Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 99 100 433 (5D, 7F) def2SVP 108 108 C1[X(C14H11BF6N3O3)] C1[X(C14H11BF6N3O3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 382.96951919999987 0 2 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0251,-1.5571,.5866;4.3519,-1.9447,.6684;5.3474,-1.03,.3278;4.9811,.2512,-.0814;3.637,.5794,-.1428;2.6894,-.3178,.184;6.4004,-1.3124,.3843;2.1804,-2.1988,.8475;4.5955,-2.9543,.9996;5.7278,.9987,-.3496;3.2581,1.561,-.4363;1.1745,.0644,.0513;.8484,-.5212,-1.8833;1.1759,-1.5593,-1.7713;1.5769,.1756,-2.3097;-.4885,-.3075,-2.1831;-.8485,.6609,-2.5383;.3054,-.8076,.8174;.9552,1.4972,-.0617;-.8887,-.3837,.9789;-.2495,1.8798,.1192;-1.3583,.9682,.544;-2.5207,1.3256,.6124;-1.5343,-1.339,-2.0699;-2.6685,-1.1925,-2.4537;-1.0782,-2.4757,-1.5198;-2.0188,-3.5272,-1.3793;-2.8831,-3.1971,-.7885;-2.37,-3.8698,-2.3638;-1.4949,-4.3368,-.8593;-1.9047,-1.2663,1.6988;-.6102,3.3453,-.1112;-1.2068,3.8805,.9517;-1.4328,3.4615,-1.1568;.4764,4.0681,-.372;-1.38,-2.4508,2.0032;-2.313,-.6978,2.8342;-2.9803,-1.4875,.9401; /usr/local/CompChem/Gaussian/g16/g16 Output=6_TS_COOMe.log chk=6_TS_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 36 37 38 33 34 35 1.3847 1.3456 1.0924 1.3942 1.0901 1.394 1.0917 1.385 1.0901 1.3452 1.0923 1.568 2.0475 1.45 1.4538 1.0943 1.0945 1.3866 1.0925 1.4733 1.2774 1.2769 1.4958 1.5263 1.4969 1.5267 1.218 1.2064 1.3427 1.4178 1.0977 1.1 1.0956 1.3309 1.3338 1.3348 1.3313 1.3354 1.331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 20 20 20 36 36 37 21 21 21 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 36 37 38 37 38 38 33 34 35 34 35 35 120.9676 124.2162 114.8102 119.0828 119.4339 121.483 119.1515 120.4249 120.4233 119.0648 121.4975 119.4374 120.9864 124.1532 114.8546 120.7456 119.3968 119.8276 99.4437 112.814 113.1126 103.3993 100.6248 122.9127 97.2927 94.59 108.2859 116.394 117.1849 117.349 121.6402 124.0474 114.31 115.3102 115.2502 123.8242 119.3446 116.7939 123.8187 119.2838 116.8966 113.5998 123.2635 122.9649 123.9148 112.5273 123.5401 116.3046 110.6511 110.7333 106.1287 108.9048 110.0844 110.3216 111.1063 111.0333 111.3555 107.7815 107.4674 107.9276 111.7961 110.3219 110.9785 108.3045 107.6951 107.5924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 24 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 27 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 20 20 20 21 21 21 17 24 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 30 0.0653 179.8818 -178.9986 0.8179 -0.3631 177.6374 178.7841 -3.2154 0.2187 179.9995 -179.5939 0.1869 -0.212 179.5511 -179.9928 -0.2296 -0.0791 178.9977 -179.8472 -0.7704 0.3701 -177.6218 -178.7879 3.2202 -88.5681 20.3868 165.5168 89.451 -161.594 -16.4641 55.8051 -61.5744 177.6332 -60.5345 -177.914 61.2936 171.659 54.2795 -66.5129 165.7372 -87.812 24.5192 -165.4374 89.3992 -24.3212 85.858 -94.7393 -165.4786 13.924 -19.5565 159.8462 -172.4131 6.0965 7.0289 -174.4615 -5.9358 176.3579 5.545 -174.0992 -10.265 174.3759 167.4952 -7.864 -3.7308 116.2125 -123.4924 178.4038 -61.6529 58.6422 10.4666 -174.1585 -169.8814 5.4935 -125.8931 113.5231 -5.633 54.4384 -66.1454 174.6985 -179.6701 -1.154 -56.9164 63.9399 -176.3234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 460 A 433 A 752 460 2735.1727020487 38 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 2 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03751 0.00220 0.00360 0.00424 0.00531 0.00599 0.00739 0.00915 0.01401 0.01472 0.01719 0.01766 0.01821 0.01930 0.02048 0.02272 0.02342 0.02550 0.02624 0.02721 0.02779 0.03138 0.03230 0.03366 0.03748 0.03994 0.04357 0.05379 0.06558 0.07431 0.07565 0.08090 0.08238 0.08414 0.10148 0.10865 0.11442 0.11465 0.12021 0.12285 0.12620 0.12680 0.12757 0.12970 0.13320 0.13392 0.13527 0.14401 0.16390 0.18746 0.19008 0.19237 0.19353 0.19654 0.20058 0.20463 0.20695 0.21474 0.21667 0.22047 0.23244 0.23453 0.24267 0.24514 0.24749 0.25070 0.25215 0.26023 0.27078 0.27597 0.28886 0.29716 0.30533 0.33306 0.34063 0.34411 0.35058 0.35596 0.35723 0.36011 0.36723 0.36743 0.36935 0.37031 0.37120 0.37174 0.38890 0.39278 0.39496 0.39826 0.39958 0.40561 0.40656 0.41631 0.44976 0.45565 0.47268 0.47983 0.51145 0.52906 0.53027 0.56365 0.56820 0.57150 0.63823 0.74171 0.82563 0.91581 2.050854532e-07 -2.21176437e-07 Linear search 1 2 0.00045067 0.00000015 0.00000008 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.61647 2.54321 2.06440 2.63482 2.05990 2.63441 2.06302 2.61699 2.05992 2.54255 2.06429 2.95920 3.91522 2.73212 2.73938 2.06709 2.06725 2.60726 2.06441 2.78764 2.41720 2.41624 2.82214 2.88412 2.82425 2.88483 2.30522 2.27857 2.53627 2.67963 2.07422 2.07869 2.07028 2.51542 2.52031 2.52256 2.51544 2.52398 2.51550 2.11102 2.16871 2.00336 2.07842 2.08452 2.12025 2.07977 2.10172 2.10169 2.07810 2.12050 2.08459 2.11136 2.16753 2.00420 2.10769 2.08393 2.09118 1.72441 1.97430 1.97964 1.79635 1.74529 2.15346 1.67905 1.62909 1.88940 2.03901 2.05271 2.05624 2.12413 2.16379 1.99518 2.01027 2.00918 2.16177 2.08158 2.03919 2.16171 2.08047 2.04098 1.98342 2.15103 2.14572 2.16210 1.96360 2.15715 2.03013 1.93089 1.93240 1.85220 1.90114 1.92137 1.92573 1.93917 1.93809 1.94420 1.88086 1.87513 1.88358 1.95203 1.92538 1.93696 1.89023 1.87940 1.87734 0.00115 3.13958 -3.12427 0.01416 -0.00638 3.10504 3.12049 -0.05128 0.00381 -3.14158 -3.13454 0.00324 -0.00367 3.13379 -3.14146 -0.00400 -0.00145 3.12411 -3.13899 -0.01344 0.00653 -3.10476 -3.12044 0.05145 -1.54957 0.33870 2.90130 1.56214 -2.83278 -0.27018 0.97180 -1.07819 3.09737 -1.05813 -3.10812 1.06744 2.99351 0.94352 -1.16411 2.91158 -1.52881 0.41511 -2.90697 1.55718 -0.41223 1.50113 -1.65542 -2.90562 0.22102 -0.31550 2.81114 -2.99820 0.11657 0.12944 -3.03898 -0.09856 3.08281 0.09286 -3.04055 -0.17479 3.04798 2.92790 -0.13251 -0.06929 2.02389 -2.15930 3.10933 -1.08068 1.01932 0.17769 -3.04480 -2.97191 0.08878 -2.19748 1.98069 -0.09828 0.95173 -1.15328 3.05093 -3.13549 -0.02063 -0.99249 1.11695 -3.07633 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00004 0.00005 0.00006 0.00001 0.00001 0.00020 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00000 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00001 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0.00003 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00004 -0.00004 -0.00002 -0.00003 -0.00007 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00011 -0.00002 0.00007 0.00001 0.00007 -0.00007 -0.00002 -0.00007 -0.00071 0.00024 -0.00012 -0.00076 0.00020 0.00012 -0.00008 -0.00005 0.00024 0.00003 0.00007 0.00029 0.00009 0.00013 0.00029 -0.00018 -0.00079 -0.00022 0.00007 0.00080 -0.00022 -0.00003 -0.00055 -0.00035 0.00010 0.00029 -0.00018 -0.00009 0.00000 0.00009 0.00026 0.00013 -0.00026 -0.00020 0.00023 0.00004 0.00036 0.00017 0.00014 0.00015 0.00013 0.00002 0.00002 0.00001 -0.00022 -0.00004 -0.00029 -0.00010 -0.00001 -0.00000 -0.00003 0.00005 0.00006 0.00003 -0.00013 -0.00004 -0.00079 -0.00080 -0.00077 2.61647 2.54322 2.06441 2.63482 2.05990 2.63440 2.06302 2.61699 2.05992 2.54253 2.06427 2.95926 3.91698 2.73205 2.73931 2.06712 2.06726 2.60739 2.06441 2.78763 2.41726 2.41633 2.82203 2.88414 2.82419 2.88485 2.30532 2.27858 2.53630 2.67962 2.07424 2.07868 2.07028 2.51541 2.52031 2.52256 2.51544 2.52397 2.51548 2.11101 2.16878 2.00330 2.07841 2.08452 2.12025 2.07979 2.10172 2.10168 2.07808 2.12050 2.08459 2.11135 2.16743 2.00430 2.10770 2.08379 2.09130 1.72419 1.97439 1.97993 1.79585 1.74504 2.15369 1.67867 1.62866 1.88967 2.03932 2.05263 2.05630 2.12414 2.16375 1.99521 2.01030 2.00914 2.16175 2.08156 2.03923 2.16174 2.08047 2.04095 1.98352 2.15101 2.14566 2.16214 1.96361 2.15711 2.03009 1.93088 1.93243 1.85220 1.90113 1.92135 1.92573 1.93918 1.93808 1.94416 1.88086 1.87515 1.88359 1.95201 1.92537 1.93696 1.89024 1.87940 1.87735 0.00117 3.13961 -3.12431 0.01414 -0.00641 3.10496 3.12051 -0.05130 0.00382 -3.14156 -3.13456 0.00324 -0.00369 3.13380 -3.14149 -0.00400 -0.00144 3.12421 -3.13902 -0.01337 0.00655 -3.10470 -3.12051 0.05143 -1.54964 0.33799 2.90154 1.56202 -2.83353 -0.26998 0.97191 -1.07828 3.09732 -1.05790 -3.10809 1.06751 2.99380 0.94361 -1.16398 2.91187 -1.52899 0.41433 -2.90719 1.55724 -0.41144 1.50090 -1.65544 -2.90617 0.22067 -0.31541 2.81143 -2.99838 0.11648 0.12944 -3.03888 -0.09830 3.08294 0.09260 -3.04074 -0.17456 3.04803 2.92826 -0.13233 -0.06915 2.02404 -2.15917 3.10935 -1.08065 1.01932 0.17747 -3.04484 -2.97220 0.08867 -2.19750 1.98069 -0.09831 0.95178 -1.15322 3.05097 -3.13562 -0.02067 -0.99329 1.11615 -3.07711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000019 0.001446 0.000451 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.045058e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 36 37 38 33 34 35 1.3846 1.3458 1.0924 1.3943 1.0901 1.3941 1.0917 1.3849 1.0901 1.3455 1.0924 1.5659 2.0718 1.4458 1.4496 1.0939 1.0939 1.3797 1.0924 1.4752 1.2791 1.2786 1.4934 1.5262 1.4945 1.5266 1.2199 1.2058 1.3421 1.418 1.0976 1.1 1.0955 1.3311 1.3337 1.3349 1.3311 1.3356 1.3311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 20 20 20 36 36 37 21 21 21 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 36 37 38 37 38 38 33 34 35 34 35 35 120.9523 124.2577 114.7841 119.0846 119.434 121.4812 119.162 120.4197 120.4179 119.0661 121.4954 119.438 120.9718 124.1902 114.8322 120.7618 119.4001 119.8156 98.8014 113.1188 113.4253 102.9231 99.998 123.3844 96.2024 93.3399 108.2544 116.8265 117.6115 117.8139 121.7037 123.9762 114.3152 115.1802 115.1173 123.8602 119.2657 116.8372 123.8568 119.2024 116.9393 113.6419 123.2447 122.941 123.8794 112.5062 123.5954 116.318 110.6318 110.7186 106.123 108.9274 110.0862 110.336 111.1064 111.0441 111.3943 107.7656 107.4368 107.9214 111.8431 110.3159 110.9794 108.3022 107.6816 107.5634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 20 20 20 21 21 21 17 24 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 0.0659 179.8845 -179.0076 0.811 -0.3658 177.9054 178.7907 -2.9381 0.2186 -179.9994 -179.5962 0.1859 -0.2104 179.5528 -179.9924 -0.2292 -0.0828 178.9981 -179.851 -0.7701 0.3744 -177.8897 -178.7879 2.9481 -88.784 19.4061 166.2322 89.5038 -162.3061 -15.48 55.6798 -61.7759 177.4662 -60.6266 -178.0822 61.1598 171.5153 54.0596 -66.6984 166.8213 -87.5945 23.7843 -166.5569 89.2196 -23.6193 86.0082 -94.8484 -166.4797 12.6637 -18.0771 161.0664 -171.784 6.6791 7.4164 -174.1205 -5.6473 176.6323 5.3206 -174.2104 -10.0148 174.6366 167.7565 -7.5921 -3.9701 115.9604 -123.7189 178.1513 -61.9182 58.4025 10.1811 -174.4543 -170.2781 5.0865 -125.9065 113.4853 -5.6312 54.5303 -66.0778 174.8056 -179.6504 -1.1822 -56.8657 63.9964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0333353202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.96951919999987 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0.2086744 0.1758084 0.1294422 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 38 MxSgA2= 38. 1 0.7959 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11493 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= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 2.21D-01 1.35D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 2.21D-02 3.42D-02. 111 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 9.95D-04 1.17D-02. 111 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 2.47D-05 1.05D-03. 111 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 4.00D-07 9.84D-05. 111 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 4.71D-09 6.90D-06. 111 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 4.68D-11 6.46D-07. 95 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 4.24D-13 5.14D-08. 37 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 3.90D-15 5.76D-09. 6 vectors produced by pass 9 Test12= 6.64D-14 1.00D-09 XBig12= 1.32D-15 2.37D-09. 3 vectors produced by pass 10 Test12= 6.64D-14 1.00D-09 XBig12= 2.63D-15 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 918 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 284.932 20.283 212.835 -0.995 4.242 177.048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00760 -0.00580 0.00760 -0.00576 0.00779 -0.02729 -0.00060 -0.00059 0.00027 0.00027 -0.00058 0.06855 -0.05803 0.00457 0.00638 0.08205 -0.00661 -0.02276 -0.02320 0.02073 0.01994 -0.02706 0.08018 -0.03149 0.03510 -0.00171 -0.00091 0.00049 0.00049 0.00001 -0.00706 -0.00678 0.00213 0.00511 -0.00044 -0.00043 0.00355 0.00347 8.54178 -6.51737 8.54536 -6.47648 8.76012 -8.81762 -2.70034 -2.61653 1.19935 1.19906 -2.57566 98.32746 -65.23455 20.43671 28.50952 92.24525 -29.54841 -7.35441 -7.49575 23.30635 22.41399 -30.41824 -48.60664 -35.40503 -21.27507 1.03851 -1.02040 2.18068 2.20835 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0.9808 0.1939 0.0198 -0.1417 0.0578 0.0839 -19.013 7.754 11.259 -6.784 2.767 4.018 -6.342 2.587 3.756 13 C 13 -0.0252 0.9914 0.1284 -9.0E-4 -0.1285 0.9917 0.9997 0.0249 0.0041 -0.0083 -1.0E-4 0.0084 -4.436 -0.072 4.508 -1.583 -0.026 1.609 -1.48 -0.024 1.504 14 H 1 -0.3665 0.7759 0.5134 0.0902 -0.5196 0.8496 0.926 0.3577 0.1205 -0.0082 1.0E-4 0.0081 -4.357 0.052 4.305 -1.555 0.019 1.536 -1.453 0.017 1.436 15 H 1 0.9858 0.0834 0.1457 -0.1192 0.959 0.2573 -0.1183 -0.271 0.9553 -0.2585 -0.2489 0.5075 -34.693 -33.405 68.098 -12.379 -11.92 24.299 -11.572 -11.143 22.715 16 C 13 0.9515 -0.3054 0.0368 -0.1083 -0.2206 0.9693 0.2879 0.9263 0.243 -0.0344 0.002 0.0324 -18.349 1.078 17.271 -6.547 0.385 6.163 -6.121 0.36 5.761 17 H 1 -0.2547 -0.3934 0.8834 -0.3413 0.8913 0.2985 0.9048 0.2254 0.3613 -0.0394 0.0043 0.0351 -1.519 0.164 1.355 -0.542 0.059 0.484 -0.507 0.055 0.452 18 N 14 -0.1339 -0.5386 0.8318 -0.2654 0.8282 0.4936 0.9548 0.1547 0.2539 -0.0412 0.0091 0.0322 -1.591 0.35 1.241 -0.568 0.125 0.443 -0.531 0.117 0.414 19 N 14 0.8811 0.4671 -0.0737 -0.3791 0.7909 0.4804 0.2827 -0.3953 0.874 -0.071 -0.0635 0.1345 -9.522 -8.524 18.045 -3.398 -3.041 6.439 -3.176 -2.843 6.019 20 C 13 0.9681 0.1601 -0.1926 -0.1174 0.9693 0.2158 0.2213 -0.1863 0.9572 -0.0683 -0.0605 0.1288 -9.162 -8.122 17.284 -3.269 -2.898 6.167 -3.056 -2.709 5.765 21 C 13 0.1061 -0.3395 0.9346 -0.264 0.8965 0.3557 0.9587 0.2845 -0.0055 -0.0491 0.0076 0.0416 -6.593 1.015 5.578 -2.353 0.362 1.99 -2.199 0.339 1.861 22 C 13 0.9629 0.2666 -0.0413 -0.2377 0.9106 0.3381 0.1277 -0.3157 0.9402 -0.4425 -0.4381 0.8805 32.017 31.697 -63.714 11.425 11.31 -22.735 10.68 10.573 -21.253 23 O 17 -0.2229 -0.3528 0.9088 0.407 0.8134 0.4156 0.8858 -0.4625 0.0377 -0.0315 0.0087 0.0228 -4.231 1.169 3.062 -1.51 0.417 1.092 -1.411 0.39 1.021 24 C 13 -0.0685 0.9742 0.2149 0.9456 -0.0052 0.3253 -0.318 -0.2255 0.9209 -0.2007 -0.1974 0.3981 14.522 14.284 -28.805 5.182 5.097 -10.278 4.844 4.764 -9.608 25 O 17 0.9663 0.1482 0.2103 -0.2203 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0.416 -0.12 -0.028 0.148 -0.113 -0.026 0.139 32 C 13 -0.2932 0.2942 0.9097 0.7101 -0.5701 0.4132 0.6402 0.7671 -0.0418 -0.0098 -0.0071 0.0169 -4.932 -3.552 8.484 -1.76 -1.267 3.027 -1.645 -1.185 2.83 33 F 19 0.5236 -0.5198 0.675 -0.6875 0.2101 0.6951 0.5031 0.8281 0.2473 -0.0142 -0.0132 0.0274 -7.15 -6.63 13.78 -2.551 -2.366 4.917 -2.385 -2.212 4.597 34 F 19 0.7317 0.665 0.15 -0.1657 -0.04 0.9854 -0.6612 0.7458 -0.0809 -0.0026 9.0E-4 0.0017 -1.316 0.457 0.859 -0.47 0.163 0.306 -0.439 0.153 0.286 35 F 19 0.9652 -0.2467 -0.0869 0.1642 0.83 -0.533 0.2036 0.5002 0.8417 -0.0027 -0.0 0.0028 -1.376 -0.024 1.401 -0.491 -0.009 0.5 -0.459 -0.008 0.467 36 F 19 -0.0352 0.9234 -0.3821 0.594 0.3268 0.7351 0.8037 -0.2011 -0.56 -0.0122 -0.0099 0.0221 -6.144 -4.971 11.115 -2.192 -1.774 3.966 -2.049 -1.658 3.708 37 F 19 -5.28203046e+00 -1.82891871e+00 1.03158793e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 6 7 1 1 1 1 1 5 6 1 1 6 1 7 7 6 6 6 8 6 8 8 6 1 1 1 6 6 9 9 9 9 9 9 0.000001073 -0.000000771 0.000001187 0.000000393 -0.000000809 0.000001432 0.000000061 -0.000000209 0.000000496 0.000000402 -0.000003749 0.000002162 0.000007003 0.000003482 0.000001467 -0.000006513 -0.000005318 -0.000001473 -0.000000494 -0.000000916 0.000002735 0.000000764 0.000000256 -0.000000488 -0.000000626 -0.000000865 0.000001270 0.000000766 -0.000001557 0.000001750 -0.000000033 -0.000002200 0.000002302 -0.000649807 -0.001175974 -0.003945642 0.000663784 0.001177617 0.003935746 0.000002288 0.000002174 0.000002681 0.000002642 0.000002172 0.000004819 -0.000004729 0.000006234 0.000001373 0.000001893 -0.000002061 0.000000854 -0.000016772 -0.000005136 -0.000000044 -0.000004540 -0.000002078 0.000005084 0.000007205 -0.000003318 0.000004061 0.000002107 0.000000295 0.000001615 -0.000012878 0.000005268 -0.000003284 0.000008778 -0.000001368 -0.000000540 -0.000005332 -0.000007787 -0.000000022 0.000001326 0.000003578 -0.000002630 0.000002241 0.000003584 -0.000002068 -0.000000369 0.000003357 -0.000001739 -0.000000221 0.000000550 -0.000000735 0.000000620 0.000000937 -0.000001608 -0.000000094 0.000000896 -0.000000346 0.000015686 0.000002017 0.000018456 -0.000002031 -0.000007811 -0.000015055 -0.000007003 0.000002204 0.000007957 0.000010174 0.000005118 0.000009135 0.000000516 0.000001950 -0.000004399 -0.000004003 0.000005463 -0.000005072 0.000002459 -0.000000478 -0.000007380 -0.000016735 -0.000004744 -0.000014060 0.003945642 0.000551663 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) open 1 0 1 -1552.34022745731 -1552.34084380781 -0.000616350497 -1552.34093097749 -0.000087169681 -1552.34095670502 -0.000025727536 -1552.34097700980 -0.000020304781 -1552.34098722358 -0.000010213771 -1552.34099577877 -0.000008555197 -1552.34109782305 -0.000102044282 -1552.34110043817 -0.000002615116 -1552.34110049627 -0.000000058097 -1552.34110070127 -0.000000205007 -1552.34110076316 -0.000000061889 -1552.34110080472 -0.000000041558 -1552.34110082153 -0.000000016804 -1552.34110082593 -0.000000004400 -1552.34110082670 -0.000000000773 -1552.34110082706 -0.000000000357 -1552.34110082714 -0.000000000084 -1552.34110082713 0.000000000009 -1552.34110083 19 0.7962 1.540226071882e+03 -9.119681480638e+03 3.291276578546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429674 LenY= 1572217614 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7962 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00790 -0.00604 0.00794 -0.00600 0.00809 -0.02797 -0.00063 -0.00061 0.00028 0.00028 -0.00060 0.06631 -0.05416 0.00438 0.00605 0.07450 -0.00598 -0.02344 -0.02387 0.02226 0.02143 -0.02915 0.08717 -0.02867 0.03174 -0.00148 -0.00083 0.00045 0.00045 0.00001 -0.00768 -0.00738 0.00237 0.00550 -0.00047 -0.00047 0.00396 0.00374 8.88359 -6.78541 8.92077 -6.74847 9.09927 -9.03643 -2.81970 -2.73195 1.25038 1.25047 -2.69097 95.11147 -60.88952 19.58512 27.04242 83.75364 -26.72735 -7.57356 -7.71264 25.02125 24.09587 -32.76669 -52.84414 -32.23523 -19.24043 0.89733 -0.92772 1.99651 2.00288 0.04311 -8.63728 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0.74554 0.74647 0.74916 0.75060 0.75903 0.76222 0.76474 0.77085 0.77330 0.77895 0.77986 0.78807 0.80083 0.81732 0.82172 0.83071 0.83465 0.85965 0.87096 0.87221 0.88547 0.90970 0.91290 0.92814 0.96296 0.97564 0.98117 0.99463 1.00935 1.01843 1.02370 1.06880 1.08492 1.08979 1.09753 1.11776 1.13054 1.14540 1.15122 1.16735 1.17622 1.18521 1.19122 1.19778 1.20744 1.21663 1.21804 1.22681 1.23590 1.24286 1.24970 1.25178 1.26049 1.26568 1.26615 1.27444 1.28532 1.29769 1.31101 1.32410 1.32990 1.34514 1.35832 1.36218 1.37239 1.38754 1.39575 1.42113 1.42205 1.42840 1.43911 1.44437 1.45933 1.46025 1.46321 1.47400 1.48239 1.49472 1.51255 1.52424 1.53532 1.55824 1.56673 1.57135 1.59070 1.59922 1.60833 1.61098 1.62067 1.63260 1.64661 1.66904 1.67272 1.67841 1.68308 1.68613 1.71023 1.72799 1.74202 1.75766 1.76819 1.77146 1.77430 1.77881 1.78975 1.79424 1.80074 1.80943 1.81562 1.82023 1.84180 1.84904 1.86320 1.87436 1.87941 1.88588 1.90935 1.92397 1.93231 1.93379 1.94404 1.95334 1.95504 1.96166 1.96865 1.97979 1.99744 2.00037 2.00452 2.00817 2.01285 2.02835 2.03056 2.03231 2.04073 2.04887 2.05284 2.06842 2.07208 2.09365 2.11784 2.13105 2.13927 2.15476 2.16087 2.16348 2.17938 2.19933 2.22302 2.24347 2.24599 2.24960 2.26943 2.31262 2.32762 2.32960 2.34577 2.35996 2.36764 2.36972 2.39761 2.42369 2.43356 2.44377 2.44748 2.45828 2.46666 2.47969 2.51214 2.54882 2.55527 2.57357 2.58529 2.60560 2.62454 2.63897 2.64536 2.67585 2.72102 2.73743 2.73891 2.74007 2.75304 2.75834 2.76232 2.79344 2.80278 2.80679 2.81342 2.83731 2.84944 2.87878 2.89366 2.90311 2.90768 2.93305 2.97107 2.99465 3.00119 3.01478 3.03988 3.07954 3.09936 3.10220 3.10352 3.12021 3.13302 3.13909 3.14064 3.14410 3.14506 3.14651 3.14941 3.15152 3.15294 3.16975 3.17590 3.17921 3.20205 3.22733 3.23352 3.24627 3.25999 3.28258 3.28570 3.29660 3.30414 3.33065 3.33637 3.36317 3.41945 3.43181 3.53195 3.54646 3.55748 3.56497 3.65613 3.65964 3.70339 3.71345 3.72126 3.73534 3.73913 3.78535 3.79039 3.79613 3.95199 3.96332 3.98367 3.99335 2-A. -5.32772345e+00 -1.83690735e+00 1.23179540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.5417 -4.6690 0.3131 14.3274 -120.4739 -148.4140 -155.2628 2.1675 -0.1657 0.6356 20.9096 -7.0304 -13.8792 2.1675 -0.1657 0.6356 -216.4701 -55.0654 -25.2663 4.8010 -36.4918 -26.9608 7.1659 17.2317 -0.6222 -12.3955 -4126.4479 -3541.8629 -1649.3493 105.2880 -54.7228 -55.8034 7.2944 -85.9030 46.2219 -1340.9646 -1254.2779 -860.1427 89.5338 40.0348 0.9356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1552.3411008 0.796171 0. 0.751132 6.403E-9 3.288E-5 15.5307913,-5.2133228,-10.3174685,-1.7042002,-0.1538817,-0.4756775 C01 [X(C14H11B1F6N3O3)] 5.3193848 -1.8606331 -0.1273929 -0.000002853 0.000007306 -0.000000262 0.000004101 0.000000688 -0.000000666 -0.000009868 -0.000000487 0.000001946 0.000007155 -0.000001414 0.000000549 -0.000008731 -0.000008742 0.000007494 0.000058285 -0.000005731 0.000014378 -0.000000046 -0.000000964 0.000002013 -0.000008084 0.000002158 0.000001522 -0.000000473 -0.000000742 0.000000949 0.000000580 -0.000000944 0.000001897 0.000016734 -0.000005217 -0.000000598 0.000015800 -0.000027352 -0.000070859 0.000191840 0.000008689 0.000139253 -0.000011943 -0.000020332 -0.000003194 0.000002114 0.000006719 -0.000016438 -0.000198085 0.000001020 -0.000068129 -0.000002123 -0.000000634 0.000003831 -0.000041432 -0.000028910 0.000009069 -0.000025035 0.000049820 -0.000011116 0.000001373 -0.000007883 0.000006919 0.000001156 0.000016912 -0.000001521 0.000023737 -0.000010659 0.000008268 -0.000020421 0.000008842 -0.000005669 0.000034664 0.000024958 -0.000020196 -0.000024728 -0.000002420 -0.000001789 0.000002694 -0.000012767 0.000005190 0.000004946 0.000006264 -0.000004387 -0.000004256 0.000001648 0.000002488 -0.000001481 0.000000185 -0.000001103 -0.000000761 -0.000001215 -0.000001239 -0.000009273 -0.000020123 0.000004799 0.000001884 0.000014229 -0.000005806 -0.000000028 -0.000002361 -0.000000378 0.000001421 -0.000003657 0.000003469 -0.000003178 -0.000003045 0.000003443 -0.000000608 0.000006507 0.000000414 -0.000000208 0.000003095 -0.000000696 0.000005130 0.000006553 -0.000003846 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0227,-1.5586,.5875;4.3486,-1.9509,.6588;5.3449,-1.0385,.3137;4.9802,.2452,-.0895;3.637,.5783,-.1405;2.6886,-.3169,.1905;6.3973,-1.3247,.362;2.1772,-2.1978,.8522;4.5913,-2.9622,.9854;5.7277,.9908,-.3608;3.2589,1.5618,-.4285;1.1763,.0727,.0757;.8453,-.5149,-1.8833;1.1778,-1.549,-1.7543;1.5764,.1921,-2.2863;-.4856,-.3033,-2.179;-.8482,.6644,-2.5332;.3058,-.8033,.8275;.9567,1.5002,-.0492;-.8914,-.3798,.9813;-.2516,1.8806,.124;-1.3591,.9698,.5455;-2.5235,1.3275,.6111;-1.5295,-1.3398,-2.0687;-2.6611,-1.1983,-2.4601;-1.0719,-2.4727,-1.5132;-2.0088,-3.5281,-1.3752;-2.8781,-3.1997,-.7911;-2.3519,-3.8754,-2.3609;-1.4845,-4.3334,-.8491;-1.9103,-1.2654,1.6934;-.6135,3.344,-.1169;-1.2167,3.8854,.939;-1.4304,3.4527,-1.168;.4734,4.0672,-.3765;-1.3868,-2.4515,1.9947;-2.3231,-.7022,2.8296;-2.9832,-1.484,.9298; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 108 C1[X(C14H11BF6N3O3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0227,-1.5586,.5875;4.3486,-1.9509,.6588;5.3449,-1.0385,.3137;4.9802,.2452,-.0895;3.637,.5783,-.1405;2.6886,-.3169,.1905;6.3973,-1.3247,.362;2.1772,-2.1978,.8522;4.5913,-2.9622,.9854;5.7277,.9908,-.3608;3.2589,1.5618,-.4285;1.1763,.0727,.0757;.8453,-.5149,-1.8833;1.1778,-1.549,-1.7543;1.5764,.1921,-2.2863;-.4856,-.3033,-2.179;-.8482,.6644,-2.5332;.3058,-.8033,.8275;.9567,1.5002,-.0492;-.8914,-.3798,.9813;-.2516,1.8806,.124;-1.3591,.9698,.5455;-2.5235,1.3275,.6111;-1.5295,-1.3398,-2.0687;-2.6611,-1.1983,-2.4601;-1.0719,-2.4727,-1.5132;-2.0088,-3.5281,-1.3752;-2.8781,-3.1997,-.7911;-2.3519,-3.8754,-2.3609;-1.4845,-4.3334,-.8491;-1.9103,-1.2654,1.6934;-.6135,3.344,-.1169;-1.2167,3.8854,.939;-1.4304,3.4527,-1.168;.4734,4.0672,-.3765;-1.3868,-2.4515,1.9947;-2.3231,-.7022,2.8296;-2.9832,-1.484,.9298; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_TS_COOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 36 37 38 33 34 35 1.3846 1.3458 1.0924 1.3943 1.0901 1.3941 1.0917 1.3849 1.0901 1.3455 1.0924 1.5659 2.0718 1.4458 1.4496 1.0939 1.0939 1.3797 1.0924 1.4752 1.2791 1.2786 1.4934 1.5262 1.4945 1.5266 1.2199 1.2058 1.3421 1.418 1.0976 1.1 1.0955 1.3311 1.3337 1.3349 1.3311 1.3356 1.3311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 20 20 20 36 36 37 21 21 21 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 36 37 38 37 38 38 33 34 35 34 35 35 120.9523 124.2577 114.7841 119.0846 119.434 121.4812 119.162 120.4197 120.4179 119.0661 121.4954 119.438 120.9718 124.1902 114.8322 120.7618 119.4001 119.8156 98.8014 113.1188 113.4253 102.9231 99.998 123.3844 96.2024 93.3399 108.2544 116.8265 117.6115 117.8139 121.7037 123.9762 114.3152 115.1802 115.1173 123.8602 119.2657 116.8372 123.8568 119.2024 116.9393 113.6419 123.2447 122.941 123.8794 112.5062 123.5954 116.318 110.6318 110.7186 106.123 108.9274 110.0862 110.336 111.1064 111.0441 111.3943 107.7656 107.4368 107.9214 111.8431 110.3159 110.9794 108.3022 107.6816 107.5634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 24 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 27 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 20 20 20 21 21 21 17 24 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 30 0.0659 179.8845 -179.0076 0.811 -0.3658 177.9054 178.7907 -2.9381 0.2186 -179.9994 -179.5962 0.1859 -0.2104 179.5528 -179.9924 -0.2292 -0.0828 178.9981 -179.851 -0.7701 0.3744 -177.8897 -178.7879 2.9481 -88.784 19.4061 166.2322 89.5038 -162.3061 -15.48 55.6798 -61.7759 177.4662 -60.6266 -178.0822 61.1598 171.5153 54.0596 -66.6984 166.8213 -87.5945 23.7843 -166.5569 89.2196 -23.6193 86.0082 -94.8484 -166.4797 12.6637 -18.0771 161.0664 -171.784 6.6791 7.4164 -174.1205 -5.6473 176.6323 5.3206 -174.2104 -10.0148 174.6366 167.7565 -7.5921 -3.9701 115.9604 -123.7189 178.1513 -61.9182 58.4025 10.1811 -174.4543 -170.2781 5.0865 -125.9065 113.4853 -5.6312 54.5303 -66.0778 174.8056 -179.6504 -1.1822 -56.8657 63.9964 -176.261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03635 0.00224 0.00362 0.00429 0.00547 0.00619 0.00704 0.00914 0.01406 0.01495 0.01723 0.01765 0.01823 0.01943 0.02035 0.02284 0.02344 0.02551 0.02623 0.02699 0.02780 0.03138 0.03231 0.03322 0.03694 0.04017 0.04350 0.05362 0.06560 0.07272 0.07606 0.08062 0.08237 0.08412 0.10057 0.10864 0.11417 0.11450 0.11981 0.12214 0.12618 0.12656 0.12742 0.12934 0.13265 0.13381 0.13428 0.14389 0.16494 0.18768 0.19047 0.19251 0.19512 0.19694 0.20092 0.20490 0.20756 0.21497 0.21854 0.22069 0.23264 0.23478 0.24292 0.24551 0.24755 0.25136 0.25244 0.26065 0.27033 0.27669 0.28960 0.29975 0.30531 0.33826 0.34419 0.34454 0.35093 0.35601 0.35878 0.36138 0.36726 0.36747 0.36912 0.37028 0.37119 0.37174 0.38853 0.39238 0.39463 0.39808 0.39942 0.40687 0.40767 0.41683 0.44978 0.45548 0.47854 0.48902 0.51143 0.52865 0.52986 0.56319 0.56815 0.57101 0.63220 0.73624 0.81405 0.91992 R13 D51 D50 D43 D40 1 0.78403 0.17599 0.17585 -0.15991 0.15584 D48 D49 A26 R18 A25 Angle between quadratic step and forces= 88.84 degrees. 1 2 0.00045721 0.00000016 0.00000008 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.61647 2.54321 2.06440 2.63482 2.05990 2.63441 2.06302 2.61699 2.05992 2.54255 2.06429 2.95920 3.91522 2.73212 2.73938 2.06709 2.06725 2.60726 2.06441 2.78764 2.41720 2.41624 2.82214 2.88412 2.82425 2.88483 2.30522 2.27857 2.53627 2.67963 2.07422 2.07869 2.07028 2.51542 2.52031 2.52256 2.51544 2.52398 2.51550 2.11102 2.16871 2.00336 2.07842 2.08452 2.12025 2.07977 2.10172 2.10169 2.07810 2.12050 2.08459 2.11136 2.16753 2.00420 2.10769 2.08393 2.09118 1.72441 1.97430 1.97964 1.79635 1.74529 2.15346 1.67905 1.62909 1.88940 2.03901 2.05271 2.05624 2.12413 2.16379 1.99518 2.01027 2.00918 2.16177 2.08158 2.03919 2.16171 2.08047 2.04098 1.98342 2.15103 2.14572 2.16210 1.96360 2.15715 2.03013 1.93089 1.93240 1.85220 1.90114 1.92137 1.92573 1.93917 1.93809 1.94420 1.88086 1.87513 1.88358 1.95203 1.92538 1.93696 1.89023 1.87940 1.87734 0.00115 3.13958 -3.12427 0.01416 -0.00638 3.10504 3.12049 -0.05128 0.00381 -3.14158 -3.13454 0.00324 -0.00367 3.13379 -3.14146 -0.00400 -0.00145 3.12411 -3.13899 -0.01344 0.00653 -3.10476 -3.12044 0.05145 -1.54957 0.33870 2.90130 1.56214 -2.83278 -0.27018 0.97180 -1.07819 3.09737 -1.05813 -3.10812 1.06744 2.99351 0.94352 -1.16411 2.91158 -1.52881 0.41511 -2.90697 1.55718 -0.41223 1.50113 -1.65542 -2.90562 0.22102 -0.31550 2.81114 -2.99820 0.11657 0.12944 -3.03898 -0.09856 3.08281 0.09286 -3.04055 -0.17479 3.04798 2.92790 -0.13251 -0.06929 2.02389 -2.15930 3.10933 -1.08068 1.01932 0.17769 -3.04480 -2.97191 0.08878 -2.19748 1.98069 -0.09828 0.95173 -1.15328 3.05093 -3.13549 -0.02063 -0.99249 1.11695 -3.07633 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00004 0.00005 0.00006 0.00001 0.00001 0.00020 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00000 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00001 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-0.00000 -0.00009 0.00010 0.00001 -0.00013 0.00012 -0.00022 0.00010 0.00029 -0.00051 -0.00026 0.00023 -0.00038 -0.00043 0.00031 0.00031 -0.00008 0.00006 0.00001 -0.00005 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00000 -0.00003 0.00010 -0.00002 -0.00006 0.00004 0.00001 -0.00004 -0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00000 0.00003 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00004 -0.00004 -0.00002 -0.00003 -0.00008 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00011 -0.00002 0.00007 0.00001 0.00007 -0.00007 -0.00002 -0.00006 -0.00071 0.00026 -0.00011 -0.00076 0.00021 0.00011 -0.00009 -0.00005 0.00023 0.00003 0.00006 0.00029 0.00009 0.00012 0.00027 -0.00020 -0.00082 -0.00020 0.00009 0.00083 -0.00021 0.00000 -0.00052 -0.00031 0.00010 0.00031 -0.00022 -0.00013 -0.00002 0.00007 0.00026 0.00012 -0.00027 -0.00021 0.00025 0.00005 0.00039 0.00019 0.00017 0.00017 0.00016 0.00004 0.00004 0.00003 -0.00025 -0.00005 -0.00030 -0.00010 0.00000 0.00001 -0.00002 0.00005 0.00006 0.00004 -0.00012 -0.00003 -0.00078 -0.00079 -0.00077 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00007 0.00178 -0.00006 -0.00007 0.00002 0.00001 0.00012 -0.00000 -0.00002 0.00007 0.00009 -0.00010 0.00002 -0.00007 0.00002 0.00010 0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00009 0.00010 0.00001 -0.00013 0.00012 -0.00022 0.00010 0.00029 -0.00051 -0.00026 0.00023 -0.00038 -0.00043 0.00031 0.00031 -0.00008 0.00006 0.00001 -0.00005 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00000 -0.00003 0.00010 -0.00002 -0.00006 0.00004 0.00001 -0.00004 -0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00000 0.00003 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00004 -0.00004 -0.00002 -0.00003 -0.00008 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00011 -0.00002 0.00007 0.00001 0.00007 -0.00007 -0.00002 -0.00006 -0.00071 0.00026 -0.00011 -0.00076 0.00021 0.00011 -0.00009 -0.00005 0.00023 0.00003 0.00006 0.00029 0.00009 0.00012 0.00027 -0.00020 -0.00082 -0.00020 0.00009 0.00083 -0.00021 0.00000 -0.00052 -0.00031 0.00010 0.00031 -0.00022 -0.00013 -0.00002 0.00007 0.00026 0.00012 -0.00027 -0.00021 0.00025 0.00005 0.00039 0.00019 0.00017 0.00017 0.00016 0.00004 0.00004 0.00003 -0.00025 -0.00005 -0.00030 -0.00010 0.00000 0.00001 -0.00002 0.00005 0.00006 0.00004 -0.00012 -0.00003 -0.00078 -0.00079 -0.00077 2.61647 2.54322 2.06441 2.63482 2.05990 2.63440 2.06302 2.61699 2.05992 2.54253 2.06427 2.95926 3.91700 2.73205 2.73931 2.06712 2.06726 2.60738 2.06441 2.78763 2.41727 2.41633 2.82203 2.88414 2.82419 2.88485 2.30532 2.27858 2.53630 2.67962 2.07424 2.07868 2.07028 2.51541 2.52031 2.52256 2.51544 2.52397 2.51548 2.11101 2.16878 2.00330 2.07841 2.08452 2.12025 2.07979 2.10172 2.10168 2.07808 2.12050 2.08459 2.11135 2.16743 2.00430 2.10770 2.08379 2.09130 1.72419 1.97439 1.97993 1.79584 1.74503 2.15369 1.67866 1.62866 1.88971 2.03932 2.05262 2.05630 2.12414 2.16375 1.99521 2.01030 2.00915 2.16176 2.08156 2.03923 2.16174 2.08047 2.04095 1.98352 2.15100 2.14566 2.16214 1.96361 2.15710 2.03009 1.93088 1.93243 1.85220 1.90113 1.92135 1.92573 1.93918 1.93809 1.94415 1.88086 1.87515 1.88359 1.95200 1.92538 1.93696 1.89024 1.87940 1.87735 0.00117 3.13961 -3.12431 0.01414 -0.00641 3.10496 3.12051 -0.05131 0.00382 -3.14156 -3.13456 0.00324 -0.00369 3.13380 -3.14149 -0.00400 -0.00144 3.12421 -3.13901 -0.01337 0.00655 -3.10469 -3.12051 0.05144 -1.54963 0.33799 2.90156 1.56202 -2.83354 -0.26997 0.97191 -1.07828 3.09732 -1.05791 -3.10810 1.06750 2.99379 0.94360 -1.16398 2.91186 -1.52901 0.41429 -2.90717 1.55726 -0.41140 1.50092 -1.65541 -2.90614 0.22071 -0.31540 2.81145 -2.99842 0.11645 0.12942 -3.03890 -0.09830 3.08294 0.09259 -3.04076 -0.17454 3.04804 2.92829 -0.13232 -0.06912 2.02406 -2.15915 3.10937 -1.08063 1.01934 0.17745 -3.04485 -2.97222 0.08868 -2.19748 1.98070 -0.09830 0.95179 -1.15321 3.05097 -3.13562 -0.02066 -0.99328 1.11616 -3.07710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000019 0.001437 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.528858e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 36 37 38 33 34 35 1.3846 1.3458 1.0924 1.3943 1.0901 1.3941 1.0917 1.3849 1.0901 1.3455 1.0924 1.5659 2.0718 1.4458 1.4496 1.0939 1.0939 1.3797 1.0924 1.4752 1.2791 1.2786 1.4934 1.5262 1.4945 1.5266 1.2199 1.2058 1.3421 1.418 1.0976 1.1 1.0955 1.3311 1.3337 1.3349 1.3311 1.3356 1.3311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 20 20 20 36 36 37 21 21 21 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 36 37 38 37 38 38 33 34 35 34 35 35 120.9523 124.2577 114.7841 119.0846 119.434 121.4812 119.162 120.4197 120.4179 119.0661 121.4954 119.438 120.9718 124.1902 114.8322 120.7618 119.4001 119.8156 98.8014 113.1188 113.4253 102.9231 99.998 123.3844 96.2024 93.3399 108.2544 116.8265 117.6115 117.8139 121.7037 123.9762 114.3152 115.1802 115.1173 123.8602 119.2657 116.8372 123.8568 119.2024 116.9393 113.6419 123.2447 122.941 123.8794 112.5062 123.5954 116.318 110.6318 110.7186 106.123 108.9274 110.0862 110.336 111.1064 111.0441 111.3943 107.7656 107.4368 107.9214 111.8431 110.3159 110.9794 108.3022 107.6816 107.5634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 20 20 20 21 21 21 17 24 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 0.0659 179.8845 -179.0076 0.811 -0.3658 177.9054 178.7907 -2.9381 0.2186 -179.9994 -179.5962 0.1859 -0.2104 179.5528 -179.9924 -0.2292 -0.0828 178.9981 -179.851 -0.7701 0.3744 -177.8897 -178.7879 2.9481 -88.784 19.4061 166.2322 89.5038 -162.3061 -15.48 55.6798 -61.7759 177.4662 -60.6266 -178.0822 61.1598 171.5153 54.0596 -66.6984 166.8213 -87.5945 23.7843 -166.5569 89.2196 -23.6193 86.0082 -94.8484 -166.4797 12.6637 -18.0771 161.0664 -171.784 6.6791 7.4164 -174.1205 -5.6473 176.6323 5.3206 -174.2104 -10.0148 174.6366 167.7565 -7.5921 -3.9701 115.9604 -123.7189 178.1513 -61.9182 58.4025 10.1811 -174.4543 -170.2781 5.0865 -125.9065 113.4853 -5.6312 54.5303 -66.0778 174.8056 -179.6504 -1.1822 -56.8657 63.9964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 460 A 433 A 433 752 460 100 99 2735.8711228191 38 38 38 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 -0.0333934367 0.000000 1.384576 0.000000 2.395397 1.394289 0.000000 2.746649 2.404529 1.394069 0.000000 2.339599 2.746279 2.395217 1.384851 0.000000 1.345809 2.375923 2.755274 2.376087 1.345457 0.000000 3.390196 2.162701 1.091702 2.162483 3.390106 3.846975 0.000000 1.092431 2.193933 3.415817 3.835599 3.289817 2.058453 4.337228 0.000000 2.142110 1.090055 2.172476 3.405003 3.835766 3.354038 2.516328 2.535658 0.000000 3.836139 3.405134 2.172433 1.090064 2.142408 3.354117 2.516314 4.923858 4.327775 0.000000 3.290212 3.835241 3.415219 2.193464 1.092375 2.058643 4.336579 4.116453 4.923518 2.534893 0.000000 2.516444 3.807738 4.320717 3.811458 2.521421 1.565939 5.412356 2.599992 4.658346 4.663623 2.609480 0.000000 3.454687 4.560413 5.034518 4.570854 3.467808 2.781645 6.043250 3.476915 5.315107 5.331309 3.500673 2.071844 0.000000 2.981157 4.004800 4.679849 4.522032 3.630013 2.753686 5.636611 2.865909 4.599381 5.393866 3.970631 2.445153 1.093859 0.000000 3.662658 4.577228 4.740791 4.051476 2.999898 2.762319 5.705641 3.990295 5.453663 4.645295 2.856266 2.398610 1.093940 1.863672 0.000000 4.640817 5.842715 6.383408 5.877241 4.682772 3.961104 7.407662 4.457330 6.546545 6.601965 4.534809 2.826114 1.379703 2.121098 2.123390 0.000000 5.446492 6.635940 7.025550 6.333863 5.084225 4.570620 8.052028 5.367152 7.424299 6.933161 4.701451 3.354861 2.163607 3.100096 2.482484 1.092439 0.000000 2.830160 4.205958 5.070665 4.877572 3.733999 2.514020 6.131472 2.333992 4.801145 5.833386 3.986561 1.445774 2.778958 2.825241 3.507238 3.148841 3.844493 0.000000 3.745634 4.890400 5.082539 4.214871 2.835853 2.521597 6.143964 3.997099 5.847439 4.808251 2.334089 1.449616 2.727047 3.500490 2.664488 3.141469 3.182230 2.549139 0.000000 4.106664 5.479955 6.306368 6.001099 4.762637 3.666849 7.375696 3.569019 6.060338 6.891497 4.794071 2.302191 3.352692 3.623819 4.134527 3.187205 3.666671 1.279127 2.830516 0.000000 4.771218 6.010732 6.314898 5.485663 4.109436 3.671296 7.385014 4.802391 6.902766 6.064635 3.568063 2.304295 3.312291 4.163368 3.464442 3.182501 2.982635 2.830013 1.278618 2.500800 0.000000 5.059115 6.412574 7.002115 6.412087 5.058108 4.262072 8.090682 4.757420 7.145649 7.144552 4.756597 2.730079 3.600371 4.250763 4.152174 3.131544 3.135706 2.448494 2.449024 1.493412 1.494529 0.000000 6.252224 7.614188 8.221739 7.613650 6.251203 5.481485 9.309983 5.880666 8.316288 8.315077 5.879803 3.943239 4.578791 5.250597 5.147121 3.820628 3.623959 3.548483 3.546474 2.390777 2.388400 1.219872 0.000000 5.274976 6.508832 7.281673 6.986096 5.838601 4.893131 8.291063 4.796622 7.030151 7.811239 5.834252 3.730243 2.520812 2.733514 3.469933 1.475157 2.167167 3.470442 4.280745 3.260598 4.100249 3.492454 3.909457 0.000000 6.459369 7.709141 8.474384 8.129812 6.942853 6.035112 9.488674 5.948122 8.220701 8.920333 6.840543 4.771948 3.618718 3.919040 4.463211 2.369182 2.600340 4.445993 5.116928 3.955428 4.686495 3.928044 3.978800 1.205769 0.000000 4.691961 5.862823 6.824199 6.785474 5.776402 4.657484 7.786118 4.028408 6.209238 7.717463 6.017519 3.749428 2.765094 2.443922 3.835665 2.343744 3.306300 3.188101 4.694915 3.261210 4.722798 4.021374 4.589236 1.342137 2.246355 0.000000 5.748631 6.858692 7.945222 8.045956 7.089563 5.901638 8.862002 4.924827 7.032306 9.016835 7.386000 5.021522 4.181351 3.770309 5.246311 3.655901 4.501693 4.199252 5.986317 4.088210 5.881312 4.933805 5.271360 2.345119 2.651539 1.417999 0.000000 6.277974 7.475793 8.573702 8.608893 7.559294 6.345293 9.533007 5.409314 7.681388 9.581536 7.776063 5.281842 4.718595 4.483668 5.795054 4.004938 4.699670 4.301115 6.111034 3.878145 5.791840 4.634492 4.752600 2.628792 2.615022 2.076626 1.097632 0.000000 6.553328 7.597300 8.627895 8.711946 7.786637 6.676776 9.511449 5.800969 7.761353 9.641564 8.048521 5.828579 4.662937 4.270691 5.655196 4.034316 4.785428 5.163992 6.722139 5.051990 6.611937 5.736617 5.994371 2.681608 2.696723 2.079506 1.099993 1.788312 0.000000 5.484333 6.478855 7.671276 7.958235 7.131386 5.884602 8.523011 4.567676 6.493101 8.977853 7.578352 5.229627 4.591169 3.957324 5.649338 4.359853 5.312205 4.298595 6.374170 4.396949 6.409488 5.484978 5.937832 3.232881 3.716042 2.018351 1.095543 1.797490 1.802164 0.000000 5.063925 6.380771 7.388649 7.275967 6.126538 4.930335 8.413789 4.276056 6.756501 8.224921 6.262317 3.732827 4.577017 4.637131 5.488045 4.236800 4.766140 2.423676 4.347911 1.526209 3.887328 2.572464 2.875813 3.782034 4.221309 3.527416 3.813872 3.294012 4.841940 4.007282 0.000000 6.144432 7.297980 7.409046 6.394781 5.071153 4.939684 8.436641 6.280025 8.250608 6.768218 4.274242 3.733868 4.487714 5.461801 4.408673 4.191845 3.615796 4.351667 2.422810 3.892349 1.526589 2.575144 2.871271 5.156195 5.505978 5.999470 7.124333 6.957208 7.757389 7.761300 5.119089 0.000000 6.908897 8.069250 8.227338 7.260170 5.971613 5.785337 9.243885 6.966383 8.979014 7.634991 5.224945 4.583413 5.619582 6.520705 5.643045 5.272722 4.750469 4.930888 3.374817 4.277792 2.369484 2.945429 2.891000 6.037088 6.283636 6.816092 7.806576 7.480065 8.509262 8.415322 5.251682 1.331112 0.000000 6.930029 8.119936 8.262601 7.248968 5.915801 5.746436 9.297137 7.001721 9.058044 7.612623 5.110019 4.445886 4.629540 5.671294 4.574181 4.002812 3.158720 5.010954 3.280635 4.427014 2.351644 3.017562 2.979309 4.877386 4.981555 5.946230 7.007790 6.818501 7.481503 7.792843 5.538743 1.335633 2.161571 0.000000 6.251277 7.232350 7.090535 5.916201 4.715572 4.944577 8.044236 6.607803 8.259772 6.088732 3.746834 4.081027 4.837864 5.825512 4.458764 4.823967 4.240005 5.019939 2.632617 4.845931 2.357443 3.715130 4.178878 6.009262 6.472480 6.815497 8.052856 8.013309 8.660587 8.638771 6.197042 1.331144 2.149454 2.151482 0.000000 4.713932 5.910181 7.080788 7.221860 6.243181 4.941756 8.032896 3.751253 6.084107 8.247086 6.600167 4.077201 4.875650 4.631071 5.839195 4.779859 5.522820 2.635131 5.028455 2.358871 4.853422 3.715738 4.181815 4.215219 4.800018 3.522149 3.591984 3.247228 4.683017 3.411526 1.331104 6.216522 6.426469 6.698094 7.181751 0.000000 5.859885 7.126256 8.077164 7.921954 6.781141 5.677206 9.084146 5.138075 7.504452 8.823881 6.848402 4.519947 5.682050 5.829722 6.494476 5.349950 5.727407 3.306018 4.888252 2.360061 4.275766 2.990372 3.013583 5.003029 5.323696 4.853930 5.075947 4.433396 6.083759 5.236632 1.333693 5.289268 5.083701 5.834443 6.391185 2.152657 0.000000 6.016108 7.351674 8.362694 8.212519 7.016103 5.837672 9.399005 5.210130 7.717531 9.147179 7.077210 4.522614 4.848769 4.952045 5.826035 4.158964 4.600738 3.360246 5.038524 2.365921 4.408143 2.967639 2.866642 3.335488 3.417162 3.255602 3.231232 2.432276 4.116595 3.678291 1.334882 5.479137 5.652520 5.584182 6.668696 2.149102 2.157846 0.000000 C14H11BF6N3O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:-3.0299,-1.5458,-.5906;-4.3574,-1.9322,-.6631;-5.35,-1.0151,-.3201;-4.9802,.2675,.0821;-3.6355,.5946,.1343;-2.6908,-.3051,-.1946;-6.4036,-1.2966,-.3693;-2.1869,-2.189,-.8536;-4.6042,-2.9428,-.9888;-5.7247,1.0166,.3517;-3.2535,1.5768,.4217;-1.1768,.0779,-.0785;-.8508,-.509,1.8816;-1.1877,-1.5417,1.7533;-1.5792,.2017,2.2829;.4807,-.3029,2.1786;.8472,.6635,2.5322;-.3093,-.8028,-.8283;-.9511,1.5045,.0451;.8899,-.3848,-.9812;.2591,1.8795,-.1271;1.363,.9633,-.5462;2.5291,1.3157,-.6109;1.5201,-1.3441,2.0707;2.6519,-1.2072,2.4633;1.0582,-2.4756,1.516;1.9905,-3.5354,1.3802;2.862,-3.2114,.7967;2.3309,-3.883,2.3667;1.4633,-4.3389,.8543;1.9057,-1.2756,-1.691;.6272,3.3415,.1126;1.234,3.879,-.9432;1.4434,3.4477,1.1645;-.4568,4.0698,.3701;1.3773,-2.4598,-1.9917;2.3223,-.7155,-2.8274;2.9767,-1.4982,-.926; 0.2086744 0.1758084 0.1294422 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1552.34110082713 -1552.34110083 1 0.7962 1.540226072251e+03 -9.119681484494e+03 3.291276582033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429674 LenY= 1572217614 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. 0.7962 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11493 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= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 3.01D+02 8.09D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 6.19D+01 2.25D+00. 114 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 2.65D+00 2.19D-01. 114 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 7.43D-02 4.97D-02. 114 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 1.55D-03 4.82D-03. 114 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 2.15D-05 4.88D-04. 114 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 2.24D-07 4.12D-05. 97 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 1.97D-09 2.89D-06. 38 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 1.67D-11 2.46D-07. 3 vectors produced by pass 9 Test12= 6.64D-14 1.00D-09 XBig12= 1.48D-13 2.73D-08. 1 vectors produced by pass 10 Test12= 6.64D-14 1.00D-09 XBig12= 1.58D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 937 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.20 Bohr**3. 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0.000003447 -0.000000604 0.000006498 0.000000418 -0.000000197 0.000003082 -0.000000712 0.000005161 0.000006555 -0.000003827 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0227,-1.5586,.5875;4.3486,-1.9509,.6588;5.3449,-1.0385,.3137;4.9802,.2452,-.0895;3.637,.5783,-.1405;2.6886,-.3169,.1905;6.3973,-1.3247,.362;2.1772,-2.1978,.8522;4.5913,-2.9622,.9854;5.7277,.9908,-.3608;3.2589,1.5618,-.4285;1.1763,.0727,.0757;.8453,-.5149,-1.8833;1.1778,-1.549,-1.7543;1.5764,.1921,-2.2863;-.4856,-.3033,-2.179;-.8482,.6644,-2.5332;.3058,-.8033,.8275;.9567,1.5002,-.0492;-.8914,-.3798,.9813;-.2516,1.8806,.124;-1.3591,.9698,.5455;-2.5235,1.3275,.6111;-1.5295,-1.3398,-2.0687;-2.6611,-1.1983,-2.4601;-1.0719,-2.4727,-1.5132;-2.0088,-3.5281,-1.3752;-2.8781,-3.1997,-.7911;-2.3519,-3.8754,-2.3609;-1.4845,-4.3334,-.8491;-1.9103,-1.2654,1.6934;-.6135,3.344,-.1169;-1.2167,3.8854,.939;-1.4304,3.4527,-1.168;.4734,4.0672,-.3765;-1.3868,-2.4515,1.9947;-2.3231,-.7022,2.8296;-2.9832,-1.484,.9298; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C14H11BF6N3O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0227,-1.5586,.5875;4.3486,-1.9509,.6588;5.3449,-1.0385,.3137;4.9802,.2452,-.0895;3.637,.5783,-.1405;2.6886,-.3169,.1905;6.3973,-1.3247,.362;2.1772,-2.1978,.8522;4.5913,-2.9622,.9854;5.7277,.9908,-.3608;3.2589,1.5618,-.4285;1.1763,.0727,.0757;.8453,-.5149,-1.8833;1.1778,-1.549,-1.7543;1.5764,.1921,-2.2863;-.4856,-.3033,-2.179;-.8482,.6644,-2.5332;.3058,-.8033,.8275;.9567,1.5002,-.0492;-.8914,-.3798,.9813;-.2516,1.8806,.124;-1.3591,.9698,.5455;-2.5235,1.3275,.6111;-1.5295,-1.3398,-2.0687;-2.6611,-1.1983,-2.4601;-1.0719,-2.4727,-1.5132;-2.0088,-3.5281,-1.3752;-2.8781,-3.1997,-.7911;-2.3519,-3.8754,-2.3609;-1.4845,-4.3334,-.8491;-1.9103,-1.2654,1.6934;-.6135,3.344,-.1169;-1.2167,3.8854,.939;-1.4304,3.4527,-1.168;.4734,4.0672,-.3765;-1.3868,-2.4515,1.9947;-2.3231,-.7022,2.8296;-2.9832,-1.484,.9298; chk=6_TS_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_TS_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1137 A 991 A 991 1564 1137 100 99 2735.8711228191 38 38 38 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 -0.0333934367 0.000000 1.384576 0.000000 2.395397 1.394289 0.000000 2.746649 2.404529 1.394069 0.000000 2.339599 2.746279 2.395217 1.384851 0.000000 1.345809 2.375923 2.755274 2.376087 1.345457 0.000000 3.390196 2.162701 1.091702 2.162483 3.390106 3.846975 0.000000 1.092431 2.193933 3.415817 3.835599 3.289817 2.058453 4.337228 0.000000 2.142110 1.090055 2.172476 3.405003 3.835766 3.354038 2.516328 2.535658 0.000000 3.836139 3.405134 2.172433 1.090064 2.142408 3.354117 2.516314 4.923858 4.327775 0.000000 3.290212 3.835241 3.415219 2.193464 1.092375 2.058643 4.336579 4.116453 4.923518 2.534893 0.000000 2.516444 3.807738 4.320717 3.811458 2.521421 1.565939 5.412356 2.599992 4.658346 4.663623 2.609480 0.000000 3.454687 4.560413 5.034518 4.570854 3.467808 2.781645 6.043250 3.476915 5.315107 5.331309 3.500673 2.071844 0.000000 2.981157 4.004800 4.679849 4.522032 3.630013 2.753686 5.636611 2.865909 4.599381 5.393866 3.970631 2.445153 1.093859 0.000000 3.662658 4.577228 4.740791 4.051476 2.999898 2.762319 5.705641 3.990295 5.453663 4.645295 2.856266 2.398610 1.093940 1.863672 0.000000 4.640817 5.842715 6.383408 5.877241 4.682772 3.961104 7.407662 4.457330 6.546545 6.601965 4.534809 2.826114 1.379703 2.121098 2.123390 0.000000 5.446492 6.635940 7.025550 6.333863 5.084225 4.570620 8.052028 5.367152 7.424299 6.933161 4.701451 3.354861 2.163607 3.100096 2.482484 1.092439 0.000000 2.830160 4.205958 5.070665 4.877572 3.733999 2.514020 6.131472 2.333992 4.801145 5.833386 3.986561 1.445774 2.778958 2.825241 3.507238 3.148841 3.844493 0.000000 3.745634 4.890400 5.082539 4.214871 2.835853 2.521597 6.143964 3.997099 5.847439 4.808251 2.334089 1.449616 2.727047 3.500490 2.664488 3.141469 3.182230 2.549139 0.000000 4.106664 5.479955 6.306368 6.001099 4.762637 3.666849 7.375696 3.569019 6.060338 6.891497 4.794071 2.302191 3.352692 3.623819 4.134527 3.187205 3.666671 1.279127 2.830516 0.000000 4.771218 6.010732 6.314898 5.485663 4.109436 3.671296 7.385014 4.802391 6.902766 6.064635 3.568063 2.304295 3.312291 4.163368 3.464442 3.182501 2.982635 2.830013 1.278618 2.500800 0.000000 5.059115 6.412574 7.002115 6.412087 5.058108 4.262072 8.090682 4.757420 7.145649 7.144552 4.756597 2.730079 3.600371 4.250763 4.152174 3.131544 3.135706 2.448494 2.449024 1.493412 1.494529 0.000000 6.252224 7.614188 8.221739 7.613650 6.251203 5.481485 9.309983 5.880666 8.316288 8.315077 5.879803 3.943239 4.578791 5.250597 5.147121 3.820628 3.623959 3.548483 3.546474 2.390777 2.388400 1.219872 0.000000 5.274976 6.508832 7.281673 6.986096 5.838601 4.893131 8.291063 4.796622 7.030151 7.811239 5.834252 3.730243 2.520812 2.733514 3.469933 1.475157 2.167167 3.470442 4.280745 3.260598 4.100249 3.492454 3.909457 0.000000 6.459369 7.709141 8.474384 8.129812 6.942853 6.035112 9.488674 5.948122 8.220701 8.920333 6.840543 4.771948 3.618718 3.919040 4.463211 2.369182 2.600340 4.445993 5.116928 3.955428 4.686495 3.928044 3.978800 1.205769 0.000000 4.691961 5.862823 6.824199 6.785474 5.776402 4.657484 7.786118 4.028408 6.209238 7.717463 6.017519 3.749428 2.765094 2.443922 3.835665 2.343744 3.306300 3.188101 4.694915 3.261210 4.722798 4.021374 4.589236 1.342137 2.246355 0.000000 5.748631 6.858692 7.945222 8.045956 7.089563 5.901638 8.862002 4.924827 7.032306 9.016835 7.386000 5.021522 4.181351 3.770309 5.246311 3.655901 4.501693 4.199252 5.986317 4.088210 5.881312 4.933805 5.271360 2.345119 2.651539 1.417999 0.000000 6.277974 7.475793 8.573702 8.608893 7.559294 6.345293 9.533007 5.409314 7.681388 9.581536 7.776063 5.281842 4.718595 4.483668 5.795054 4.004938 4.699670 4.301115 6.111034 3.878145 5.791840 4.634492 4.752600 2.628792 2.615022 2.076626 1.097632 0.000000 6.553328 7.597300 8.627895 8.711946 7.786637 6.676776 9.511449 5.800969 7.761353 9.641564 8.048521 5.828579 4.662937 4.270691 5.655196 4.034316 4.785428 5.163992 6.722139 5.051990 6.611937 5.736617 5.994371 2.681608 2.696723 2.079506 1.099993 1.788312 0.000000 5.484333 6.478855 7.671276 7.958235 7.131386 5.884602 8.523011 4.567676 6.493101 8.977853 7.578352 5.229627 4.591169 3.957324 5.649338 4.359853 5.312205 4.298595 6.374170 4.396949 6.409488 5.484978 5.937832 3.232881 3.716042 2.018351 1.095543 1.797490 1.802164 0.000000 5.063925 6.380771 7.388649 7.275967 6.126538 4.930335 8.413789 4.276056 6.756501 8.224921 6.262317 3.732827 4.577017 4.637131 5.488045 4.236800 4.766140 2.423676 4.347911 1.526209 3.887328 2.572464 2.875813 3.782034 4.221309 3.527416 3.813872 3.294012 4.841940 4.007282 0.000000 6.144432 7.297980 7.409046 6.394781 5.071153 4.939684 8.436641 6.280025 8.250608 6.768218 4.274242 3.733868 4.487714 5.461801 4.408673 4.191845 3.615796 4.351667 2.422810 3.892349 1.526589 2.575144 2.871271 5.156195 5.505978 5.999470 7.124333 6.957208 7.757389 7.761300 5.119089 0.000000 6.908897 8.069250 8.227338 7.260170 5.971613 5.785337 9.243885 6.966383 8.979014 7.634991 5.224945 4.583413 5.619582 6.520705 5.643045 5.272722 4.750469 4.930888 3.374817 4.277792 2.369484 2.945429 2.891000 6.037088 6.283636 6.816092 7.806576 7.480065 8.509262 8.415322 5.251682 1.331112 0.000000 6.930029 8.119936 8.262601 7.248968 5.915801 5.746436 9.297137 7.001721 9.058044 7.612623 5.110019 4.445886 4.629540 5.671294 4.574181 4.002812 3.158720 5.010954 3.280635 4.427014 2.351644 3.017562 2.979309 4.877386 4.981555 5.946230 7.007790 6.818501 7.481503 7.792843 5.538743 1.335633 2.161571 0.000000 6.251277 7.232350 7.090535 5.916201 4.715572 4.944577 8.044236 6.607803 8.259772 6.088732 3.746834 4.081027 4.837864 5.825512 4.458764 4.823967 4.240005 5.019939 2.632617 4.845931 2.357443 3.715130 4.178878 6.009262 6.472480 6.815497 8.052856 8.013309 8.660587 8.638771 6.197042 1.331144 2.149454 2.151482 0.000000 4.713932 5.910181 7.080788 7.221860 6.243181 4.941756 8.032896 3.751253 6.084107 8.247086 6.600167 4.077201 4.875650 4.631071 5.839195 4.779859 5.522820 2.635131 5.028455 2.358871 4.853422 3.715738 4.181815 4.215219 4.800018 3.522149 3.591984 3.247228 4.683017 3.411526 1.331104 6.216522 6.426469 6.698094 7.181751 0.000000 5.859885 7.126256 8.077164 7.921954 6.781141 5.677206 9.084146 5.138075 7.504452 8.823881 6.848402 4.519947 5.682050 5.829722 6.494476 5.349950 5.727407 3.306018 4.888252 2.360061 4.275766 2.990372 3.013583 5.003029 5.323696 4.853930 5.075947 4.433396 6.083759 5.236632 1.333693 5.289268 5.083701 5.834443 6.391185 2.152657 0.000000 6.016108 7.351674 8.362694 8.212519 7.016103 5.837672 9.399005 5.210130 7.717531 9.147179 7.077210 4.522614 4.848769 4.952045 5.826035 4.158964 4.600738 3.360246 5.038524 2.365921 4.408143 2.967639 2.866642 3.335488 3.417162 3.255602 3.231232 2.432276 4.116595 3.678291 1.334882 5.479137 5.652520 5.584182 6.668696 2.149102 2.157846 0.000000 C14H11BF6N3O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:-3.0299,-1.5458,-.5906;-4.3574,-1.9322,-.6631;-5.35,-1.0151,-.3201;-4.9802,.2675,.0821;-3.6355,.5946,.1343;-2.6908,-.3051,-.1946;-6.4036,-1.2966,-.3693;-2.1869,-2.189,-.8536;-4.6042,-2.9428,-.9888;-5.7247,1.0166,.3517;-3.2535,1.5768,.4217;-1.1768,.0779,-.0785;-.8508,-.509,1.8816;-1.1877,-1.5417,1.7533;-1.5792,.2017,2.2829;.4807,-.3029,2.1786;.8472,.6635,2.5322;-.3093,-.8028,-.8283;-.9511,1.5045,.0451;.8899,-.3848,-.9812;.2591,1.8795,-.1271;1.363,.9633,-.5462;2.5291,1.3157,-.6109;1.5201,-1.3441,2.0707;2.6519,-1.2072,2.4633;1.0582,-2.4756,1.516;1.9905,-3.5354,1.3802;2.862,-3.2114,.7967;2.3309,-3.883,2.3667;1.4633,-4.3389,.8543;1.9057,-1.2756,-1.691;.6272,3.3415,.1126;1.234,3.879,-.9432;1.4434,3.4477,1.1645;-.4568,4.0698,.3701;1.3773,-2.4598,-1.9917;2.3223,-.7155,-2.8274;2.9767,-1.4982,-.926; 0.2086744 0.1758084 0.1294422 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1120 1119 1119 1119 1120 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1553.33800185184 -1553.52733037604 -0.189328524199 -1554.10853875200 -0.581208375963 -1554.11036961181 -0.001830859812 -1554.11039360917 -0.000023997361 -1554.11042750389 -0.000033894716 -1554.11042889827 -0.000001394384 -1554.11042949416 -0.000000595889 -1554.11042970526 -0.000000211103 -1554.11042986793 -0.000000162663 -1554.11042993482 -0.000000066892 -1554.11042995886 -0.000000024043 -1554.11042996507 -0.000000006211 -1554.11042996702 -0.000000001947 -1554.11042996762 -0.000000000600 -1554.11042996771 -0.000000000089 -1554.11042996775 -0.000000000038 -1554.11042997 17 0.7947 1.547695792269e+03 -9.130122441474e+03 3.292478489855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570254424 LenY= 1568960518 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. 0.7947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00288 -0.00301 0.00283 -0.00297 0.00304 -0.01728 -0.00060 -0.00057 0.00026 0.00026 -0.00056 0.03884 -0.03113 0.00459 0.00641 0.02401 -0.00585 -0.01374 -0.01392 0.00651 0.00625 -0.01854 0.02734 -0.01960 0.00975 -0.00283 -0.00064 0.00050 0.00051 0.00000 -0.00581 -0.00557 0.00109 0.00349 -0.00040 -0.00039 0.00216 0.00199 3.24155 -3.38063 3.18603 -3.33797 3.42080 -5.58283 -2.69787 -2.54827 1.14622 1.14282 -2.50330 55.71436 -35.00109 20.51709 28.66319 26.99118 -26.14517 -4.43870 -4.49764 7.31647 7.02159 -20.84486 -16.57155 -22.03934 -5.91132 1.71366 -0.72327 2.25661 2.27891 0.01995 -6.53527 -6.26594 4.58508 14.66849 -1.70067 -1.65978 9.10475 8.36004 1.15667 -1.20629 1.13686 -1.19107 1.22063 -1.99209 -0.96267 -0.90929 0.40900 0.40779 -0.89324 19.88027 -12.48926 7.32101 10.22774 9.63112 -9.32925 -1.58384 -1.60487 2.61070 2.50548 -7.43797 -5.91314 -7.86418 -2.10931 0.61148 -0.25808 0.80521 0.81317 0.00712 -2.33195 -2.23584 1.63607 5.23408 -0.60684 -0.59225 3.24880 2.98307 1.08126 -1.12766 1.06275 -1.11343 1.14106 -1.86223 -0.89991 -0.85001 0.38234 0.38120 -0.83501 18.58431 -11.67511 6.84376 9.56101 9.00329 -8.72109 -1.48059 -1.50025 2.44051 2.34215 -6.95310 -5.52767 -7.35153 -1.97180 0.57162 -0.24126 0.75272 0.76016 0.00665 -2.17993 -2.09009 1.52942 4.89288 -0.56728 -0.55364 3.03702 2.78861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.018658 0.011627 -0.020683 0.011344 -0.018539 0.021966 0.003046 0.000644 0.001562 0.001126 0.000760 -0.060080 0.085343 0.008156 0.005130 -0.231482 -0.026315 0.025499 0.027683 -0.060707 -0.066154 0.037072 -0.481315 0.014174 -0.121548 -0.026826 -0.001881 -0.000659 -0.001083 -0.001111 -0.002675 -0.002012 0.003663 -0.002668 -0.000500 -0.002378 0.012350 0.017869 -0.014764 0.006292 -0.017086 0.006750 -0.016460 0.022448 -0.002574 0.000754 -0.000693 -0.000241 0.000724 -0.050599 0.043333 -0.007763 -0.003432 -0.182663 0.021373 0.000225 -0.008396 -0.038081 -0.060731 0.002461 -0.351230 0.005858 -0.159319 -0.009073 0.002348 0.001736 0.002251 0.002044 0.000782 0.002636 0.006543 0.015040 -0.000316 0.000496 -0.011698 -0.008104 0.033422 -0.017919 0.037769 -0.018094 0.035000 -0.044415 -0.000472 -0.001399 -0.000870 -0.000885 -0.001484 0.110679 -0.128676 -0.000393 -0.001698 0.414145 0.004942 -0.025724 -0.019286 0.098788 0.126885 -0.039533 0.832545 -0.020032 0.280868 0.035898 -0.000467 -0.001077 -0.001168 -0.000934 0.001893 -0.000624 -0.010206 -0.012373 0.000816 0.001882 -0.000652 -0.009765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.000269 0.000595 -0.000091 0.001010 0.000236 -0.000418 0.001649 0.000164 0.000176 0.000769 -0.000562 -0.011475 0.006684 -0.000200 0.005287 0.020790 0.016931 -0.000519 0.000139 -0.027409 -0.009853 0.010712 -0.059277 -0.007953 0.038996 0.003423 -0.000371 -0.001578 -0.000880 -0.000319 -0.000605 -0.001785 0.013369 0.019785 -0.002114 0.001094 -0.005287 -0.010096 0.003146 -0.000814 0.002742 -0.000536 0.000764 -0.006848 0.000448 0.000394 0.000066 0.000282 0.000262 0.036470 -0.006852 -0.000466 0.001993 -0.079963 0.000260 0.023505 0.012339 0.053983 0.045040 -0.004203 0.174153 0.006901 -0.165759 -0.012635 -0.000149 -0.000317 0.000363 0.000021 -0.000490 -0.000203 0.000065 0.005874 -0.000456 0.000701 -0.015952 -0.009009 -0.019483 0.009150 -0.019811 0.009029 -0.017841 0.023551 -0.000827 0.001208 0.000136 0.000173 0.000949 -0.058263 0.059969 -0.001404 -0.002762 -0.180420 0.005397 0.012934 0.026828 -0.076647 -0.037881 0.016975 -0.445723 0.010342 -0.107721 -0.026310 -0.000418 0.000730 -0.000542 0.000325 0.001715 -0.000848 -0.001353 0.010049 -0.000372 0.001153 0.004485 0.002889 -0.3606 0.8736 0.3267 0.9314 0.3556 0.0773 0.0486 -0.3321 0.942 -0.0222 -0.0183 0.0405 -2.974 -2.455 5.429 -1.061 -0.876 1.937 -0.992 -0.819 1.811 1 C 13 0.0294 -0.3182 0.9476 -0.1296 0.9388 0.3192 0.9911 0.1322 0.0136 -0.021 0.0093 0.0117 -2.82 1.251 1.569 -1.006 0.446 0.56 -0.941 0.417 0.523 2 C 13 -0.2522 0.9177 0.3071 0.9668 0.2523 0.0402 0.0406 -0.307 0.9508 -0.0237 -0.0206 0.0443 -3.179 -2.763 5.942 -1.134 -0.986 2.12 -1.06 -0.922 1.982 3 C 13 0.0254 -0.3096 0.9505 -0.3697 0.8805 0.2967 0.9288 0.3589 0.0921 -0.021 0.0094 0.0117 -2.825 1.257 1.567 -1.008 0.449 0.559 -0.942 0.419 0.523 4 C 13 -0.1266 0.9463 0.2974 0.9919 0.1241 0.0272 0.0111 -0.2984 0.9544 -0.0221 -0.0185 0.0406 -2.965 -2.481 5.446 -1.058 -0.885 1.943 -0.989 -0.828 1.817 5 C 13 0.0858 -0.2985 0.9505 0.9537 0.3007 0.0083 -0.2883 0.9058 0.3105 -0.0524 0.0218 0.0307 -2.022 0.84 1.182 -0.722 0.3 0.422 -0.674 0.28 0.394 6 N 14 -0.2589 0.9158 0.307 0.0268 -0.3109 0.9501 0.9655 0.2542 0.056 -0.0033 -2.0E-4 0.0035 -1.77 -0.101 1.871 -0.632 -0.036 0.668 -0.59 -0.034 0.624 7 H 1 -0.1123 -0.3967 0.9111 0.9178 -0.3927 -0.0579 0.3808 0.8297 0.4082 -0.002 5.0E-4 0.0014 -1.053 0.293 0.76 -0.376 0.105 0.271 -0.351 0.098 0.253 8 H 1 0.0107 -0.4818 0.8762 -0.0842 0.8727 0.4809 0.9964 0.079 0.0312 -9.0E-4 -6.0E-4 0.0016 -0.503 -0.339 0.842 -0.18 -0.121 0.3 -0.168 -0.113 0.281 9 H 1 -0.0733 -0.1645 0.9836 -0.4241 0.8978 0.1186 0.9026 0.4084 0.1356 -9.0E-4 -6.0E-4 0.0015 -0.499 -0.31 0.809 -0.178 -0.111 0.289 -0.166 -0.103 0.27 10 H 1 -0.1667 -0.3654 0.9158 0.7845 0.5135 0.3477 -0.5973 0.7764 0.201 -0.0019 5.0E-4 0.0014 -1.019 0.271 0.748 -0.364 0.097 0.267 -0.34 0.09 0.25 11 H 1 -0.1465 0.9322 0.3311 0.9707 0.1999 -0.1333 0.1905 -0.3019 0.9341 -0.0695 -0.0675 0.1369 -11.898 -11.549 23.447 -4.245 -4.121 8.366 -3.969 -3.852 7.821 12 B 11 0.0366 -0.3003 0.9531 -0.1753 0.9371 0.302 0.9838 0.1781 0.0183 -0.1478 0.0614 0.0864 -19.838 8.24 11.598 -7.079 2.94 4.138 -6.617 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2.73939 2.74459 2.77142 2.77491 2.78663 2.78894 2.80172 2.80503 2.81135 2.81680 2.82385 2.82999 2.83623 2.84711 2.85328 2.85689 2.86980 2.87437 2.87993 2.88944 2.89511 2.90507 2.92641 2.93560 2.93881 2.93924 2.94987 2.95287 2.96441 2.97354 2.97855 2.99052 2.99868 3.00178 3.00991 3.02101 3.02524 3.02575 3.03318 3.03925 3.04423 3.05320 3.05729 3.05939 3.06152 3.07272 3.07610 3.08029 3.08372 3.08871 3.10018 3.10158 3.10885 3.11336 3.12444 3.12741 3.13301 3.14113 3.15041 3.15572 3.16166 3.16399 3.17662 3.17992 3.18407 3.19582 3.20124 3.21026 3.21436 3.21773 3.22322 3.22740 3.22952 3.23809 3.24989 3.25208 3.25904 3.26218 3.27210 3.27466 3.28008 3.28743 3.29524 3.30057 3.30362 3.30980 3.31647 3.31882 3.32665 3.33371 3.33980 3.34512 3.34872 3.35492 3.36210 3.36295 3.36977 3.37947 3.38355 3.39045 3.39168 3.39505 3.40059 3.41373 3.41611 3.41836 3.42910 3.43154 3.43661 3.45512 3.45946 3.46416 3.46871 3.47035 3.47717 3.48239 3.48728 3.49163 3.49854 3.50840 3.51024 3.51801 3.52930 3.53451 3.54328 3.54492 3.55739 3.56262 3.57171 3.57720 3.57794 3.58222 3.59255 3.60324 3.61400 3.62277 3.62671 3.64209 3.64625 3.65583 3.65930 3.67767 3.68283 3.68318 3.69675 3.70518 3.72256 3.73226 3.74396 3.75580 3.75812 3.76578 3.76923 3.77740 3.77821 3.79218 3.80206 3.81828 3.83147 3.83833 3.84586 3.85142 3.85669 3.85967 3.86143 3.86225 3.86857 3.87081 3.87260 3.88016 3.88780 3.90046 3.91206 3.92091 3.92747 3.93094 3.93659 3.94801 3.95348 3.96338 3.96411 3.98332 3.98504 3.99378 3.99955 4.00478 4.01644 4.02114 4.03019 4.03384 4.04533 4.04803 4.05798 4.06510 4.07452 4.07844 4.08768 4.09527 4.10597 4.11335 4.11939 4.13993 4.14114 4.14548 4.15446 4.16166 4.16808 4.17422 4.18086 4.18139 4.18886 4.19313 4.19773 4.20614 4.21136 4.21861 4.23367 4.23685 4.23877 4.24736 4.25696 4.26593 4.28431 4.28999 4.29850 4.31051 4.31814 4.32609 4.33288 4.35009 4.36120 4.36648 4.37153 4.38087 4.39190 4.39717 4.40591 4.43824 4.44504 4.45202 4.45519 4.47203 4.48220 4.50487 4.51566 4.52301 4.53153 4.54734 4.57362 4.59874 4.61167 4.61547 4.63238 4.64165 4.64512 4.64809 4.66185 4.66822 4.67715 4.69641 4.71684 4.72614 4.74592 4.74919 4.75842 4.79272 4.80521 4.82417 4.83480 4.84856 4.85535 4.88039 4.89016 4.91802 4.92369 4.93394 4.94933 4.95489 4.97331 4.97860 4.99171 5.00203 5.02935 5.03212 5.05064 5.06517 5.07252 5.08127 5.08666 5.10518 5.11253 5.12521 5.13766 5.14520 5.16019 5.16971 5.19067 5.19575 5.20506 5.21313 5.21849 5.23097 5.25393 5.26987 5.28094 5.28709 5.29056 5.29270 5.29820 5.30344 5.32177 5.32782 5.33578 5.34525 5.34979 5.35605 5.36423 5.37629 5.39938 5.40875 5.41185 5.41888 5.44440 5.47725 5.48325 5.49798 5.51135 5.51830 5.52244 5.54456 5.58332 5.58662 5.60296 5.61195 5.62308 5.63650 5.65492 5.66834 5.67634 5.67869 5.69088 5.69947 5.72155 5.72656 5.74860 5.75276 5.76018 5.77397 5.78649 5.82727 5.85733 5.87541 5.93598 5.96901 6.03755 6.06873 6.12540 6.12926 6.14912 6.16399 6.20516 6.22133 6.25692 6.28755 6.31712 6.36433 6.47788 6.48185 6.50971 6.55032 6.59149 6.67895 6.75850 6.78636 6.81596 6.84854 6.86794 6.89497 6.89685 6.91840 6.93717 6.93837 6.93932 6.94103 6.94384 6.94806 6.94917 6.95295 6.95458 6.95532 6.95679 6.96338 6.96547 6.96677 6.97480 6.97997 6.99925 7.05553 7.07120 7.07899 7.08404 7.08501 7.09902 7.10217 7.11061 7.16136 7.16634 7.16975 7.18183 7.18980 7.22170 7.22866 7.23958 7.24177 7.29566 7.46445 7.47075 7.47984 7.48514 7.52046 7.54203 7.54837 7.60104 7.62428 7.62775 7.69946 7.70210 7.72576 7.73476 8.38982 8.39603 8.41277 8.42138 8.42457 8.43165 8.55855 8.56567 8.59576 8.60590 8.67522 8.68384 8.79670 8.80289 8.87856 8.88336 8.89587 8.90418 8.99367 9.00407 9.04970 9.05616 9.09631 9.10391 9.10727 9.13151 9.21613 9.22115 9.26136 9.29466 16.04894 22.98614 23.01720 23.01845 23.13931 23.17272 23.17733 23.21794 23.31038 23.41431 23.44306 23.46864 23.69139 23.78962 23.84651 32.66302 32.81937 33.06234 44.11260 44.19240 44.44915 57.27703 57.30868 57.40976 57.47720 57.56541 57.59553 2-A. -13.7826 -4.6273 0.2715 14.5412 -120.8467 -149.4145 -156.5234 2.7092 -0.4290 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1554.11043 S2=0.794694 S2-1=0. S2A=0.751055 RMSD=4.883e-09 Dipole=5.4142456,-1.8446611,-0.1111787 Quadrupole=15.902344,-5.3012371,-10.6011069,-2.1093973,-0.350781,-0.6545035 PG=C01 [X(C14H11B1F6N3O3)] 0 3.0226959538 -1.5586359445 0.5874602542 0 4.3486286362 -1.9508891209 0.6588127083 0 5.3448549115 -1.0385070173 0.3136543961 0 4.9802266374 0.245209156 -0.0895167718 0 3.6369935964 0.5782828209 -0.1405093239 0 2.6886196689 -0.3168538349 0.190506615 0 6.3972810613 -1.3246518009 0.3619537017 0 2.1772268496 -2.1977709371 0.8522142343 0 4.5912509474 -2.9621707221 0.9854059307 0 5.7277431788 0.9907657679 -0.360816954 0 3.2589454671 1.5618476023 -0.428542857 0 1.1762609844 0.0727104095 0.0757219684 0 0.8453389711 -0.5149096779 -1.8832910011 0 1.1778288562 -1.548993223 -1.7542631822 0 1.5764114775 0.1920942131 -2.2862600887 0 -0.4855882181 -0.3033207142 -2.1790011215 0 -0.8481846836 0.6643930887 -2.5332284257 0 0.3057783764 -0.8032865393 0.8274876499 0 0.9567161721 1.5001500466 -0.0491937926 0 -0.8913801014 -0.3798398014 0.9813394733 0 -0.2516272286 1.880631324 0.1240248642 0 -1.3590640151 0.9698143658 0.5454683692 0 -2.5234687778 1.3275034285 0.6110974828 0 -1.5294662825 -1.3397781428 -2.0687201326 0 -2.6611405489 -1.1982964963 -2.4600967778 0 -1.0719443367 -2.4726727841 -1.5132425382 0 -2.0087990616 -3.5281171662 -1.3751801399 0 -2.8781201932 -3.1996819782 -0.7910505106 0 -2.3518508954 -3.875388625 -2.3609299623 0 -1.4844905464 -4.3334363849 -0.8490852603 0 -1.9102874988 -1.265376196 1.6933564117 0 -0.6135146413 3.3440045415 -0.1169097022 0 -1.216667157 3.8853565563 0.93902848 0 -1.4304294483 3.4526908393 -1.1679821474 0 0.4734438159 4.0672486461 -0.3764910627 0 -1.3867785857 -2.4515220924 1.9947433037 0 -2.3230835275 -0.7021755108 2.8296400175 0 -2.9831988139 -1.4840250962 0.9298348916