000e+01 0.301030 0.693147 0.284309e+09 8.453791 19.465574 0.721550e+07 6.858266 15.791742 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7757 4.9200 -1.3153 9.2951 -155.3786 -135.0170 -125.5557 11.8944 8.6268 -6.2191 -16.7281 3.6334 13.0947 11.8944 8.6268 -6.2191 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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)|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) 0 2-A -1069.851122 0.774 0. 0.750416 1.189E-9 8.553E-6 0.2623022 0.2800329 -1069.5710891 -1069.5701449 -1069.6378276 -10.9608615,2.4735129,8.4873486,9.0132648,7.3849395,-5.8457898 C01 [X(C16H14B1I1N1O1)] 3.1633271 1.7815309 -0.4391845 -0.1011204 -3.4936823 -0.0097722 -0.1863893 -3.1009321 -0.0390241 0.3537159 6.2662147 0.2695408 0.1751687 3.2063865 -0.0938488 0.1136047 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0.0177394 -0.0067606 -0.0786202 351.80068|25.8570428|780.6481245|-15.0812889|17.4598153|204.9378373 -0.000009251 -0.000004708 0.000014259 0.000005010 0.000001313 -0.000000963 -0.000009302 -0.000005389 0.000002630 0.000005381 0.000016816 -0.000001249 -0.000017269 -0.000006788 -0.000013122 0.000032678 0.000020373 -0.000005040 -0.000000463 0.000000097 -0.000002012 -0.000001202 -0.000001203 -0.000001191 0.000000463 0.000000636 -0.000001538 0.000000956 -0.000006138 0.000000813 -0.000038234 0.000012445 -0.000008398 0.000005322 0.000006918 0.000000826 0.000023940 0.000002453 0.000007309 0.000006084 -0.000006736 0.000006202 0.000001930 -0.000004229 -0.000002847 0.000002895 0.000002295 -0.000002354 -0.000002296 0.000003296 0.000003106 0.000000753 -0.000001973 0.000001603 -0.000000692 0.000000982 -0.000001942 0.000001404 0.000000225 -0.000001154 0.000001137 0.000001021 -0.000000739 0.000002020 0.000001870 0.000000830 -0.000018718 -0.000034814 -0.000002791 -0.000001312 -0.000001529 -0.000000293 0.000000018 0.000000769 0.000000409 0.000001492 0.000000057 0.000001983 0.000006602 0.000001474 -0.000001058 -0.000000479 -0.000002397 0.000001085 0.000006694 0.000002045 0.000000336 0.000001209 -0.000000136 0.000000970 -0.000005011 0.000008351 -0.000005546 0.000003610 -0.000002947 0.000000650 -0.000004386 -0.000001807 0.000011105 -0.000000983 -0.000002642 -0.000001877 359.8927699999998 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,25,23,6,26;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s1;;s25;s25;s27;s25;s29;s23s29;s31;s23s27;s33;/rC:.5835,1.9825,-1.3498;1.8069,2.5706,-1.581;2.7154,2.7143,-.5266;2.3373,2.2614,.7333;1.0927,1.6828,.9045;.2153,1.5388,-.1189;3.6938,3.1685,-.6892;2.0501,2.9047,-2.5898;3.0029,2.3394,1.5925;.7614,1.3313,1.8776;-.5726,-1.4742,-1.0564;1.7389,-1.465,1.3931;1.612,-1.2285,.0308;2.7063,-.8823,-.7498;3.9541,-.7249,-.1401;4.0951,-.9322,1.2331;2.9909,-1.3125,1.9977;.8718,-1.761,1.9918;2.5973,-.7253,-1.8271;4.8217,-.4404,-.7422;5.0722,-.8126,1.7066;3.1044,-1.4932,3.0701;-1.1146,.792,.0778;-.1347,1.8223,-2.1516;-3.8962,.7511,1.0662;-5.0454,.7204,1.4652;-3.5791,1.2303,-.3065;-4.4557,1.543,-.883;-2.7723,.316,1.9343;-3.0808,-.0347,2.9242;-1.4868,.3383,1.5375;-.7423,-.0281,2.2538;-2.3296,1.2796,-.7984;-2.2175,1.6499,-1.8246; Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C16H14BINO)] 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 0 359.8927699999998 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,25,23,6,26;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s1;;s25;s25;s27;s25;s29;s23s29;s31;s23s27;s33;/rC:.5835,1.9825,-1.3498;1.8069,2.5706,-1.581;2.7154,2.7143,-.5266;2.3373,2.2614,.7333;1.0927,1.6828,.9045;.2153,1.5388,-.1189;3.6938,3.1685,-.6892;2.0501,2.9047,-2.5898;3.0029,2.3394,1.5925;.7614,1.3313,1.8776;-.5726,-1.4742,-1.0564;1.7389,-1.465,1.3931;1.612,-1.2285,.0308;2.7063,-.8823,-.7498;3.9541,-.7249,-.1401;4.0951,-.9322,1.2331;2.9909,-1.3125,1.9977;.8718,-1.761,1.9918;2.5973,-.7253,-1.8271;4.8217,-.4404,-.7422;5.0722,-.8126,1.7066;3.1044,-1.4932,3.0701;-1.1146,.792,.0778;-.1347,1.8223,-2.1516;-3.8962,.7511,1.0662;-5.0454,.7204,1.4652;-3.5791,1.2303,-.3065;-4.4557,1.543,-.883;-2.7723,.316,1.9343;-3.0808,-.0347,2.9242;-1.4868,.3383,1.5375;-.7423,-.0281,2.2538;-2.3296,1.2796,-.7984;-2.2175,1.6499,-1.8246; chk=16_TS_PhI.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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 11 1 12 16 12 1 12 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 11.0093053 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 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 3 1 0 0 0 1 0 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 2.7500000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "16_TS_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 953 A 835 A 835 1316 953 78 77 1694.8844737540 34 34 34 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 -0.0320654928 0.000000 1.376915 0.000000 2.399612 1.399229 0.000000 2.737298 2.394310 1.391131 0.000000 2.330365 2.734160 2.396906 1.383243 0.000000 1.359252 2.394882 2.792605 2.398232 1.355635 0.000000 3.393599 2.170968 1.090821 2.164711 3.393028 3.883412 0.000000 2.130490 1.090195 2.176184 3.396929 3.823554 3.367149 2.526565 0.000000 3.825957 3.399258 2.171108 1.089661 2.133938 3.367612 2.524021 4.326557 0.000000 3.297222 3.819738 3.392724 2.158234 1.086389 2.080222 4.308346 4.908543 2.474202 0.000000 3.656786 4.722096 5.351264 5.062197 4.072442 3.252433 6.315995 5.329692 5.860449 4.273070 0.000000 4.554562 5.013613 4.701692 3.831436 3.250408 3.691988 5.443061 5.920750 4.013872 3.001619 3.367945 0.000000 3.643393 4.131439 4.132029 3.632985 3.083541 3.103423 4.917821 4.913527 4.135559 3.269019 2.452573 1.388485 0.000000 3.615693 3.663648 3.603541 3.495454 3.452491 3.530568 4.169815 4.261180 3.994156 3.947835 3.345988 2.422276 1.388000 0.000000 4.489324 4.188885 3.675832 3.506343 3.882748 4.370772 3.940456 4.774922 3.646407 4.300249 4.678927 2.793919 2.401700 1.397679 0.000000 5.243838 5.042275 4.277514 3.679469 3.995070 4.794443 4.546615 5.789503 3.467735 4.080673 5.227110 2.420974 2.774641 2.421349 1.395929 0.000000 5.278116 5.411791 4.760587 3.846902 3.710838 4.507147 5.271841 6.302006 3.674295 3.460457 4.696011 1.398738 2.403557 2.795490 2.417316 1.395832 0.000000 5.026264 5.692280 5.456165 4.462237 3.618125 3.971776 6.280998 6.644437 4.638361 3.096412 3.385239 1.094465 2.162631 3.413749 3.888371 3.413503 2.166099 0.000000 3.408150 3.398291 3.679180 3.942515 3.940072 3.703838 4.202198 3.749417 4.609821 4.617887 3.347165 3.413796 2.162382 1.094162 2.164894 3.413341 3.889606 4.316736 0.000000 4.919571 4.342714 3.799401 3.955845 4.596207 5.052254 3.781408 4.720748 4.060272 5.146641 5.501506 3.887574 3.394211 2.161116 1.093666 2.161373 3.408699 4.982017 2.491240 0.000000 6.107620 5.737347 4.793871 4.228067 4.765237 5.696658 4.846553 6.435147 3.772276 4.817520 6.319516 3.411041 3.867069 3.411228 2.160661 1.092431 2.160181 4.315606 4.315110 2.489554 0.000000 6.162037 6.311126 5.548895 4.488409 4.338644 5.264015 6.017483 7.244812 4.108750 3.858663 5.527101 2.162830 3.396252 3.888841 3.408495 2.161154 1.093405 2.493833 4.982918 4.311691 2.488850 0.000000 2.517742 3.801332 4.327778 3.808529 2.519704 1.537872 5.418160 4.647067 4.652198 2.655141 2.591541 3.868696 3.393990 4.252936 5.295325 5.607894 4.997063 3.758614 4.439532 6.118127 6.595842 5.654760 0.000000 1.088322 2.157610 3.399930 3.824446 3.296269 2.082026 4.313699 2.477296 4.912281 4.156767 3.501194 5.184753 4.137738 4.165413 5.220338 6.077334 6.067377 5.569627 3.749531 5.627789 6.995749 6.982132 2.644261 0.000000 5.236552 6.545491 7.078461 6.422550 5.077697 4.350779 8.156768 7.305025 7.099137 4.763274 4.528108 6.064010 5.944016 7.039783 8.078437 8.168333 7.249741 5.468193 7.260643 8.982886 9.126233 7.619784 2.952259 5.064704 0.000000 6.418892 7.723767 8.256720 7.577332 6.238334 5.554651 9.327810 8.459378 8.210574 5.853480 5.583959 7.127970 7.083577 8.219701 9.255128 9.291576 8.306577 6.438016 8.446344 10.177450 10.235982 8.596259 4.169073 6.197677 1.216893 0.000000 4.356824 5.694710 6.470847 6.095008 4.847353 3.811549 7.536442 6.301225 6.939735 4.860172 4.112931 6.199601 5.753927 6.645756 7.784616 8.120363 7.412240 5.834481 6.654717 8.576459 9.114416 7.968003 2.532516 3.952117 1.488166 2.355637 0.000000 5.079858 6.384606 7.274880 7.019547 5.830848 4.733063 8.312265 6.862461 7.898959 5.906293 4.920590 7.252702 6.733010 7.562657 8.741852 9.149863 8.479660 6.896592 7.468715 9.488124 10.150693 9.055424 3.556668 4.512090 2.177042 2.557014 1.094727 0.000000 4.982316 6.197463 6.474716 5.597768 4.226838 3.825710 7.538460 7.100974 6.128914 3.677113 4.121586 4.880106 5.023005 6.217270 7.115523 7.014974 5.989203 4.194826 6.638128 8.087282 7.928538 6.252905 2.533927 5.091194 1.485270 2.356016 2.551105 3.503750 0.000000 5.980221 7.139556 7.284272 6.279210 4.944369 4.753973 8.319330 8.085187 6.664937 4.210019 4.920159 5.255413 5.640853 6.906993 7.704304 7.426866 6.273528 4.412772 7.435902 8.721040 8.280070 6.356544 3.556833 6.155624 2.175832 2.560945 3.505126 4.344383 1.094572 0.000000 3.914798 5.055275 5.250125 4.355325 2.976866 2.661136 6.309166 6.010838 4.915759 2.481181 3.293785 3.698346 3.785144 4.929802 5.792050 5.732691 4.794465 3.190059 5.397348 6.752792 6.661366 5.175181 1.573183 4.199955 2.489538 3.579834 2.928124 4.015502 1.345527 2.145471 0.000000 4.334282 5.287428 5.216030 4.127722 2.848669 3.000288 6.209492 6.313416 4.479858 2.061761 3.616239 2.993649 3.453312 4.652286 5.317215 5.025887 3.956326 2.382657 5.319107 6.332793 5.892701 4.196476 2.354991 4.816697 3.458946 4.438322 4.023203 5.108482 2.083536 2.432686 1.096155 0.000000 3.046998 4.403328 5.252057 5.009013 3.843693 2.646730 6.313510 5.003170 5.939300 4.088787 3.276739 5.374760 4.744906 5.480491 6.628402 7.091893 6.545611 5.222958 5.417740 7.355442 8.089453 7.223709 1.575306 2.635008 2.492108 3.579468 1.343810 2.144064 2.931222 4.018626 2.655678 3.680384 0.000000 2.860400 4.135542 5.210716 5.259623 4.290253 2.973279 6.207937 4.513598 6.277366 4.762601 3.613373 5.975790 5.137441 5.640140 6.823935 7.474343 7.107344 5.978597 5.368821 7.422407 8.466076 7.884205 2.360449 2.115386 3.461667 4.436699 2.082026 2.430588 4.026980 5.112191 3.682128 4.650314 1.096748 0.000000 C16H14BINO(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 0 359.8927699999998 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,25,23,6,26;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s1;;s25;s25;s27;s25;s29;s23s29;s31;s23s27;s33;/rC:.4443,1.877,-1.4588;1.6353,2.5201,-1.7113;2.503,2.8095,-.6525;2.1179,2.4412,.6325;.9067,1.8011,.824;.0692,1.516,-.2032;3.4559,3.3096,-.8309;1.8861,2.7828,-2.7392;2.7528,2.6334,1.497;.5702,1.5125,1.8158;-.5054,-1.6093,-.8965;1.7308,-1.2469,1.5958;1.6284,-1.1344,.2157;2.721,-.7864,-.5663;3.939,-.4992,.0561;4.0534,-.5807,1.445;2.9535,-.9647,2.2138;.8669,-1.5459,2.1975;2.6332,-.7279,-1.6554;4.8043,-.2118,-.5479;5.0076,-.3598,1.9289;3.0474,-1.0468,3.3;-1.2174,.7054,.0262;-.2397,1.6044,-2.2603;-4.0181,.5711,.9501;-5.1742,.5011,1.3237;-3.6923,.9522,-.451;-4.5697,1.1588,-1.0722;-2.8947,.283,1.878;-3.2091,-.002,2.887;-1.6023,.3535,1.5104;-.8573,.0968,2.2725;-2.4346,1.0392,-.9164;-2.3164,1.3282,-1.9678; 0.3896432 0.2059183 0.1803189 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= 940 940 940 940 940 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1070.29716717327 -1070.48920625362 -0.192039080350 -1070.68786278640 -0.198656532779 -1070.68818475732 -0.000321970928 -1070.68826675488 -0.000081997555 -1070.68829772334 -0.000030968456 -1070.68830587024 -0.000008146905 -1070.68831473008 -0.000008859842 -1070.68832369040 -0.000008960316 -1070.68833839506 -0.000014704661 -1070.68835801240 -0.000019617346 -1070.68837400064 -0.000015988239 -1070.68839735989 -0.000023359246 -1070.68841262611 -0.000015266225 -1070.68841472681 -0.000002100694 -1070.68841640393 -0.000001677121 -1070.68841655232 -0.000000148388 -1070.68841674368 -0.000000191360 -1070.68841677597 -0.000000032288 -1070.68841678579 -0.000000009828 -1070.68841678748 -0.000000001689 -1070.68841678805 -0.000000000564 -1070.68841678822 -0.000000000173 -1070.68841678827 -0.000000000053 -1070.68841678829 -0.000000000014 -1070.68841678832 -0.000000000028 -1070.68841678833 -0.000000000016 -1070.68841678836 -0.000000000027 -1070.68841678835 0.000000000004 -1070.68841678833 0.000000000020 -1070.68841679 30 0.7694 8.822906464842e+02 -5.816887143089e+03 2.169055671556e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571027282 LenY= 1570118120 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. 0.7694 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 C C C C C N H H H H I C C C C C C H H H H H B H C O C H C 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 11 1 13 17 13 1 13 1 13 1 13 1 0.00348 -0.00437 0.00479 -0.00447 0.00474 -0.00729 -0.00109 0.00032 0.00041 -0.00089 0.00018 -0.00153 0.37186 -0.00525 0.02277 -0.00164 0.02092 0.00456 0.00445 0.00110 0.00032 0.00148 0.01753 -0.00082 -0.00163 0.00173 -0.00001 -0.00004 0.00278 -0.00050 -0.00404 0.00030 -0.00144 -0.00005 3.91521 -4.91760 5.39039 -5.02682 5.33107 -2.35511 -4.87553 1.42205 1.83216 -3.98557 0.15984 -1.72506 418.03719 -5.89661 25.59378 -1.84498 23.52048 20.36979 19.91309 4.93861 1.42749 6.59614 25.14380 -3.65276 -1.83399 -1.04849 -0.00776 -0.18360 3.12485 -2.23876 -4.53764 1.33836 -1.61638 -0.21467 1.39704 -1.75472 1.92342 -1.79369 1.90226 -0.84036 -1.73971 0.50742 0.65376 -1.42215 0.05703 -0.61555 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0.08 -5.685 -5.055 10.74 -2.029 -1.804 3.832 -1.896 -1.686 3.583 3 C 13 -0.5063 0.8537 0.1216 0.3319 0.0628 0.9412 0.7959 0.5169 -0.3151 -0.0316 0.0136 0.0179 -4.236 1.83 2.406 -1.512 0.653 0.859 -1.413 0.61 0.803 4 C 13 -0.3316 -0.2876 0.8985 0.8038 0.4124 0.4287 -0.4939 0.8644 0.0944 -0.0355 -0.0343 0.0699 -4.769 -4.605 9.374 -1.702 -1.643 3.345 -1.591 -1.536 3.127 5 C 13 0.2764 0.9356 0.2197 -0.1997 -0.1678 0.9654 0.9401 -0.3107 0.1404 -0.0234 2.0E-4 0.0232 -0.902 0.008 0.894 -0.322 0.003 0.319 -0.301 0.003 0.298 6 N 14 0.1995 -0.007 0.9799 -0.5642 0.8168 0.1207 0.8012 0.5769 -0.159 -0.0062 3.0E-4 0.0059 -3.314 0.143 3.171 -1.182 0.051 1.131 -1.105 0.048 1.058 7 H 1 -0.4636 0.6139 0.6389 0.595 -0.3187 0.7379 0.6566 0.7222 -0.2176 -0.0017 -1.0E-4 0.0018 -0.901 -0.069 0.971 -0.322 -0.025 0.346 -0.301 -0.023 0.324 8 H 1 0.7109 -0.4866 0.5079 -0.3524 0.3786 0.8559 0.6087 0.7874 -0.0977 -0.002 -3.0E-4 0.0023 -1.073 -0.152 1.225 -0.383 -0.054 0.437 -0.358 -0.051 0.409 9 H 1 0.9601 0.1654 0.2257 -0.0229 0.8503 -0.5258 -0.2789 0.4997 0.8201 -0.0052 0.0012 0.004 -2.792 0.649 2.144 -0.996 0.231 0.765 -0.931 0.216 0.715 10 H 1 0.1239 0.8256 0.5505 -0.3406 -0.4856 0.8051 0.932 -0.2873 0.221 -0.0697 -0.0499 0.1196 -7.49 -5.364 12.854 -2.673 -1.914 4.587 -2.498 -1.789 4.288 11 I 127 -0.1998 0.9481 0.2473 0.969 0.2287 -0.0939 0.1456 -0.2208 0.9644 -0.0589 -0.0078 0.0667 -7.906 -1.045 8.951 -2.821 -0.373 3.194 -2.637 -0.348 2.986 12 C 13 -0.4155 -0.1761 0.8924 -0.2613 0.9628 0.0683 0.8712 0.2048 0.4461 -0.3342 -0.2416 0.5758 -44.85 -32.419 77.269 -16.004 -11.568 27.572 -14.96 -10.814 25.774 13 C 13 -0.1951 0.98 0.0398 0.532 0.0717 0.8437 0.8239 0.1858 -0.5354 -0.06 -0.0047 0.0647 -8.058 -0.628 8.686 -2.875 -0.224 3.099 -2.688 -0.209 2.897 14 C 13 -0.3864 -0.1975 0.9009 -0.4857 0.874 -0.0167 0.7841 0.4441 0.4337 -0.0195 0.0036 0.0159 -2.62 0.481 2.139 -0.935 0.172 0.763 -0.874 0.16 0.713 15 C 13 -0.2636 0.9605 0.0891 -0.407 -0.1945 0.8925 0.8746 0.1989 0.4422 -0.0314 0.0111 0.0204 -4.219 1.486 2.733 -1.505 0.53 0.975 -1.407 0.496 0.912 16 C 13 -0.4599 -0.194 0.8665 -0.4027 0.9153 -0.0087 0.7914 0.353 0.4991 -0.0201 0.0034 0.0167 -2.697 0.457 2.24 -0.962 0.163 0.799 -0.9 0.153 0.747 17 C 13 0.719 -0.6921 -0.0634 0.6881 0.696 0.2052 -0.0979 -0.1912 0.9767 -0.0069 -0.0056 0.0125 -3.675 -3.003 6.678 -1.311 -1.071 2.383 -1.226 -1.002 2.228 18 H 1 -0.573 0.738 -0.3563 0.424 0.6391 0.6417 0.7013 0.2166 -0.6791 -0.0068 -0.0054 0.0122 -3.648 -2.884 6.531 -1.302 -1.029 2.331 -1.217 -0.962 2.179 19 H 1 0.276 0.1157 0.9542 -0.2714 0.9617 -0.0381 0.9221 0.2485 -0.2968 -0.0028 -0.0023 0.0051 -1.509 -1.218 2.727 -0.539 -0.435 0.973 -0.504 -0.406 0.91 20 H 1 -0.1219 0.9767 0.1765 -0.4305 -0.2122 0.8773 0.8943 0.0309 0.4464 -0.0018 7.0E-4 0.0012 -0.97 0.347 0.622 -0.346 0.124 0.222 -0.323 0.116 0.208 21 H 1 0.3949 0.9114 -0.116 0.8564 -0.4109 -0.3128 0.3327 -0.0242 0.9427 -0.0027 -0.0025 0.0052 -1.43 -1.358 2.788 -0.51 -0.485 0.995 -0.477 -0.453 0.93 22 H 1 -0.2548 -0.4832 0.8376 0.9102 0.1727 0.3765 -0.3266 0.8583 0.3958 -0.0291 -0.0237 0.0528 -4.975 -4.063 9.038 -1.775 -1.45 3.225 -1.66 -1.355 3.015 23 B 11 0.7691 -0.0539 -0.6368 0.2292 0.9534 0.1961 0.5966 -0.2968 0.7456 -0.0041 6.0E-4 0.0035 -2.196 0.338 1.858 -0.784 0.121 0.663 -0.733 0.113 0.62 24 H 1 0.0852 0.9921 0.0916 0.2455 -0.11 0.9631 0.9656 -0.0596 -0.2529 -0.004 -2.0E-4 0.0042 -0.533 -0.033 0.566 -0.19 -0.012 0.202 -0.178 -0.011 0.189 25 C 13 0.2583 -0.2544 0.932 0.966 0.0565 -0.2523 0.0115 0.9655 0.2603 -0.0313 -0.0298 0.0611 2.267 2.153 -4.42 0.809 0.768 -1.577 0.756 0.718 -1.474 26 O 17 0.2248 0.9412 0.2524 -0.1234 -0.2294 0.9655 0.9666 -0.2482 0.0645 -0.0059 0.001 0.0049 -0.796 0.138 0.658 -0.284 0.049 0.235 -0.265 0.046 0.219 27 C 13 0.4105 0.8222 0.3945 -0.1766 -0.3527 0.9189 0.8946 -0.4468 4.0E-4 -9.0E-4 -6.0E-4 0.0015 -0.472 -0.342 0.814 -0.168 -0.122 0.291 -0.158 -0.114 0.272 28 H 1 0.7222 -0.2374 0.6497 -0.6851 -0.1157 0.7192 0.0956 0.9645 0.2462 -0.0198 -0.0171 0.0369 -2.65 -2.299 4.949 -0.946 -0.82 1.766 -0.884 -0.767 1.651 29 C 13 0.9322 -0.0527 0.358 0.0344 0.9978 0.0575 -0.3602 -0.0413 0.9319 -0.0026 -7.0E-4 0.0032 -1.367 -0.359 1.725 -0.488 -0.128 0.616 -0.456 -0.12 0.576 30 H 1 -0.0865 0.9212 0.3794 0.3877 -0.3197 0.8646 0.9177 0.2219 -0.3295 -0.0188 0.0061 0.0128 -2.528 0.815 1.714 -0.902 0.291 0.612 -0.843 0.272 0.572 31 C 13 0.8071 0.3157 0.499 -0.1301 0.9194 -0.3712 -0.5759 0.2346 0.7831 -0.003 -0.0016 0.0046 -1.6 -0.872 2.472 -0.571 -0.311 0.882 -0.534 -0.291 0.824 32 H 1 0.5298 0.0608 0.846 0.8 0.2956 -0.5222 -0.2818 0.9534 0.108 -0.0069 -0.0051 0.012 -0.93 -0.685 1.615 -0.332 -0.244 0.576 -0.31 -0.228 0.539 33 C 13 PT22405.400S 2024-07-12T22:35:08.000 -19.22177 -14.54244 -10.38340 -10.38293 -10.35870 -10.35788 -10.34708 -10.34514 -10.29863 -10.29858 -10.29731 -10.29564 -10.29357 -10.29251 -10.28906 -10.28835 -10.28328 -10.28312 -6.93508 -6.87723 -4.95053 -4.94712 -4.94326 -1.98557 -1.98509 -1.98202 -1.97905 -1.97847 -1.12870 -1.12813 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2.05334 2.06413 2.07251 2.07729 2.09060 2.09882 2.10109 2.11120 2.12832 2.13344 2.14655 2.17314 2.19103 2.19959 2.20633 2.21109 2.22639 2.23223 2.26067 2.27478 2.28015 2.29980 2.30667 2.32602 2.33600 2.35085 2.35663 2.37765 2.38762 2.39924 2.40941 2.41512 2.41653 2.42570 2.43902 2.44435 2.45078 2.45841 2.46158 2.46879 2.47836 2.49065 2.49554 2.51252 2.52754 2.53316 2.54668 2.56307 2.58904 2.60307 2.61642 2.64648 2.66710 2.68615 2.69261 2.70153 2.70628 2.71802 2.72575 2.73021 2.73245 2.74642 2.75269 2.75353 2.77607 2.78442 2.78733 2.79554 2.80938 2.81293 2.82961 2.83368 2.83935 2.84231 2.85613 2.85814 2.86725 2.87374 2.88114 2.88873 2.90018 2.90756 2.91376 2.92519 2.92951 2.93423 2.94623 2.95911 2.97376 2.97753 2.98202 2.99501 3.00034 3.00903 3.01449 3.02805 3.03455 3.03801 3.05040 3.05600 3.06466 3.07210 3.07548 3.08027 3.08644 3.08740 3.09845 3.10902 3.11079 3.11288 3.12181 3.12946 3.13360 3.13855 3.14342 3.14649 3.15255 3.15944 3.16242 3.16862 3.17264 3.17731 3.18007 3.18829 3.19348 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2.33845 2.35299 2.35922 2.38008 2.38896 2.40099 2.41106 2.41772 2.41845 2.42765 2.43981 2.44642 2.45307 2.46167 2.46357 2.47061 2.48031 2.49251 2.49706 2.51429 2.52875 2.53447 2.54810 2.56416 2.59002 2.60501 2.62046 2.64763 2.66858 2.68816 2.69605 2.70386 2.70772 2.71888 2.72700 2.73135 2.73360 2.74739 2.75418 2.75485 2.77707 2.78552 2.78794 2.79847 2.81049 2.81342 2.83059 2.83441 2.84016 2.84371 2.85805 2.85866 2.86881 2.87492 2.88208 2.88967 2.90101 2.90827 2.91651 2.92597 2.93232 2.93517 2.94698 2.96033 2.97431 2.98259 2.98323 2.99566 3.00252 3.01065 3.01515 3.03012 3.03507 3.03991 3.05134 3.05688 3.06597 3.07328 3.07601 3.08144 3.08768 3.08800 3.09957 3.10972 3.11156 3.11448 3.12283 3.13070 3.13533 3.14021 3.14470 3.14811 3.15343 3.16190 3.16383 3.16986 3.17347 3.17894 3.18254 3.18964 3.19501 3.19969 3.20426 3.21018 3.21670 3.21928 3.23147 3.24076 3.24845 3.25577 3.26157 3.27145 3.27485 3.28549 3.28862 3.29739 3.29980 3.30576 3.31071 3.31254 3.32504 3.33111 3.33877 3.34089 3.34628 3.34986 3.35153 3.36168 3.37198 3.37734 3.37900 3.39185 3.39747 3.39941 3.40710 3.41171 3.41460 3.41925 3.42596 3.43382 3.43513 3.43921 3.44856 3.45231 3.45750 3.46330 3.46758 3.47199 3.47517 3.48907 3.49011 3.49608 3.50267 3.51590 3.52102 3.52661 3.53342 3.54652 3.55480 3.56125 3.56481 3.57388 3.57921 3.59020 3.60039 3.60776 3.60935 3.61652 3.62116 3.62954 3.63270 3.64292 3.65547 3.66626 3.67767 3.67964 3.68608 3.70151 3.70383 3.71106 3.71705 3.72577 3.73069 3.74221 3.75067 3.75988 3.76898 3.77583 3.78444 3.78833 3.80550 3.81958 3.82736 3.84378 3.84522 3.84849 3.85182 3.86003 3.86317 3.87146 3.87893 3.88423 3.89301 3.89639 3.90460 3.91362 3.91389 3.92171 3.92278 3.93362 3.94617 3.95830 3.96527 3.96939 3.97455 3.97916 3.98900 3.99483 4.00460 4.00851 4.01636 4.02736 4.03876 4.04667 4.05882 4.07374 4.08074 4.08852 4.09675 4.10420 4.11067 4.11800 4.12362 4.14221 4.16163 4.17336 4.18258 4.19011 4.19177 4.19770 4.20285 4.21636 4.22257 4.24153 4.24822 4.25830 4.27808 4.28574 4.28770 4.29654 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6.19635 6.20638 6.23165 6.25019 6.26696 6.49426 6.57516 6.63919 6.74381 6.79344 6.92302 6.93455 7.22025 7.23508 15.70511 22.81302 22.96635 22.99157 23.01009 23.11601 23.19327 23.21172 23.25888 23.27862 23.31451 23.31693 23.38752 23.52415 23.81185 23.84862 24.00239 33.05343 34.89894 35.09049 35.16305 43.13308 44.09027 119.79945 2-A. 8.1329 5.7471 -1.3004 10.0431 -157.5380 -134.9466 -126.0925 12.8018 8.1249 -7.2989 -18.0123 4.5791 13.4332 12.8018 8.1249 -7.2989 184.5323 -54.2852 -42.3529 9.6632 -2.1212 -69.4309 12.9669 -10.6453 -25.1805 4.1316 -6068.8764 -1919.6535 -1253.6368 249.8064 320.3603 157.4872 59.1120 21.6591 13.8125 -1159.6885 -1096.6857 -508.0403 -27.0807 -18.8409 42.6238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1070.6884168 S2=0.769444 S2-1=0. S2A=0.75026 RMSD=2.804e-09 Dipole=3.3243525,2.0959936,-0.4099225 Quadrupole=-11.8421858,3.2177984,8.6243875,9.800866,7.0540296,-6.6000496 PG=C01 [X(C16H14B1I1N1O1)] 0 0.5835109845 1.9825325793 -1.349771185 0 1.8068658466 2.5706234722 -1.5809576837 0 2.7153906941 2.7143354826 -0.5265521301 0 2.3373463535 2.2613975675 0.7332787635 0 1.0926530874 1.682778675 0.9044518529 0 0.2152617196 1.5388354097 -0.1188807897 0 3.6937610337 3.1684722946 -0.6891584727 0 2.0501064441 2.9047350314 -2.5897825171 0 3.0029274638 2.3393723457 1.5925129131 0 0.7614472879 1.3313208825 1.8776014519 0 -0.5726320868 -1.4742475112 -1.0563632864 0 1.7388672128 -1.4650407656 1.3931145753 0 1.6120222792 -1.2284518958 0.0308276613 0 2.7062704377 -0.8822744544 -0.7497652959 0 3.95409888 -0.7248543598 -0.1401350239 0 4.0950511928 -0.9322131573 1.2330925082 0 2.9909282468 -1.3124922249 1.9977145738 0 0.8717835968 -1.7610172839 1.9917949489 0 2.5973068376 -0.7252824496 -1.8271093397 0 4.821716395 -0.4403992448 -0.7421568159 0 5.0722219413 -0.8126210244 1.7066337403 0 3.1044298459 -1.4931539912 3.0701009755 0 -1.1146354591 0.7920180184 0.0778133048 0 -0.1346724854 1.8222585314 -2.1516246976 0 -3.8962131644 0.7510913567 1.0662384685 0 -5.0454352988 0.72036674 1.4652024889 0 -3.5791461941 1.2303386383 -0.3065059456 0 -4.4557194074 1.5429976825 -0.8829531451 0 -2.7722680795 0.3160351678 1.9342828515 0 -3.0808136156 -0.0346889089 2.9241717882 0 -1.4867795201 0.3383253003 1.5374630785 0 -0.742335098 -0.0280878131 2.2537736144 0 -2.3295768464 1.2795909536 -0.7984167798 0 -2.2175185757 1.6499416253 -1.8246421812