Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 105 106 446 (5D, 7F) def2SVP 114 114 C1[X(C14H14BF6IN3O)] C1[X(C14H14BF6IN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 477.8751891999998 0 2 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,34,33,15,35,36,37,38,39,40,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s14;s13;s34;s34;s34;s33;s33;s33;/rC:2.5356,-1.2004,-1.1661;3.1549,-2.4398,-1.2013;3.4664,-3.0728,.0003;3.1538,-2.4402,1.2018;2.5346,-1.2009,1.1666;2.2341,-.611,.0002;3.9512,-4.0512,.0003;3.3867,-2.8977,-2.163;3.3848,-2.8985,2.1636;2.2629,-.6232,2.0523;-.7824,.1639,-.001;-4.2081,-.7383,.0006;1.6555,2.7646,1.2439;1.6567,2.7651,-1.2426;1.4501,.7922,.0001;1.7479,1.5022,1.28;1.7491,1.5028,-1.2792;2.2647,-.6225,-2.0519;-4.7181,.6542,-.1771;-4.3537,1.1024,-1.1153;-5.828,.6862,-.2159;-4.4096,1.3077,.6545;-4.2104,-1.3404,1.3674;-3.5245,-2.2001,1.4328;-3.9104,-.6073,2.1333;-5.2176,-1.7108,1.6548;-4.137,-1.6395,-1.1883;-3.7949,-1.0996,-2.0857;-3.4499,-2.4835,-1.0165;-5.1277,-2.0775,-1.4355;1.2661,3.5312,.0007;.692,4.651,.0006;1.9463,3.5969,-2.5058;1.9438,3.5958,2.5078;3.1109,4.257,2.355;.9453,4.4838,2.6999;2.0281,2.7753,3.5766;3.1135,3.1945,-3.0519;2.0309,4.903,-2.175;.9483,3.4224,-3.398; /usr/local/CompChem/Gaussian/g16/g16 Output=6_p_tBuI.log chk=6_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 14 1 1 1 1 127 12 12 12 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 12 16 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 126.9004000 12.0000000 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 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 5 0 0 0 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 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 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 19 23 23 23 27 27 27 31 33 33 33 34 34 34 2 6 18 3 8 4 7 5 9 6 10 15 12 15 19 23 27 16 31 34 17 31 33 16 17 20 21 22 24 25 26 28 29 30 32 38 39 40 35 36 37 1.3859 1.3411 1.0918 1.3934 1.0901 1.3934 1.0919 1.3859 1.0901 1.3411 1.0918 1.6074 3.5426 2.3192 1.4935 1.4935 1.4935 1.2662 1.5116 1.54 1.2662 1.5116 1.54 1.4936 1.4936 1.1018 1.111 1.1017 1.1018 1.1018 1.111 1.1018 1.1018 1.111 1.2584 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 19 19 23 16 16 31 17 17 31 6 6 6 11 11 16 13 14 12 12 12 20 20 21 12 12 12 24 24 25 12 12 12 28 28 29 13 13 14 14 14 14 38 38 39 13 13 13 35 35 36 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 14 14 14 15 15 15 15 15 15 16 17 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 6 18 18 3 8 8 4 7 7 5 9 9 6 10 10 5 15 15 19 23 27 23 27 27 31 34 34 31 33 33 11 16 17 16 17 17 15 15 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 14 32 32 38 39 40 39 40 40 35 36 37 36 37 37 121.0362 124.3076 114.6528 118.9634 119.5414 121.4952 119.1582 120.4208 120.4209 118.9635 121.4951 119.5414 121.0361 124.3079 114.6526 120.8392 119.5574 119.5575 95.3182 96.0007 96.1574 118.9619 118.9523 119.034 123.2185 120.069 116.7124 123.2187 120.0693 116.7119 103.4744 108.5223 108.5227 108.7324 108.7341 117.8973 115.7786 115.7784 111.5708 111.848 111.5692 106.7952 107.9896 106.7954 111.5896 111.5621 111.8705 107.9651 106.7897 106.7888 111.563 111.5793 111.8741 107.9805 106.7898 106.7796 110.6631 124.6683 124.6683 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 12 12 11 11 15 15 40 40 -1 -2 179.4452 estimate D2E/DX2|estimate D2E/DX2 179.084 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 18 18 2 2 18 18 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 19 19 19 23 23 23 27 27 27 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 23 31 34 16 16 34 34 16 16 16 31 31 31 31 33 17 17 33 33 17 17 17 31 31 31 6 11 17 6 11 16 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 16 16 31 31 31 31 34 34 34 34 34 34 17 17 31 31 31 31 33 33 33 33 33 33 16 16 16 17 17 17 3 8 3 8 5 15 5 15 4 7 4 7 5 9 5 9 6 10 6 10 1 15 1 15 11 16 17 11 16 17 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 15 14 32 14 32 35 36 37 35 36 37 15 15 13 32 13 32 38 39 40 38 39 40 13 13 13 14 14 14 -0.1092 179.8518 179.1802 -0.8588 0.5727 -176.9527 -178.7814 3.6931 -0.343 179.7784 179.6968 -0.1818 0.3432 -179.6961 -179.7782 0.1826 0.1088 -179.1805 -179.8528 0.8579 -0.5725 176.9529 178.7816 -3.693 88.7762 -155.8479 -26.6017 -88.7812 26.5946 155.8408 -173.144 71.4658 -57.7259 66.9806 -48.4096 -177.6014 -53.2338 -168.6239 62.1843 60.3593 179.9148 -60.5306 160.2353 -80.2091 39.3454 -39.6965 79.859 -160.5864 -61.4672 59.3994 178.9562 -160.9466 -40.08 79.4767 39.0016 159.8683 -80.575 -59.8155 61.0644 -179.3765 39.7527 160.6327 -79.8082 -160.1936 -39.3137 80.2454 0.209 -179.8865 -27.5667 152.2264 152.5259 -27.6811 108.6893 -131.3107 -11.3107 -71.4001 48.5999 168.5999 -0.2094 179.8868 27.5669 -152.2261 -152.5263 27.6806 -48.6584 -168.6584 71.3416 131.4318 11.4318 -108.5682 154.0447 -94.0485 30.2335 -154.0443 94.048 -30.2332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 473 A 446 A 790 473 2755.5875772278 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 41 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00018 0.00153 0.00288 0.00328 0.00383 0.00423 0.00476 0.00551 0.00758 0.00851 0.01281 0.01497 0.01508 0.01591 0.01955 0.02031 0.02115 0.02177 0.02202 0.02223 0.02231 0.02298 0.02366 0.02415 0.02448 0.03698 0.04065 0.05675 0.05687 0.05693 0.05750 0.05779 0.05783 0.07809 0.08085 0.08397 0.09102 0.10705 0.10894 0.11023 0.12354 0.12456 0.13083 0.15610 0.15896 0.15990 0.15995 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16008 0.16042 0.16138 0.16721 0.17367 0.19181 0.21996 0.22050 0.22195 0.22956 0.23552 0.24617 0.24879 0.25002 0.25030 0.25087 0.25207 0.25354 0.27406 0.28164 0.28812 0.30353 0.30620 0.31733 0.32231 0.32488 0.32489 0.32494 0.32981 0.33066 0.33101 0.33451 0.33478 0.33480 0.33483 0.33485 0.33497 0.34244 0.34591 0.34632 0.34800 0.34801 0.36044 0.39285 0.43649 0.43954 0.47075 0.47563 0.48299 0.54254 0.54551 0.54735 0.55125 0.56159 0.56384 0.57294 0.72003 0.77751 0.80652 -1.00045423e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.61727 2.53981 2.06262 2.63306 2.05978 2.63306 2.06313 2.61726 2.05978 2.53981 2.06263 3.01540 6.45138 4.30033 2.82372 2.82399 2.82399 2.38669 2.85977 2.89058 2.38670 2.85978 2.89058 2.82726 2.82727 2.08164 2.09856 2.08164 2.08210 2.08184 2.09878 2.08184 2.08210 2.09878 2.27508 2.50825 2.52235 2.51417 2.52233 2.51418 2.50825 2.11245 2.16005 2.01066 2.07760 2.08411 2.12147 2.07963 2.10178 2.10177 2.07760 2.12147 2.08411 2.11245 2.16006 2.01066 2.10662 2.08766 2.08764 1.67020 1.69424 1.69438 2.07117 2.07114 2.07232 2.15436 2.09341 2.03527 2.15437 2.09339 2.03528 1.85519 1.89133 1.89133 1.87328 1.87329 2.06860 2.06527 2.06525 1.95001 1.94561 1.95002 1.86334 1.88689 1.86336 1.95017 1.94920 1.94654 1.88792 1.86268 1.86270 1.94919 1.95018 1.94654 1.88793 1.86269 1.86269 1.98171 2.15037 2.15035 1.93661 1.92893 1.93628 1.88263 1.88722 1.89043 1.92894 1.93626 1.93661 1.89044 1.88263 1.88721 3.10664 3.10897 0.00028 3.14140 3.13389 -0.00818 0.00323 -3.08434 -3.13103 0.06459 -0.00371 3.13915 3.13837 -0.00196 0.00371 -3.13837 -3.13915 0.00196 -0.00028 -3.13389 -3.14140 0.00818 -0.00323 3.08434 3.13103 -0.06459 1.54406 -2.73041 -0.46467 -1.54411 0.46461 2.73035 -3.14100 1.11390 -1.11260 1.05188 -0.97641 3.08027 -1.05067 -3.07896 0.97772 1.05814 3.14146 -1.05837 2.82577 -1.37410 0.70925 -0.70965 1.37367 -2.82616 -1.07971 1.03767 3.12025 -2.83333 -0.71596 1.36663 0.70235 2.81972 -1.38088 -1.03771 1.07967 -3.12029 0.71599 2.83337 -1.36659 -2.81968 -0.70230 1.38093 -0.04633 3.11419 -0.23190 2.95027 2.89135 -0.20966 2.17274 -2.01321 0.08506 -0.95119 1.14605 -3.03887 0.04631 -3.11419 0.23191 -2.95026 -2.89136 0.20966 -0.08506 -2.17273 2.01322 3.03888 0.95121 -1.14602 2.50575 -1.78057 0.34267 -2.50574 1.78058 -0.34266 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 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-0.00027 0.00017 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 -0.00012 -0.00024 -0.00018 -0.00012 -0.00024 -0.00017 -0.00015 -0.00027 -0.00021 0.00012 0.00012 0.00012 0.00010 0.00011 0.00010 0.00016 0.00016 0.00016 -0.00003 -0.00003 -0.00002 0.00010 0.00010 0.00010 0.00004 0.00004 0.00004 0.00017 0.00017 0.00018 0.00004 0.00004 0.00004 0.00010 0.00009 0.00010 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00000 -0.00010 -0.00009 -0.00010 -0.00008 -0.00008 -0.00008 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00010 0.00009 0.00009 0.00007 0.00006 0.00006 0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00000 2.61726 2.53981 2.06262 2.63306 2.05978 2.63306 2.06313 2.61726 2.05978 2.53982 2.06262 3.01538 6.45142 4.30033 2.82372 2.82399 2.82399 2.38669 2.85977 2.89058 2.38669 2.85977 2.89058 2.82727 2.82727 2.08164 2.09856 2.08164 2.08210 2.08184 2.09878 2.08184 2.08210 2.09878 2.27507 2.50825 2.52233 2.51418 2.52233 2.51419 2.50825 2.11245 2.16006 2.01066 2.07760 2.08411 2.12147 2.07963 2.10178 2.10178 2.07760 2.12147 2.08411 2.11245 2.16005 2.01066 2.10662 2.08765 2.08766 1.67006 1.69429 1.69441 2.07118 2.07115 2.07233 2.15436 2.09340 2.03528 2.15436 2.09340 2.03528 1.85520 1.89135 1.89134 1.87327 1.87327 2.06860 2.06526 2.06526 1.95001 1.94562 1.95002 1.86334 1.88689 1.86335 1.95017 1.94920 1.94654 1.88792 1.86268 1.86270 1.94919 1.95017 1.94654 1.88793 1.86269 1.86269 1.98171 2.15036 2.15036 1.93661 1.92893 1.93627 1.88263 1.88721 1.89043 1.92895 1.93626 1.93661 1.89043 1.88263 1.88721 3.10636 3.10914 0.00028 3.14140 3.13389 -0.00818 0.00322 -3.08435 -3.13103 0.06458 -0.00371 3.13915 3.13837 -0.00196 0.00371 -3.13837 -3.13915 0.00196 -0.00028 -3.13389 -3.14140 0.00818 -0.00322 3.08435 3.13103 -0.06458 1.54412 -2.73035 -0.46460 -1.54405 0.46468 2.73042 -3.14112 1.11366 -1.11278 1.05176 -0.97665 3.08010 -1.05082 -3.07923 0.97751 1.05826 3.14159 -1.05826 2.82587 -1.37399 0.70935 -0.70949 1.37384 -2.82600 -1.07974 1.03764 3.12023 -2.83324 -0.71586 1.36673 0.70239 2.81976 -1.38084 -1.03754 1.07984 -3.12011 0.71603 2.83341 -1.36654 -2.81959 -0.70221 1.38102 -0.04634 3.11419 -0.23187 2.95028 2.89137 -0.20966 2.17265 -2.01330 0.08496 -0.95127 1.14597 -3.03895 0.04634 -3.11420 0.23187 -2.95028 -2.89137 0.20967 -0.08496 -2.17264 2.01331 3.03895 0.95127 -1.14596 2.50576 -1.78055 0.34266 -2.50576 1.78055 -0.34266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001197 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.933150e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 19 23 23 23 27 27 27 31 33 33 33 34 34 34 2 6 18 3 8 4 7 5 9 6 10 15 12 15 19 23 27 16 31 34 17 31 33 16 17 20 21 22 24 25 26 28 29 30 32 38 39 40 35 36 37 1.385 1.344 1.0915 1.3934 1.09 1.3934 1.0918 1.385 1.09 1.344 1.0915 1.5957 3.4139 2.2756 1.4943 1.4944 1.4944 1.263 1.5133 1.5296 1.263 1.5133 1.5296 1.4961 1.4961 1.1016 1.1105 1.1016 1.1018 1.1017 1.1106 1.1017 1.1018 1.1106 1.2039 1.3273 1.3348 1.3304 1.3348 1.3304 1.3273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 19 19 23 16 16 31 17 17 31 6 6 6 11 11 16 13 14 12 12 12 20 20 21 12 12 12 24 24 25 12 12 12 28 28 29 13 13 14 14 14 14 38 38 39 13 13 13 35 35 36 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 14 14 14 15 15 15 15 15 15 16 17 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 6 18 18 3 8 8 4 7 7 5 9 9 6 10 10 5 15 15 19 23 27 23 27 27 31 34 34 31 33 33 11 16 17 16 17 17 15 15 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 14 32 32 38 39 40 39 40 40 35 36 37 36 37 37 121.0343 123.7619 115.2024 119.0379 119.4108 121.5513 119.1543 120.4229 120.4228 119.0379 121.5513 119.4108 121.0344 123.7621 115.2021 120.7007 119.6142 119.6132 95.6952 97.0728 97.081 118.6694 118.6677 118.7352 123.4356 119.9436 116.6125 123.4363 119.9424 116.613 106.2947 108.3651 108.3654 107.331 107.3315 118.5223 118.331 118.33 111.7273 111.4755 111.7278 106.7614 108.111 106.7624 111.7366 111.6807 111.5285 108.1701 106.7238 106.7246 111.6806 111.7368 111.5283 108.1702 106.7245 106.724 113.5433 123.2072 123.2062 110.9597 110.5194 110.9404 107.8666 108.1295 108.3136 110.5201 110.9396 110.9597 108.314 107.8669 108.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 12 11 15 40 -1 177.9972 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 18 18 2 2 18 18 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 19 19 19 23 23 23 27 27 27 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 23 31 34 16 16 34 34 16 16 16 31 31 31 31 33 17 17 33 33 17 17 17 31 31 31 6 11 17 6 11 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 16 16 31 31 31 31 34 34 34 34 34 34 17 17 31 31 31 31 33 33 33 33 33 33 16 16 16 17 17 3 8 3 8 5 15 5 15 4 7 4 7 5 9 5 9 6 10 6 10 1 15 1 15 11 16 17 11 16 17 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 15 14 32 14 32 35 36 37 35 36 37 15 15 13 32 13 32 38 39 40 38 39 40 13 13 13 14 14 0.0161 179.989 179.5585 -0.4686 0.185 -176.7197 -179.3945 3.7008 -0.2125 179.8599 179.8152 -0.1125 0.2125 -179.8151 -179.8598 0.1125 -0.0162 -179.5586 -179.9891 0.4684 -0.1849 176.7198 179.3947 -3.7007 88.4679 -156.441 -26.6239 -88.4707 26.6203 156.4375 -179.9659 63.8217 -63.7474 60.2682 -55.9442 176.4867 -60.199 -176.4114 56.0195 60.627 179.9925 -60.6404 161.9045 -78.73 40.6371 -40.6597 78.7058 -161.9271 -61.8627 59.454 178.7772 -162.3381 -41.0213 78.3019 40.2415 161.5582 -79.1185 -59.4565 61.8604 -178.7793 41.0232 162.3401 -78.2996 -161.556 -40.2391 79.1212 -2.6544 178.4299 -13.2869 169.0381 165.6623 -12.0127 124.489 -115.3482 4.8735 -54.499 65.6638 -174.1145 2.6534 -178.43 13.2874 -169.0375 -165.6625 12.0126 -4.8736 -124.4884 115.3492 174.1151 54.5004 -65.6621 143.569 -102.0192 19.6333 -143.5682 102.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0291484118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 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9.462858 8.322871 4.993922 2.164436 8.672998 8.212488 7.179346 8.047422 7.540684 7.524074 3.015784 3.274663 3.060880 4.025669 3.023222 3.281681 4.031563 3.074351 1.110625 1.775201 1.775306 0.000000 4.971270 6.282234 6.854297 6.282195 4.971222 4.203665 7.924813 7.007125 7.007060 4.708992 4.170771 7.089060 1.513327 1.513329 2.807986 2.447762 2.447775 4.709086 6.792802 6.329071 7.800201 6.328636 7.680826 7.841159 7.237670 8.725148 7.681784 7.239328 7.842101 8.726141 0.000000 6.144097 7.454984 8.041157 7.454944 6.144050 5.406736 9.105353 8.145302 8.145235 5.814446 5.136289 7.759390 2.394829 2.394819 3.997816 3.526881 3.526882 5.814538 7.251361 6.728984 8.177032 6.728374 8.412207 8.692342 7.921501 9.406762 8.413323 7.923443 8.693420 9.407936 1.203921 0.000000 4.930395 6.189272 7.189593 7.115800 6.024359 4.851735 8.188601 6.541244 8.061471 6.212293 5.044991 7.782254 3.915153 1.529631 3.803835 4.365505 2.421454 4.177548 7.544134 6.786983 8.508431 7.430224 8.708646 8.806598 8.566641 9.743893 7.915918 7.179659 8.053533 8.898801 2.589180 2.890947 0.000000 6.024395 7.115818 7.189570 6.189211 4.930340 4.851737 8.188572 8.061508 6.541150 4.177444 5.044978 7.781840 1.529630 3.915147 3.803842 2.421465 4.365519 6.212368 7.544338 7.431007 8.508696 6.787064 7.914245 8.051540 7.177495 8.896964 8.708816 8.567628 8.806458 9.743997 2.589170 2.890952 5.130241 0.000000 6.586163 7.628665 7.731186 6.811831 5.648951 5.536666 8.690372 8.515397 7.160350 5.000842 6.153824 9.016562 2.356422 4.240224 4.608208 3.348986 4.882546 6.725829 8.742837 8.540441 9.705776 8.011107 9.213883 9.333339 8.500653 10.208824 9.876059 9.654468 9.964495 10.923890 2.930312 2.936442 5.192544 1.334760 0.000000 6.975516 8.140441 8.262091 7.246664 5.940395 5.800872 9.283484 9.077048 7.591244 5.141792 5.295585 7.569852 2.358915 4.478116 4.555656 3.294250 5.056730 7.072677 7.107170 7.017287 7.973362 6.247210 7.729300 8.041858 6.919885 8.631586 8.629972 8.503046 8.880779 9.597819 3.031097 2.958737 5.579415 1.330448 2.160485 0.000000 6.132052 7.051251 6.867881 5.702113 4.568954 4.855592 7.792483 8.073360 5.847601 3.640099 5.292217 7.952787 2.356700 4.866376 4.136382 2.640687 5.038632 6.538909 7.884017 7.939232 8.842949 7.089244 7.839579 7.873634 7.036835 8.792506 8.937810 8.947105 8.930128 9.966680 3.728022 4.194187 6.204386 1.327308 2.151844 2.151929 0.000000 4.569004 5.702178 6.867914 7.051243 6.132023 4.855586 7.792525 5.847703 8.073338 6.538845 5.292223 7.953340 4.866378 2.356700 4.136367 5.038611 2.640666 3.640191 7.883730 7.088838 8.842580 7.938450 8.938048 8.930787 8.946563 9.967033 7.841375 7.038899 7.875922 8.794512 3.728030 4.194181 1.327307 6.204385 6.306682 6.753278 7.160026 0.000000 5.649000 6.811881 7.731186 7.628616 6.586100 5.536651 8.690376 7.160441 8.515320 6.725721 6.153837 9.016913 4.240230 2.356421 4.608197 4.882528 3.348973 5.000950 8.742683 8.011164 9.705570 8.539705 9.875719 9.964415 9.653296 10.923592 9.215485 8.502798 9.335203 10.210598 2.930328 2.936453 1.334770 5.192545 4.908332 5.723427 6.306679 2.151847 0.000000 5.940458 7.246733 8.262129 8.140442 6.975501 5.800886 9.283527 7.591342 9.077031 7.072624 5.295627 7.570363 4.478125 2.358923 4.555667 5.056728 3.294254 5.141894 7.106961 6.247260 7.973081 7.016292 8.629795 8.880955 8.501926 9.597718 7.731270 6.922478 8.044134 8.633756 3.031104 2.958719 1.330442 5.579411 5.723406 5.722883 6.753281 2.151929 2.160482 0.000000 C14H14BF6IN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,34,33,15,35,36,37,38,39,40,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s14;s13;s34;s34;s34;s33;s33;s33;/rC:.0094,3.0327,-1.1677;.2832,4.3899,-1.201;.4251,5.0809,.0006;.2834,4.3896,1.202;.0096,3.0324,1.1684;-.1202,2.3804,.0002;.6433,6.1507,.0007;.3832,4.8924,-2.1631;.3835,4.8918,2.1642;-.1231,2.418,2.0607;1.7073,-.1539,-.0003;4.7375,-1.7263,-.0002;-1.8891,-.4933,1.2659;-1.8894,-.493,-1.2659;-.3576,.8025,0;-1.0231,.4258,1.286;-1.0233,.4261,-1.2859;-.1234,2.4186,-2.0602;4.1843,-3.1144,-.0013;3.5674,-3.3068,-.8933;4.9937,-3.8747,-.0016;3.5669,-3.308,.8903;5.2407,-1.1561,1.2862;5.3271,-.0586,1.2399;4.5819,-1.4135,2.1308;6.2498,-1.5458,1.5377;5.2418,-1.1546,-1.2855;4.5836,-1.411,-2.131;5.3282,-.0572,-1.2379;6.2511,-1.5441,-1.5366;-2.3316,-1.1946,0;-3.008,-2.1905,-.0001;-2.5669,-.932,-2.5651;-2.5663,-.9327,2.5652;-3.8935,-.8436,2.4544;-2.2552,-2.1919,2.8613;-2.1899,-.1647,3.5801;-2.1907,-.1637,-3.5799;-3.894,-.8429,-2.454;-2.2558,-2.1912,-2.8616; 0.1601520 0.1099836 0.1026352 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 467 467 467 467 467 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 40 MxSgA2= 40. 1 0.7552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C N H H H H I C C C B N N H C H H H C H H H C H H H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 13 13 19 19 19 19 19 19 0.00044 -0.00033 0.00042 -0.00033 0.00044 -0.00174 -0.00003 0.00002 0.00001 -0.00003 0.00004 0.21624 0.00148 0.00154 0.00831 -0.00161 -0.00171 -0.00003 -0.03801 0.00579 0.02447 0.00568 -0.03816 0.00555 0.00592 0.02447 -0.03818 0.00581 0.00565 0.02446 -0.00153 0.00239 -0.00039 -0.00041 0.00024 0.00025 -0.00001 0.00013 -0.00002 0.00032 0.49084 -0.36623 0.47089 -0.36601 0.49051 -0.56249 -0.14744 0.06723 0.06703 -0.14936 0.03353 243.09924 1.66462 1.72908 11.92406 -0.52168 -0.55318 -0.14982 -42.73604 25.88909 109.37230 25.40495 -42.90244 24.80316 26.46676 109.36063 -42.92101 25.98823 25.25584 109.31607 -1.71838 -1.44690 -0.44040 -0.46538 1.01324 1.03430 -0.03449 0.53821 -0.06836 1.34614 0.17514 -0.13068 0.16802 -0.13060 0.17503 -0.20071 -0.05261 0.02399 0.02392 -0.05330 0.01196 86.74386 0.59398 0.61698 4.25480 -0.18615 -0.19739 -0.05346 -15.24928 9.23787 39.02676 9.06512 -15.30866 8.85038 9.44400 39.02259 -15.31528 9.27325 9.01191 39.00669 -0.61316 -0.51629 -0.15715 -0.16606 0.36155 0.36907 -0.01231 0.19205 -0.02439 0.48034 0.16373 -0.12216 0.15707 -0.12209 0.16362 -0.18763 -0.04918 0.02243 0.02236 -0.04982 0.01118 81.08918 0.55526 0.57676 3.97744 -0.17401 -0.18452 -0.04997 -14.25521 8.63567 36.48267 8.47418 -14.31071 8.27344 8.82836 36.47878 -14.31691 8.66874 8.42444 36.46392 -0.57319 -0.48263 -0.14690 -0.15523 0.33798 0.34501 -0.01150 0.17953 -0.02280 0.44903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.002163 -0.001052 0.002000 -0.001053 0.002165 -0.001967 -0.000091 -0.000094 -0.000095 0.000143 0.000498 0.694067 0.002760 0.002815 0.008087 -0.003999 -0.004291 0.000143 -0.006123 -0.002592 -0.005446 -0.001637 -0.002165 -0.005227 -0.008439 0.001106 0.000196 -0.008297 -0.004132 0.003515 -0.001906 0.025752 0.000528 0.000538 0.000788 0.000392 0.000404 -0.000047 0.000432 -0.000392 -0.000578 0.000820 -0.000487 0.000821 -0.000578 0.000628 0.000469 0.000326 0.000327 0.000079 0.000075 -0.173139 0.000908 0.000901 -0.001952 0.000607 0.000445 0.000077 0.016222 0.005353 0.014057 0.008860 -0.008623 0.001940 -0.008471 -0.007619 -0.005841 -0.007081 0.006816 -0.006249 0.001229 -0.012284 -0.000330 -0.000327 -0.000608 -0.000257 -0.000216 -0.000579 -0.000046 -0.001097 -0.001585 0.000232 -0.001513 0.000232 -0.001587 0.001339 -0.000378 -0.000232 -0.000232 -0.000221 -0.000574 -0.520928 -0.003668 -0.003716 -0.006135 0.003392 0.003846 -0.000221 -0.010099 -0.002760 -0.008611 -0.007222 0.010789 0.003287 0.016910 0.006513 0.005645 0.015379 -0.002685 0.002734 0.000678 -0.013468 -0.000199 -0.000211 -0.000181 -0.000134 -0.000188 0.000626 -0.000386 0.001489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.001458 -0.000001 -0.001264 -0.000001 -0.001454 0.000689 -0.000189 -0.000300 -0.000300 -0.000642 -0.000565 -0.649979 -0.006210 -0.006388 -0.007233 0.005847 0.006297 -0.000643 0.003122 0.008176 -0.000979 0.009988 0.000806 0.004734 -0.000989 -0.000574 0.003853 -0.000502 0.007077 0.002032 0.001374 -0.005806 -0.000192 -0.000179 0.000361 0.000695 -0.000318 -0.000242 -0.000285 -0.000012 0.000008 0.000099 -0.000000 -0.000097 -0.000025 0.000000 -0.000000 0.000114 -0.000114 -0.000330 -0.000014 0.000972 0.001437 -0.001640 0.000035 -0.001078 0.001018 0.000331 0.000601 0.005389 0.000077 -0.003089 0.010402 0.005216 -0.001015 0.010152 -0.011026 -0.002052 -0.004503 -0.010265 0.000040 0.000317 0.000322 -0.000302 -0.000977 -0.000907 -0.000364 0.000469 0.000205 0.000671 -0.000139 -0.000104 0.000000 0.000104 0.000143 -0.000003 0.000001 -0.000142 0.000143 0.000264 0.000005 -0.000503 -0.001706 0.001904 -0.000026 0.000280 -0.000159 -0.000262 0.003006 0.009901 0.002417 -0.006247 0.004775 0.012033 0.000653 0.001928 -0.007843 -0.005862 -0.010498 -0.004369 -0.000008 -0.000079 -0.000122 0.000095 -0.000328 -0.000724 0.000233 -0.000263 -0.000131 0.000422 0.1015 0.2688 0.9578 0.3844 0.8774 -0.287 0.9176 -0.3973 0.0143 -0.0016 -0.0012 0.0028 -0.218 -0.157 0.375 -0.078 -0.056 0.134 -0.073 -0.052 0.125 1 C 13 0.9971 -0.0036 -0.0763 0.0758 0.1703 0.9825 -0.0095 0.9854 -0.1701 -0.0011 2.0E-4 8.0E-4 -0.142 0.03 0.112 -0.051 0.011 0.04 -0.047 0.01 0.038 2 C 13 -1.0E-4 -5.0E-4 1.0 0.3865 0.9223 5.0E-4 0.9223 -0.3865 -1.0E-4 -0.0015 -0.001 0.0025 -0.203 -0.136 0.339 -0.072 -0.049 0.121 -0.068 -0.046 0.113 3 C 13 0.9972 -0.0035 0.0752 -0.0747 -0.1703 0.9826 -0.0093 0.9854 0.1701 -0.0011 2.0E-4 8.0E-4 -0.142 0.03 0.113 -0.051 0.011 0.04 -0.047 0.01 0.038 4 C 13 -0.0946 -0.2634 0.96 0.3855 0.8794 0.2793 0.9179 -0.3965 -0.0183 -0.0016 -0.0012 0.0028 -0.218 -0.157 0.375 -0.078 -0.056 0.134 -0.073 -0.052 0.125 5 C 13 0.9704 -0.2417 -2.0E-4 0.2417 0.9703 0.006 -0.0012 -0.0059 1.0 -0.0021 8.0E-4 0.0013 -0.082 0.031 0.052 -0.029 0.011 0.018 -0.028 0.01 0.017 6 N 14 7.0E-4 -5.0E-4 1.0 0.9564 0.2922 -5.0E-4 -0.2922 0.9564 7.0E-4 -4.0E-4 -1.0E-4 5.0E-4 -0.202 -0.079 0.281 -0.072 -0.028 0.1 -0.067 -0.026 0.094 7 H 1 -0.5958 -0.105 0.7962 0.6594 0.502 0.5596 -0.4585 0.8585 -0.2299 -3.0E-4 -2.0E-4 5.0E-4 -0.16 -0.12 0.28 -0.057 -0.043 0.1 -0.053 -0.04 0.093 8 H 1 0.5979 0.1049 0.7947 0.658 0.5019 -0.5613 -0.4578 0.8585 0.231 -3.0E-4 -2.0E-4 5.0E-4 -0.16 -0.12 0.28 -0.057 -0.043 0.1 -0.053 -0.04 0.093 9 H 1 0.7209 0.6643 0.1976 0.1055 -0.3869 0.9161 0.685 -0.6395 -0.3489 -5.0E-4 -4.0E-4 9.0E-4 -0.288 -0.198 0.486 -0.103 -0.071 0.173 -0.096 -0.066 0.162 10 H 1 0.017 0.007 0.9998 0.5696 0.8218 -0.0154 0.8217 -0.5698 -0.01 -6.0E-4 -3.0E-4 9.0E-4 -0.062 -0.034 0.096 -0.022 -0.012 0.034 -0.021 -0.011 0.032 11 I 127 -0.1117 -0.2074 0.9719 0.4583 0.857 0.2356 0.8817 -0.4717 7.0E-4 -0.5209 -0.5209 1.0418 -69.904 -69.895 139.8 -24.944 -24.94 49.884 -23.318 -23.315 46.632 12 C 13 0.4952 0.7077 0.504 -0.4517 -0.2859 0.8451 0.7422 -0.6461 0.1781 -0.0047 -0.0039 0.0085 -0.624 -0.518 1.142 -0.223 -0.185 0.408 -0.208 -0.173 0.381 13 C 13 0.4878 0.7125 -0.5044 0.4637 0.2781 0.8412 0.7396 -0.6442 -0.1947 -0.0048 -0.004 0.0088 -0.647 -0.535 1.182 -0.231 -0.191 0.422 -0.216 -0.179 0.394 14 C 13 0.0054 0.0155 0.9999 0.4636 0.8859 -0.0162 0.886 -0.4636 0.0024 -0.0061 -0.0057 0.0119 -1.051 -0.982 2.033 -0.375 -0.35 0.725 -0.35 -0.328 0.678 15 B 11 0.8247 -0.5582 0.0911 0.0928 0.2924 0.9518 0.558 0.7764 -0.293 -0.0081 0.0034 0.0047 -0.311 0.13 0.181 -0.111 0.046 0.065 -0.104 0.043 0.061 16 N 14 0.8213 -0.5657 -0.0737 -0.1619 -0.355 0.9207 0.547 0.7443 0.3832 -0.0087 0.0037 0.005 -0.336 0.144 0.192 -0.12 0.051 0.069 -0.112 0.048 0.064 17 N 14 0.7207 0.6627 -0.2037 -0.1011 0.3911 0.9148 0.6859 -0.6387 0.3488 -5.0E-4 -4.0E-4 9.0E-4 -0.289 -0.197 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0.018987517 0.007051736 0.008174972 0.075348730 0.011483348 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7551 0.7551 0.7551 0.7551 0.7551 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 open 1 1 1 -1701.65994256433 -1701.65995367278 -0.000011108455 -1701.65995423609 -0.000000563301 -1701.65995424236 -0.000000006271 -1701.65995424476 -0.000000002401 -1701.65995424491 -0.000000000150 -1701.65995424491 -0.000000000005 -1701.65995424 7 0.7552 1.506108901560e+03 -9.459246852276e+03 3.485510624330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572405054 LenY= 1572180852 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. 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 14 1 1 1 1 127 12 12 12 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 12 16 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 126.9004000 12.0000000 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 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 5 0 0 0 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 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 5830.0000000 3.6000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 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_p_tBuI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 19 23 23 23 27 27 27 31 33 33 33 34 34 34 2 6 18 3 8 4 7 5 9 6 10 15 12 15 19 23 27 16 31 34 17 31 33 16 17 20 21 22 24 25 26 28 29 30 32 38 39 40 35 36 37 1.385 1.344 1.0915 1.3934 1.09 1.3934 1.0918 1.385 1.09 1.344 1.0915 1.5957 3.4139 2.2756 1.4943 1.4944 1.4944 1.263 1.5133 1.5296 1.263 1.5133 1.5296 1.4961 1.4961 1.1016 1.1105 1.1016 1.1018 1.1017 1.1106 1.1017 1.1018 1.1106 1.2039 1.3273 1.3348 1.3304 1.3348 1.3304 1.3273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 19 19 23 16 16 31 17 17 31 6 6 6 11 11 16 13 14 12 12 12 20 20 21 12 12 12 24 24 25 12 12 12 28 28 29 13 13 14 14 14 14 38 38 39 13 13 13 35 35 36 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 14 14 14 15 15 15 15 15 15 16 17 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 6 18 18 3 8 8 4 7 7 5 9 9 6 10 10 5 15 15 19 23 27 23 27 27 31 34 34 31 33 33 11 16 17 16 17 17 15 15 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 14 32 32 38 39 40 39 40 40 35 36 37 36 37 37 121.0343 123.7619 115.2024 119.0379 119.4108 121.5513 119.1543 120.4229 120.4228 119.0379 121.5513 119.4108 121.0344 123.7621 115.2021 120.7007 119.6142 119.6132 95.6952 97.0728 97.081 118.6694 118.6677 118.7352 123.4356 119.9436 116.6125 123.4363 119.9424 116.613 106.2947 108.3651 108.3654 107.331 107.3315 118.5223 118.331 118.33 111.7273 111.4755 111.7278 106.7614 108.111 106.7624 111.7366 111.6807 111.5285 108.1701 106.7238 106.7246 111.6806 111.7368 111.5283 108.1702 106.7245 106.724 113.5433 123.2072 123.2062 110.9597 110.5194 110.9404 107.8666 108.1295 108.3136 110.5201 110.9396 110.9597 108.314 107.8669 108.1291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 12 12 11 11 15 15 40 40 -1 -2 177.9972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1311 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 18 18 2 2 18 18 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 19 19 19 23 23 23 27 27 27 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 23 31 34 16 16 34 34 16 16 16 31 31 31 31 33 17 17 33 33 17 17 17 31 31 31 6 11 17 6 11 16 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 16 16 31 31 31 31 34 34 34 34 34 34 17 17 31 31 31 31 33 33 33 33 33 33 16 16 16 17 17 17 3 8 3 8 5 15 5 15 4 7 4 7 5 9 5 9 6 10 6 10 1 15 1 15 11 16 17 11 16 17 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 15 14 32 14 32 35 36 37 35 36 37 15 15 13 32 13 32 38 39 40 38 39 40 13 13 13 14 14 14 0.0161 179.989 179.5585 -0.4686 0.185 -176.7197 -179.3945 3.7008 -0.2125 179.8599 179.8152 -0.1125 0.2125 -179.8151 -179.8598 0.1125 -0.0162 -179.5586 -179.9891 0.4684 -0.1849 176.7198 179.3947 -3.7007 88.4679 -156.441 -26.6239 -88.4707 26.6203 156.4375 -179.9659 63.8217 -63.7474 60.2682 -55.9442 176.4867 -60.199 -176.4114 56.0195 60.627 179.9925 -60.6404 161.9045 -78.73 40.6371 -40.6597 78.7058 -161.9271 -61.8627 59.454 178.7772 -162.3381 -41.0213 78.3019 40.2415 161.5582 -79.1185 -59.4565 61.8604 -178.7793 41.0232 162.3401 -78.2996 -161.556 -40.2391 79.1212 -2.6544 178.4299 -13.2869 169.0381 165.6623 -12.0127 124.489 -115.3482 4.8735 -54.499 65.6638 -174.1145 2.6534 -178.43 13.2874 -169.0375 -165.6625 12.0126 -4.8736 -124.4884 115.3492 174.1151 54.5004 -65.6621 143.569 -102.0192 19.6333 -143.5682 102.0195 -19.6327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00016 0.00088 0.00089 0.00095 0.00259 0.00426 0.00472 0.00488 0.00557 0.00596 0.00620 0.00652 0.00714 0.00884 0.01109 0.01366 0.01705 0.01765 0.01773 0.01836 0.02159 0.02324 0.02516 0.02623 0.02780 0.03159 0.03213 0.04153 0.04225 0.04231 0.04297 0.04335 0.04453 0.04458 0.04598 0.05562 0.07136 0.08490 0.08579 0.10890 0.11573 0.11730 0.11741 0.11946 0.12182 0.12205 0.12280 0.12457 0.12742 0.12938 0.13143 0.13491 0.13495 0.13614 0.13908 0.14105 0.14231 0.15023 0.15100 0.15659 0.15674 0.18335 0.19236 0.19607 0.19790 0.20510 0.21160 0.21665 0.22994 0.22999 0.23819 0.23876 0.24471 0.25823 0.26456 0.27477 0.28195 0.28387 0.30699 0.30794 0.30824 0.30938 0.31390 0.32816 0.32840 0.33259 0.33892 0.33997 0.34174 0.34212 0.34372 0.34399 0.35505 0.36744 0.37116 0.37170 0.37464 0.37696 0.39626 0.39761 0.40270 0.40507 0.40551 0.41375 0.45222 0.46341 0.51401 0.53756 0.56904 0.57031 0.57136 0.69453 0.79725 0.92922 Angle between quadratic step and forces= 80.66 degrees. 1 2 0.00027752 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.61727 2.53981 2.06262 2.63306 2.05978 2.63306 2.06313 2.61726 2.05978 2.53981 2.06263 3.01540 6.45138 4.30033 2.82372 2.82399 2.82399 2.38669 2.85977 2.89058 2.38670 2.85978 2.89058 2.82726 2.82727 2.08164 2.09856 2.08164 2.08210 2.08184 2.09878 2.08184 2.08210 2.09878 2.27508 2.50825 2.52235 2.51417 2.52233 2.51418 2.50825 2.11245 2.16005 2.01066 2.07760 2.08411 2.12147 2.07963 2.10178 2.10177 2.07760 2.12147 2.08411 2.11245 2.16006 2.01066 2.10662 2.08766 2.08764 1.67020 1.69424 1.69438 2.07117 2.07114 2.07232 2.15436 2.09341 2.03527 2.15437 2.09339 2.03528 1.85519 1.89133 1.89133 1.87328 1.87329 2.06860 2.06527 2.06525 1.95001 1.94561 1.95002 1.86334 1.88689 1.86336 1.95017 1.94920 1.94654 1.88792 1.86268 1.86270 1.94919 1.95018 1.94654 1.88793 1.86269 1.86269 1.98171 2.15037 2.15035 1.93661 1.92893 1.93628 1.88263 1.88722 1.89043 1.92894 1.93626 1.93661 1.89044 1.88263 1.88721 3.10664 3.10897 0.00028 3.14140 3.13389 -0.00818 0.00323 -3.08434 -3.13103 0.06459 -0.00371 3.13915 3.13837 -0.00196 0.00371 -3.13837 -3.13915 0.00196 -0.00028 -3.13389 -3.14140 0.00818 -0.00323 3.08434 3.13103 -0.06459 1.54406 -2.73041 -0.46467 -1.54411 0.46461 2.73035 -3.14100 1.11390 -1.11260 1.05188 -0.97641 3.08027 -1.05067 -3.07896 0.97772 1.05814 3.14146 -1.05837 2.82577 -1.37410 0.70925 -0.70965 1.37367 -2.82616 -1.07971 1.03767 3.12025 -2.83333 -0.71596 1.36663 0.70235 2.81972 -1.38088 -1.03771 1.07967 -3.12029 0.71599 2.83337 -1.36659 -2.81968 -0.70230 1.38093 -0.04633 3.11419 -0.23190 2.95027 2.89135 -0.20966 2.17274 -2.01321 0.08506 -0.95119 1.14605 -3.03887 0.04631 -3.11419 0.23191 -2.95026 -2.89136 0.20966 -0.08506 -2.17273 2.01322 3.03888 0.95121 -1.14602 2.50575 -1.78057 0.34267 -2.50574 1.78058 -0.34266 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00007 0.00006 0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00010 0.00011 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00019 0.00013 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00024 0.00015 0.00019 0.00025 0.00016 0.00020 0.00021 0.00012 0.00017 0.00013 0.00015 0.00013 0.00020 0.00021 0.00020 0.00021 0.00023 0.00021 -0.00009 -0.00009 -0.00010 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 0.00011 0.00011 0.00011 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00002 0.00002 0.00001 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 0.00003 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00010 0.00009 0.00008 0.00007 0.00006 0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 2.61726 2.53981 2.06262 2.63306 2.05978 2.63306 2.06313 2.61726 2.05978 2.53981 2.06262 3.01538 6.45138 4.30033 2.82373 2.82399 2.82399 2.38669 2.85978 2.89058 2.38669 2.85978 2.89058 2.82727 2.82727 2.08164 2.09856 2.08164 2.08210 2.08184 2.09878 2.08184 2.08210 2.09878 2.27507 2.50825 2.52233 2.51419 2.52233 2.51419 2.50825 2.11245 2.16006 2.01066 2.07760 2.08411 2.12147 2.07963 2.10178 2.10178 2.07760 2.12147 2.08411 2.11245 2.16005 2.01066 2.10662 2.08765 2.08766 1.67010 1.69435 1.69436 2.07116 2.07116 2.07233 2.15436 2.09340 2.03528 2.15436 2.09340 2.03528 1.85520 1.89134 1.89133 1.87328 1.87328 2.06860 2.06526 2.06526 1.95002 1.94562 1.95002 1.86335 1.88689 1.86335 1.95017 1.94919 1.94654 1.88792 1.86269 1.86269 1.94919 1.95017 1.94654 1.88793 1.86269 1.86268 1.98171 2.15036 2.15036 1.93661 1.92894 1.93627 1.88263 1.88721 1.89043 1.92894 1.93627 1.93661 1.89043 1.88263 1.88721 3.10644 3.10911 0.00028 3.14140 3.13389 -0.00818 0.00322 -3.08435 -3.13103 0.06458 -0.00371 3.13915 3.13837 -0.00196 0.00371 -3.13837 -3.13915 0.00196 -0.00028 -3.13389 -3.14140 0.00818 -0.00322 3.08435 3.13103 -0.06458 1.54409 -2.73037 -0.46464 -1.54408 0.46465 2.73039 -3.14076 1.11405 -1.11241 1.05212 -0.97625 3.08047 -1.05046 -3.07884 0.97789 1.05827 -3.14158 -1.05824 2.82596 -1.37389 0.70945 -0.70943 1.37390 -2.82595 -1.07980 1.03758 3.12015 -2.83337 -0.71600 1.36658 0.70229 2.81966 -1.38094 -1.03760 1.07978 -3.12018 0.71598 2.83335 -1.36660 -2.81968 -0.70231 1.38092 -0.04634 3.11418 -0.23187 2.95029 2.89137 -0.20966 2.17265 -2.01330 0.08497 -0.95127 1.14597 -3.03895 0.04634 -3.11419 0.23187 -2.95029 -2.89137 0.20966 -0.08496 -2.17264 2.01330 3.03895 0.95127 -1.14597 2.50576 -1.78055 0.34267 -2.50576 1.78055 -0.34267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001044 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.447855e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 19 23 23 23 27 27 27 31 33 33 33 34 34 34 2 6 18 3 8 4 7 5 9 6 10 15 12 15 19 23 27 16 31 34 17 31 33 16 17 20 21 22 24 25 26 28 29 30 32 38 39 40 35 36 37 1.385 1.344 1.0915 1.3934 1.09 1.3934 1.0918 1.385 1.09 1.344 1.0915 1.5957 3.4139 2.2756 1.4943 1.4944 1.4944 1.263 1.5133 1.5296 1.263 1.5133 1.5296 1.4961 1.4961 1.1016 1.1105 1.1016 1.1018 1.1017 1.1106 1.1017 1.1018 1.1106 1.2039 1.3273 1.3348 1.3304 1.3348 1.3304 1.3273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 19 19 23 16 16 31 17 17 31 6 6 6 11 11 16 13 14 12 12 12 20 20 21 12 12 12 24 24 25 12 12 12 28 28 29 13 13 14 14 14 14 38 38 39 13 13 13 35 35 36 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 14 14 14 15 15 15 15 15 15 16 17 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 6 18 18 3 8 8 4 7 7 5 9 9 6 10 10 5 15 15 19 23 27 23 27 27 31 34 34 31 33 33 11 16 17 16 17 17 15 15 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 14 32 32 38 39 40 39 40 40 35 36 37 36 37 37 121.0343 123.7619 115.2024 119.0379 119.4108 121.5513 119.1543 120.4229 120.4228 119.0379 121.5513 119.4108 121.0344 123.7621 115.2021 120.7007 119.6142 119.6132 95.6952 97.0728 97.081 118.6694 118.6677 118.7352 123.4356 119.9436 116.6125 123.4363 119.9424 116.613 106.2947 108.3651 108.3654 107.331 107.3315 118.5223 118.331 118.33 111.7273 111.4755 111.7278 106.7614 108.111 106.7624 111.7366 111.6807 111.5285 108.1701 106.7238 106.7246 111.6806 111.7368 111.5283 108.1702 106.7245 106.724 113.5433 123.2072 123.2062 110.9597 110.5194 110.9404 107.8666 108.1295 108.3136 110.5201 110.9396 110.9597 108.314 107.8669 108.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 12 11 15 40 -1 177.9972 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 18 18 2 2 18 18 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 19 19 19 23 23 23 27 27 27 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 23 31 34 16 16 34 34 16 16 16 31 31 31 31 33 17 17 33 33 17 17 17 31 31 31 6 11 17 6 11 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 16 16 31 31 31 31 34 34 34 34 34 34 17 17 31 31 31 31 33 33 33 33 33 33 16 16 16 17 17 3 8 3 8 5 15 5 15 4 7 4 7 5 9 5 9 6 10 6 10 1 15 1 15 11 16 17 11 16 17 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 15 14 32 14 32 35 36 37 35 36 37 15 15 13 32 13 32 38 39 40 38 39 40 13 13 13 14 14 0.0161 179.989 179.5585 -0.4686 0.185 -176.7197 -179.3945 3.7008 -0.2125 179.8599 179.8152 -0.1125 0.2125 -179.8151 -179.8598 0.1125 -0.0162 -179.5586 -179.9891 0.4684 -0.1849 176.7198 179.3947 -3.7007 88.4679 -156.441 -26.6239 -88.4707 26.6203 156.4375 -179.9659 63.8217 -63.7474 60.2682 -55.9442 176.4867 -60.199 -176.4114 56.0195 60.627 -180.0075 -60.6404 161.9045 -78.73 40.6371 -40.6597 78.7058 -161.9271 -61.8627 59.454 178.7772 -162.3381 -41.0213 78.3019 40.2415 161.5582 -79.1185 -59.4565 61.8604 -178.7793 41.0232 162.3401 -78.2996 -161.556 -40.2391 79.1212 -2.6544 178.4299 -13.2869 169.0381 165.6623 -12.0127 124.489 -115.3482 4.8735 -54.499 65.6638 -174.1145 2.6534 -178.43 13.2874 -169.0375 -165.6625 12.0126 -4.8736 -124.4884 115.3492 174.1151 54.5004 -65.6621 143.569 -102.0192 19.6333 -143.5682 102.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 473 A 446 A 446 790 473 106 105 2765.9966932809 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0293211403 0.000000 1.384997 0.000000 2.394379 1.393354 0.000000 2.744416 2.403011 1.393354 0.000000 2.336069 2.744414 2.394378 1.384997 0.000000 1.344011 2.375695 2.755025 2.375695 1.344009 0.000000 3.389524 2.161940 1.091759 2.161940 3.389523 3.846783 0.000000 2.142185 1.089989 2.172305 3.403931 3.833789 3.353118 2.516578 0.000000 3.833791 3.403931 2.172305 1.089989 2.142185 3.353118 2.516578 4.327350 0.000000 3.289107 3.833088 3.411150 2.188569 1.091494 2.060834 4.331721 4.921348 2.527211 0.000000 3.794725 4.910808 5.389568 4.910824 3.794745 3.124481 6.393706 5.647656 5.647682 3.770006 0.000000 6.809276 7.661017 8.058270 7.660864 6.809108 6.361027 8.877464 8.212547 8.212290 6.711858 3.413925 0.000000 4.686106 5.886504 6.166756 5.344778 4.005597 3.604065 7.221936 6.776952 5.913585 3.496581 3.827830 6.858218 0.000000 4.005651 5.344829 6.166773 5.886484 4.686071 3.604067 7.221956 5.913661 6.776914 4.760196 3.827841 6.858454 2.531777 0.000000 2.544035 3.837050 4.349449 3.837041 2.544022 1.595681 5.441029 4.685629 4.685616 2.628931 2.275636 5.688184 2.372119 2.372115 0.000000 3.725937 4.858612 5.041819 4.174416 2.806140 2.507774 6.099432 5.815860 4.763886 2.319281 3.073322 6.282530 1.262983 2.847181 1.496119 0.000000 2.806187 4.174461 5.041845 4.858616 3.725929 2.507785 6.099460 4.763944 5.815855 3.997204 3.073337 6.282787 2.847198 1.262986 1.496126 2.571853 0.000000 1.091494 2.188567 3.411148 3.833089 3.289108 2.060838 4.331719 2.527207 4.921349 4.120971 3.769976 6.712163 4.760270 3.496683 2.628959 3.997238 2.319360 0.000000 7.521754 8.542396 9.016367 8.542513 7.521882 6.980078 9.918654 9.123081 9.123279 7.308443 3.860069 1.494251 6.735103 6.734993 5.997587 6.427008 6.426886 7.308215 0.000000 7.274861 8.373776 9.001516 8.626099 7.556028 6.836754 9.939481 8.886973 9.311432 7.424294 3.768076 2.159834 6.507771 6.150793 5.752409 6.305070 5.929883 6.911161 1.101559 0.000000 8.597381 9.588074 10.053623 9.588218 8.597537 8.079507 10.928561 10.138583 10.138829 8.368607 4.964374 2.163569 7.772604 7.772464 7.107254 7.506914 7.506761 8.368329 1.110511 1.775452 0.000000 7.556171 8.626384 9.002061 8.374479 7.275466 6.837053 9.940089 9.311606 8.887849 6.911881 3.768271 2.159838 6.150754 6.507255 5.752479 5.930092 6.304758 7.424185 1.101556 1.783611 1.775461 0.000000 7.136784 7.843517 7.983919 7.438829 6.702341 6.549775 8.727922 8.489829 7.806408 6.491903 3.891586 1.494390 7.160543 7.601989 6.068888 6.460419 6.953918 7.262984 2.570714 3.489431 3.018304 2.754829 0.000000 6.605396 7.154645 7.209800 6.725143 6.151091 6.095843 7.875865 7.780505 7.056980 6.042624 3.827613 2.160257 7.229356 7.651493 5.881794 6.368835 6.851511 6.836423 3.490593 4.265936 4.026728 3.712007 1.101800 0.000000 7.180227 7.953519 7.999599 7.281124 6.449598 6.406409 8.790064 8.708065 7.575191 6.068131 3.793581 2.159460 6.593010 7.366216 5.818001 5.959176 6.817326 7.374917 2.756252 3.709374 3.282421 2.481601 1.101662 1.784559 0.000000 8.199066 8.850640 8.955665 8.422582 7.748335 7.639121 9.645256 9.463839 8.732079 7.523312 4.993751 2.164439 8.211168 8.672628 7.178951 7.539593 8.047354 8.323481 3.015831 4.025746 3.061157 3.274497 1.110625 1.775304 1.775202 0.000000 6.702592 7.438811 7.983486 7.842896 7.136372 6.549816 8.727356 7.806545 8.488952 7.262451 3.891772 1.494390 7.602386 7.161784 6.069281 6.954026 6.461449 6.492569 2.570691 2.754914 3.018092 3.489464 2.571708 2.754289 3.489078 3.023205 0.000000 6.449595 7.280695 7.998841 7.952792 7.179863 6.406440 8.789092 7.574765 8.707146 7.374620 3.793863 2.159459 7.367287 6.594744 5.818644 6.817935 5.960468 6.068532 2.756227 2.481685 3.282119 3.709485 3.489073 3.707329 4.261755 4.031556 1.101662 0.000000 6.151604 6.725357 7.209367 7.153830 6.604802 6.095923 7.875288 7.057502 7.779296 6.835571 3.827832 2.160259 7.651719 7.230783 5.882223 6.851436 6.370116 6.043735 3.490583 3.712042 4.026572 4.266007 2.754279 2.477777 3.707341 3.281630 1.101800 1.784560 0.000000 7.748641 8.422614 8.955222 8.849965 8.198612 7.639170 9.644666 8.732305 9.462858 8.322871 4.993922 2.164436 8.672998 8.212488 7.179346 8.047422 7.540684 7.524074 3.015784 3.274663 3.060880 4.025669 3.023222 3.281681 4.031563 3.074351 1.110625 1.775201 1.775306 0.000000 4.971270 6.282234 6.854297 6.282195 4.971222 4.203665 7.924813 7.007125 7.007060 4.708992 4.170771 7.089060 1.513327 1.513329 2.807986 2.447762 2.447775 4.709086 6.792802 6.329071 7.800201 6.328636 7.680826 7.841159 7.237670 8.725148 7.681784 7.239328 7.842101 8.726141 0.000000 6.144097 7.454984 8.041157 7.454944 6.144050 5.406736 9.105353 8.145302 8.145235 5.814446 5.136289 7.759390 2.394829 2.394819 3.997816 3.526881 3.526882 5.814538 7.251361 6.728984 8.177032 6.728374 8.412207 8.692342 7.921501 9.406762 8.413323 7.923443 8.693420 9.407936 1.203921 0.000000 4.930395 6.189272 7.189593 7.115800 6.024359 4.851735 8.188601 6.541244 8.061471 6.212293 5.044991 7.782254 3.915153 1.529631 3.803835 4.365505 2.421454 4.177548 7.544134 6.786983 8.508431 7.430224 8.708646 8.806598 8.566641 9.743893 7.915918 7.179659 8.053533 8.898801 2.589180 2.890947 0.000000 6.024395 7.115818 7.189570 6.189211 4.930340 4.851737 8.188572 8.061508 6.541150 4.177444 5.044978 7.781840 1.529630 3.915147 3.803842 2.421465 4.365519 6.212368 7.544338 7.431007 8.508696 6.787064 7.914245 8.051540 7.177495 8.896964 8.708816 8.567628 8.806458 9.743997 2.589170 2.890952 5.130241 0.000000 6.586163 7.628665 7.731186 6.811831 5.648951 5.536666 8.690372 8.515397 7.160350 5.000842 6.153824 9.016562 2.356422 4.240224 4.608208 3.348986 4.882546 6.725829 8.742837 8.540441 9.705776 8.011107 9.213883 9.333339 8.500653 10.208824 9.876059 9.654468 9.964495 10.923890 2.930312 2.936442 5.192544 1.334760 0.000000 6.975516 8.140441 8.262091 7.246664 5.940395 5.800872 9.283484 9.077048 7.591244 5.141792 5.295585 7.569852 2.358915 4.478116 4.555656 3.294250 5.056730 7.072677 7.107170 7.017287 7.973362 6.247210 7.729300 8.041858 6.919885 8.631586 8.629972 8.503046 8.880779 9.597819 3.031097 2.958737 5.579415 1.330448 2.160485 0.000000 6.132052 7.051251 6.867881 5.702113 4.568954 4.855592 7.792483 8.073360 5.847601 3.640099 5.292217 7.952787 2.356700 4.866376 4.136382 2.640687 5.038632 6.538909 7.884017 7.939232 8.842949 7.089244 7.839579 7.873634 7.036835 8.792506 8.937810 8.947105 8.930128 9.966680 3.728022 4.194187 6.204386 1.327308 2.151844 2.151929 0.000000 4.569004 5.702178 6.867914 7.051243 6.132023 4.855586 7.792525 5.847703 8.073338 6.538845 5.292223 7.953340 4.866378 2.356700 4.136367 5.038611 2.640666 3.640191 7.883730 7.088838 8.842580 7.938450 8.938048 8.930787 8.946563 9.967033 7.841375 7.038899 7.875922 8.794512 3.728030 4.194181 1.327307 6.204385 6.306682 6.753278 7.160026 0.000000 5.649000 6.811881 7.731186 7.628616 6.586100 5.536651 8.690376 7.160441 8.515320 6.725721 6.153837 9.016913 4.240230 2.356421 4.608197 4.882528 3.348973 5.000950 8.742683 8.011164 9.705570 8.539705 9.875719 9.964415 9.653296 10.923592 9.215485 8.502798 9.335203 10.210598 2.930328 2.936453 1.334770 5.192545 4.908332 5.723427 6.306679 2.151847 0.000000 5.940458 7.246733 8.262129 8.140442 6.975501 5.800886 9.283527 7.591342 9.077031 7.072624 5.295627 7.570363 4.478125 2.358923 4.555667 5.056728 3.294254 5.141894 7.106961 6.247260 7.973081 7.016292 8.629795 8.880955 8.501926 9.597718 7.731270 6.922478 8.044134 8.633756 3.031104 2.958719 1.330442 5.579411 5.723406 5.722883 6.753281 2.151929 2.160482 0.000000 C14H14BF6IN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,34,33,15,35,36,37,38,39,40,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s14;s13;s34;s34;s34;s33;s33;s33;/rC:.0094,3.0327,-1.1677;.2832,4.3899,-1.201;.4251,5.0809,.0006;.2834,4.3896,1.202;.0096,3.0324,1.1684;-.1202,2.3804,.0002;.6433,6.1507,.0007;.3832,4.8924,-2.1631;.3835,4.8918,2.1642;-.1231,2.418,2.0607;1.7073,-.1539,-.0003;4.7375,-1.7263,-.0002;-1.8891,-.4933,1.2659;-1.8894,-.493,-1.2659;-.3576,.8025,0;-1.0231,.4258,1.286;-1.0233,.4261,-1.2859;-.1234,2.4186,-2.0602;4.1843,-3.1144,-.0013;3.5674,-3.3068,-.8933;4.9937,-3.8747,-.0016;3.5669,-3.308,.8903;5.2407,-1.1561,1.2862;5.3271,-.0586,1.2399;4.5819,-1.4135,2.1308;6.2498,-1.5458,1.5377;5.2418,-1.1546,-1.2855;4.5836,-1.411,-2.131;5.3282,-.0572,-1.2379;6.2511,-1.5441,-1.5366;-2.3316,-1.1946,0;-3.008,-2.1905,-.0001;-2.5669,-.932,-2.5651;-2.5663,-.9327,2.5652;-3.8935,-.8436,2.4544;-2.2552,-2.1919,2.8613;-2.1899,-.1647,3.5801;-2.1907,-.1637,-3.5799;-3.894,-.8429,-2.454;-2.2558,-2.1912,-2.8616; 0.1601520 0.1099836 0.1026352 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1701.65995424495 -1701.65995424 1 0.7552 1.506108898602e+03 -9.459246842476e+03 3.485510617488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572405054 LenY= 1572180852 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. 0.7552 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12117 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.18D-14 1.00D-09 XBig12= 2.43D+02 6.34D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.18D-14 1.00D-09 XBig12= 2.90D+01 1.37D+00. 120 vectors produced by pass 2 Test12= 7.18D-14 1.00D-09 XBig12= 1.46D+00 2.01D-01. 120 vectors produced by pass 3 Test12= 7.18D-14 1.00D-09 XBig12= 3.86D-02 3.52D-02. 120 vectors produced by pass 4 Test12= 7.18D-14 1.00D-09 XBig12= 6.43D-04 3.63D-03. 120 vectors produced by pass 5 Test12= 7.18D-14 1.00D-09 XBig12= 6.15D-06 4.12D-04. 120 vectors produced by pass 6 Test12= 7.18D-14 1.00D-09 XBig12= 4.83D-08 4.33D-05. 80 vectors produced by pass 7 Test12= 7.18D-14 1.00D-09 XBig12= 4.28D-10 2.22D-06. 23 vectors produced by pass 8 Test12= 7.18D-14 1.00D-09 XBig12= 3.84D-12 1.88D-07. 3 vectors produced by pass 9 Test12= 7.18D-14 1.00D-09 XBig12= 4.44D-14 2.56D-08. 3 vectors produced by pass 10 Test12= 7.18D-14 1.00D-09 XBig12= 5.95D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 949 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.14 Bohr**3. 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AuxInfo=1/0/N:3,2,4,1,5,31,13,14,34,33,15,35,36,37,38,39,40,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s14;s13;s34;s34;s34;s33;s33;s33;/rC:2.5411,-1.1811,-1.1192;3.236,-2.3791,-1.126;3.5777,-2.9697,.0888;3.2154,-2.3376,1.2766;2.5211,-1.1407,1.2165;2.1959,-.5868,.0359;4.1234,-3.9151,.1098;3.5023,-2.838,-2.0782;3.4653,-2.7632,2.2484;2.2058,-.5775,2.0967;-.8521,.0988,-.0021;-4.1632,-.7328,-.0155;1.6049,2.7586,1.2392;1.6266,2.715,-1.2921;1.3278,.7517,.0053;1.5655,1.4969,1.2807;1.5876,1.4526,-1.2907;2.241,-.6487,-2.0235;-4.669,.6729,-.045;-4.3272,1.2105,-.9436;-5.779,.7054,-.0552;-4.3427,1.2424,.8396;-4.1728,-1.4711,1.2838;-3.5097,-2.3506,1.2582;-3.8572,-.8272,2.1201;-5.1888,-1.8439,1.5332;-4.151,-1.5172,-1.2874;-3.821,-.9036,-2.1408;-3.4887,-2.3951,-1.2191;-5.1627,-1.899,-1.5406;1.482,3.5551,-.0417;1.3283,4.7489,-.0636;1.8537,3.4704,-2.6026;1.8098,3.5588,2.5267;2.8635,4.3699,2.4107;.7397,4.3002,2.8011;2.0285,2.7518,3.5575;2.0899,2.6284,-3.6012;2.9056,4.2853,-2.4967;.7888,4.2016,-2.9207; Gaussian 16 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C14H14BF6IN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,34,33,15,35,36,37,38,39,40,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s14;s13;s34;s34;s34;s33;s33;s33;/rC:2.5411,-1.1811,-1.1192;3.236,-2.3791,-1.126;3.5777,-2.9697,.0888;3.2154,-2.3376,1.2766;2.5211,-1.1407,1.2165;2.1959,-.5868,.0359;4.1234,-3.9151,.1098;3.5023,-2.838,-2.0781;3.4653,-2.7632,2.2484;2.2058,-.5775,2.0967;-.8521,.0988,-.0021;-4.1632,-.7328,-.0155;1.6049,2.7586,1.2392;1.6266,2.715,-1.2921;1.3278,.7517,.0053;1.5655,1.4969,1.2807;1.5876,1.4526,-1.2907;2.241,-.6487,-2.0235;-4.669,.6729,-.045;-4.3272,1.2105,-.9436;-5.779,.7054,-.0552;-4.3427,1.2424,.8396;-4.1728,-1.4711,1.2838;-3.5097,-2.3506,1.2582;-3.8572,-.8272,2.1201;-5.1888,-1.8439,1.5332;-4.151,-1.5172,-1.2874;-3.821,-.9036,-2.1408;-3.4887,-2.3951,-1.2191;-5.1627,-1.899,-1.5406;1.482,3.5551,-.0417;1.3283,4.7489,-.0636;1.8537,3.4704,-2.6026;1.8098,3.5588,2.5267;2.8635,4.3699,2.4107;.7397,4.3002,2.8011;2.0285,2.7518,3.5575;2.0899,2.6284,-3.6012;2.9056,4.2853,-2.4967;.7888,4.2016,-2.9207; chk=6_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 14 1 1 1 1 127 12 12 12 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 12 16 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 126.9004000 12.0000000 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 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 5 0 0 0 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 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 5830.0000000 3.6000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 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_p_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1169 A 1021 A 1021 1622 1169 106 105 2765.9966932809 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0293211403 0.000000 1.384997 0.000000 2.394379 1.393354 0.000000 2.744416 2.403011 1.393354 0.000000 2.336069 2.744414 2.394378 1.384997 0.000000 1.344011 2.375695 2.755025 2.375695 1.344009 0.000000 3.389524 2.161940 1.091759 2.161940 3.389523 3.846783 0.000000 2.142185 1.089989 2.172305 3.403931 3.833789 3.353118 2.516578 0.000000 3.833791 3.403931 2.172305 1.089989 2.142185 3.353118 2.516578 4.327350 0.000000 3.289107 3.833088 3.411150 2.188569 1.091494 2.060834 4.331721 4.921348 2.527211 0.000000 3.794725 4.910808 5.389568 4.910824 3.794745 3.124481 6.393706 5.647656 5.647682 3.770006 0.000000 6.809276 7.661017 8.058270 7.660864 6.809108 6.361027 8.877464 8.212547 8.212290 6.711858 3.413925 0.000000 4.686106 5.886504 6.166756 5.344778 4.005597 3.604065 7.221936 6.776952 5.913585 3.496581 3.827830 6.858218 0.000000 4.005651 5.344829 6.166773 5.886484 4.686071 3.604067 7.221956 5.913661 6.776914 4.760196 3.827841 6.858454 2.531777 0.000000 2.544035 3.837050 4.349449 3.837041 2.544022 1.595681 5.441029 4.685629 4.685616 2.628931 2.275636 5.688184 2.372119 2.372115 0.000000 3.725937 4.858612 5.041819 4.174416 2.806140 2.507774 6.099432 5.815860 4.763886 2.319281 3.073322 6.282530 1.262983 2.847181 1.496119 0.000000 2.806187 4.174461 5.041845 4.858616 3.725929 2.507785 6.099460 4.763944 5.815855 3.997204 3.073337 6.282787 2.847198 1.262986 1.496126 2.571853 0.000000 1.091494 2.188567 3.411148 3.833089 3.289108 2.060838 4.331719 2.527207 4.921349 4.120971 3.769976 6.712163 4.760270 3.496683 2.628959 3.997238 2.319360 0.000000 7.521754 8.542396 9.016367 8.542513 7.521882 6.980078 9.918654 9.123081 9.123279 7.308443 3.860069 1.494251 6.735103 6.734993 5.997587 6.427008 6.426886 7.308215 0.000000 7.274861 8.373776 9.001516 8.626099 7.556028 6.836754 9.939481 8.886973 9.311432 7.424294 3.768076 2.159834 6.507771 6.150793 5.752409 6.305070 5.929883 6.911161 1.101559 0.000000 8.597381 9.588074 10.053623 9.588218 8.597537 8.079507 10.928561 10.138583 10.138829 8.368607 4.964374 2.163569 7.772604 7.772464 7.107254 7.506914 7.506761 8.368329 1.110511 1.775452 0.000000 7.556171 8.626384 9.002061 8.374479 7.275466 6.837053 9.940089 9.311606 8.887849 6.911881 3.768271 2.159838 6.150754 6.507255 5.752479 5.930092 6.304758 7.424185 1.101556 1.783611 1.775461 0.000000 7.136784 7.843517 7.983919 7.438829 6.702341 6.549775 8.727922 8.489829 7.806408 6.491903 3.891586 1.494390 7.160543 7.601989 6.068888 6.460419 6.953918 7.262984 2.570714 3.489431 3.018304 2.754829 0.000000 6.605396 7.154645 7.209800 6.725143 6.151091 6.095843 7.875865 7.780505 7.056980 6.042624 3.827613 2.160257 7.229356 7.651493 5.881794 6.368835 6.851511 6.836423 3.490593 4.265936 4.026728 3.712007 1.101800 0.000000 7.180227 7.953519 7.999599 7.281124 6.449598 6.406409 8.790064 8.708065 7.575191 6.068131 3.793581 2.159460 6.593010 7.366216 5.818001 5.959176 6.817326 7.374917 2.756252 3.709374 3.282421 2.481601 1.101662 1.784559 0.000000 8.199066 8.850640 8.955665 8.422582 7.748335 7.639121 9.645256 9.463839 8.732079 7.523312 4.993751 2.164439 8.211168 8.672628 7.178951 7.539593 8.047354 8.323481 3.015831 4.025746 3.061157 3.274497 1.110625 1.775304 1.775202 0.000000 6.702592 7.438811 7.983486 7.842896 7.136372 6.549816 8.727356 7.806545 8.488952 7.262451 3.891772 1.494390 7.602386 7.161784 6.069281 6.954026 6.461449 6.492569 2.570691 2.754914 3.018092 3.489464 2.571708 2.754289 3.489078 3.023205 0.000000 6.449595 7.280695 7.998841 7.952792 7.179863 6.406440 8.789092 7.574765 8.707146 7.374620 3.793863 2.159459 7.367287 6.594744 5.818644 6.817935 5.960468 6.068532 2.756227 2.481685 3.282119 3.709485 3.489073 3.707329 4.261755 4.031556 1.101662 0.000000 6.151604 6.725357 7.209367 7.153830 6.604802 6.095923 7.875288 7.057502 7.779296 6.835571 3.827832 2.160259 7.651719 7.230783 5.882223 6.851436 6.370116 6.043735 3.490583 3.712042 4.026572 4.266007 2.754279 2.477777 3.707341 3.281630 1.101800 1.784560 0.000000 7.748641 8.422614 8.955222 8.849965 8.198612 7.639170 9.644666 8.732305 9.462858 8.322871 4.993922 2.164436 8.672998 8.212488 7.179346 8.047422 7.540684 7.524074 3.015784 3.274663 3.060880 4.025669 3.023222 3.281681 4.031563 3.074351 1.110625 1.775201 1.775306 0.000000 4.971270 6.282234 6.854297 6.282195 4.971222 4.203665 7.924813 7.007125 7.007060 4.708992 4.170771 7.089060 1.513327 1.513329 2.807986 2.447762 2.447775 4.709086 6.792802 6.329071 7.800201 6.328636 7.680826 7.841159 7.237670 8.725148 7.681784 7.239328 7.842101 8.726141 0.000000 6.144097 7.454984 8.041157 7.454944 6.144050 5.406736 9.105353 8.145302 8.145235 5.814446 5.136289 7.759390 2.394829 2.394819 3.997816 3.526881 3.526882 5.814538 7.251361 6.728984 8.177032 6.728374 8.412207 8.692342 7.921501 9.406762 8.413323 7.923443 8.693420 9.407936 1.203921 0.000000 4.930395 6.189272 7.189593 7.115800 6.024359 4.851735 8.188601 6.541244 8.061471 6.212293 5.044991 7.782254 3.915153 1.529631 3.803835 4.365505 2.421454 4.177548 7.544134 6.786983 8.508431 7.430224 8.708646 8.806598 8.566641 9.743893 7.915918 7.179659 8.053533 8.898801 2.589180 2.890947 0.000000 6.024395 7.115818 7.189570 6.189211 4.930340 4.851737 8.188572 8.061508 6.541150 4.177444 5.044978 7.781840 1.529630 3.915147 3.803842 2.421465 4.365519 6.212368 7.544338 7.431007 8.508696 6.787064 7.914245 8.051540 7.177495 8.896964 8.708816 8.567628 8.806458 9.743997 2.589170 2.890952 5.130241 0.000000 6.586163 7.628665 7.731186 6.811831 5.648951 5.536666 8.690372 8.515397 7.160350 5.000842 6.153824 9.016562 2.356422 4.240224 4.608208 3.348986 4.882546 6.725829 8.742837 8.540441 9.705776 8.011107 9.213883 9.333339 8.500653 10.208824 9.876059 9.654468 9.964495 10.923890 2.930312 2.936442 5.192544 1.334760 0.000000 6.975516 8.140441 8.262091 7.246664 5.940395 5.800872 9.283484 9.077048 7.591244 5.141792 5.295585 7.569852 2.358915 4.478116 4.555656 3.294250 5.056730 7.072677 7.107170 7.017287 7.973362 6.247210 7.729300 8.041858 6.919885 8.631586 8.629972 8.503046 8.880779 9.597819 3.031097 2.958737 5.579415 1.330448 2.160485 0.000000 6.132052 7.051251 6.867881 5.702113 4.568954 4.855592 7.792483 8.073360 5.847601 3.640099 5.292217 7.952787 2.356700 4.866376 4.136382 2.640687 5.038632 6.538909 7.884017 7.939232 8.842949 7.089244 7.839579 7.873634 7.036835 8.792506 8.937810 8.947105 8.930128 9.966680 3.728022 4.194187 6.204386 1.327308 2.151844 2.151929 0.000000 4.569004 5.702178 6.867914 7.051243 6.132023 4.855586 7.792525 5.847703 8.073338 6.538845 5.292223 7.953340 4.866378 2.356700 4.136367 5.038611 2.640666 3.640191 7.883730 7.088838 8.842580 7.938450 8.938048 8.930787 8.946563 9.967033 7.841375 7.038899 7.875922 8.794512 3.728030 4.194181 1.327307 6.204385 6.306682 6.753278 7.160026 0.000000 5.649000 6.811881 7.731186 7.628616 6.586100 5.536651 8.690376 7.160441 8.515320 6.725721 6.153837 9.016913 4.240230 2.356421 4.608197 4.882528 3.348973 5.000950 8.742683 8.011164 9.705570 8.539705 9.875719 9.964415 9.653296 10.923592 9.215485 8.502798 9.335203 10.210598 2.930328 2.936453 1.334770 5.192545 4.908332 5.723427 6.306679 2.151847 0.000000 5.940458 7.246733 8.262129 8.140442 6.975501 5.800886 9.283527 7.591342 9.077031 7.072624 5.295627 7.570363 4.478125 2.358923 4.555667 5.056728 3.294254 5.141894 7.106961 6.247260 7.973081 7.016292 8.629795 8.880955 8.501926 9.597718 7.731270 6.922478 8.044134 8.633756 3.031104 2.958719 1.330442 5.579411 5.723406 5.722883 6.753281 2.151929 2.160482 0.000000 C14H14BF6IN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,34,33,15,35,36,37,38,39,40,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s14;s13;s34;s34;s34;s33;s33;s33;/rC:.0094,3.0327,-1.1677;.2832,4.3899,-1.201;.4251,5.0809,.0006;.2834,4.3896,1.202;.0096,3.0324,1.1684;-.1202,2.3804,.0002;.6433,6.1507,.0007;.3832,4.8924,-2.1631;.3835,4.8918,2.1642;-.1231,2.418,2.0607;1.7073,-.1539,-.0003;4.7375,-1.7263,-.0002;-1.8891,-.4933,1.2659;-1.8894,-.493,-1.2659;-.3576,.8025,0;-1.0231,.4258,1.286;-1.0233,.4261,-1.2859;-.1234,2.4186,-2.0602;4.1843,-3.1144,-.0013;3.5674,-3.3068,-.8933;4.9937,-3.8747,-.0016;3.5669,-3.308,.8903;5.2407,-1.1561,1.2862;5.3271,-.0586,1.2399;4.5819,-1.4135,2.1308;6.2498,-1.5458,1.5377;5.2418,-1.1546,-1.2855;4.5836,-1.411,-2.131;5.3282,-.0572,-1.2379;6.2511,-1.5441,-1.5366;-2.3316,-1.1946,0;-3.008,-2.1905,-.0001;-2.5669,-.932,-2.5651;-2.5663,-.9327,2.5652;-3.8935,-.8436,2.4544;-2.2552,-2.1919,2.8613;-2.1899,-.1647,3.5801;-2.1907,-.1637,-3.5799;-3.894,-.8429,-2.454;-2.2558,-2.1912,-2.8616; 0.1601520 0.1099836 0.1026352 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1138 1138 1138 1138 1138 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1702.57368741192 -1702.74345537314 -0.169767961213 -1703.26497966777 -0.521524294631 -1703.26670656436 -0.001726896594 -1703.26673491793 -0.000028353571 -1703.26677094030 -0.000036022372 -1703.26677244263 -0.000001502324 -1703.26677266142 -0.000000218787 -1703.26677269686 -0.000000035446 -1703.26677270305 -0.000000006192 -1703.26677270480 -0.000000001744 -1703.26677270533 -0.000000000537 -1703.26677270535 -0.000000000015 -1703.26677270549 -0.000000000140 -1703.26677271 14 0.7554 1.512982469581e+03 -9.468861135431e+03 3.486644521004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570106114 LenY= 1568738384 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. 0.7554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C N H H H H I C C C B N N H C H H H C H H H C H H H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 13 13 19 19 19 19 19 19 0.00023 -0.00022 0.00021 -0.00022 0.00023 -0.00151 -0.00004 0.00002 0.00002 -0.00004 0.00017 0.09956 0.00056 0.00056 0.00743 -0.00047 -0.00047 -0.00004 -0.02552 0.00579 0.02581 0.00578 -0.02558 0.00567 0.00595 0.02590 -0.02558 0.00595 0.00567 0.02589 -0.00085 0.00071 -0.00033 -0.00033 0.00006 0.00021 -0.00002 -0.00002 0.00006 0.00021 0.25971 -0.25082 0.23732 -0.25081 0.25975 -0.48749 -0.19890 0.08400 0.08401 -0.19300 0.15156 111.92768 0.62983 0.63009 10.65192 -0.15113 -0.15096 -0.19302 -28.69021 25.87430 115.38516 25.83868 -28.75812 25.35541 26.58305 115.74983 -28.75765 26.58645 25.35121 115.74547 -0.95925 -0.43108 -0.37149 -0.37140 0.27010 0.89515 -0.06548 -0.06549 0.27023 0.89536 0.09267 -0.08950 0.08468 -0.08950 0.09268 -0.17395 -0.07097 0.02997 0.02998 -0.06887 0.05408 39.93858 0.22474 0.22483 3.80087 -0.05393 -0.05386 -0.06887 -10.23738 9.23259 41.17229 9.21988 -10.26161 9.04744 9.48549 41.30242 -10.26144 9.48671 9.04594 41.30086 -0.34228 -0.15382 -0.13256 -0.13253 0.09638 0.31941 -0.02336 -0.02337 0.09642 0.31949 0.08663 -0.08366 0.07916 -0.08366 0.08664 -0.16261 -0.06635 0.02802 0.02802 -0.06438 0.05056 37.33506 0.21009 0.21017 3.55310 -0.05041 -0.05035 -0.06438 -9.57002 8.63074 38.48834 8.61886 -9.59268 8.45766 8.86715 38.60999 -9.59252 8.86829 8.45625 38.60853 -0.31997 -0.14379 -0.12392 -0.12389 0.09009 0.29859 -0.02184 -0.02185 0.09014 0.29866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.003163 -0.001504 0.003045 -0.001504 0.003163 -0.003299 -0.000069 -0.000095 -0.000095 0.000145 -0.001093 0.719695 0.001656 0.001655 0.011645 -0.004899 -0.004901 0.000145 -0.007622 -0.002079 -0.005585 -0.002075 -0.000830 -0.004533 -0.008948 0.002218 -0.000810 -0.008947 -0.004525 0.002234 -0.000287 0.016853 0.000515 0.000515 0.000462 0.000023 0.000397 0.000397 0.000462 0.000023 -0.001096 0.001067 -0.001029 0.001067 -0.001097 0.001172 0.000509 0.000330 0.000330 0.000052 0.000753 -0.175733 0.002843 0.002844 -0.003623 0.001286 0.001286 0.000052 0.018546 0.007074 0.013830 0.007096 -0.008230 0.004267 -0.007621 -0.006774 -0.008215 -0.007613 0.004294 -0.006767 -0.000014 -0.003082 -0.000352 -0.000352 -0.000103 -0.000233 -0.000274 -0.000274 -0.000103 -0.000234 -0.002067 0.000436 -0.002017 0.000436 -0.002066 0.002127 -0.000440 -0.000235 -0.000235 -0.000197 0.000341 -0.543962 -0.004499 -0.004499 -0.008021 0.003613 0.003614 -0.000197 -0.010924 -0.004995 -0.008245 -0.005022 0.009060 0.000266 0.016569 0.004556 0.009025 0.016560 0.000231 0.004532 0.000300 -0.013771 -0.000163 -0.000163 -0.000359 0.000210 -0.000123 -0.000123 -0.000359 0.000211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.001412 -0.000011 -0.001351 -0.000011 -0.001412 0.000981 -0.000196 -0.000302 -0.000302 -0.000672 0.000294 -0.682084 -0.006977 -0.006978 -0.008717 0.006724 0.006726 -0.000672 0.003200 0.009372 -0.000915 0.009381 0.002841 0.006320 -0.000913 0.000844 0.002861 -0.000909 0.006336 0.000858 0.001875 -0.017601 -0.000156 -0.000156 0.000554 0.000749 -0.000263 -0.000263 0.000554 0.000749 0.000090 0.000099 -0.000001 -0.000099 -0.000091 0.000001 -0.000000 0.000117 -0.000117 -0.000338 0.000001 0.000135 0.000573 -0.000577 -0.000003 -0.000698 0.000702 0.000338 0.000005 0.004049 -0.000001 -0.004035 0.012381 0.004755 0.000580 0.010066 -0.012385 -0.000603 -0.004752 -0.010067 0.000000 -0.000006 0.000347 -0.000347 -0.000626 -0.001085 -0.000194 0.000193 0.000626 0.001086 -0.000172 -0.000092 0.000000 0.000092 0.000172 -0.000000 0.000000 -0.000127 0.000127 0.000268 -0.000000 -0.000074 -0.001184 0.001188 0.000001 -0.000183 0.000181 -0.000268 0.000018 0.008484 0.000015 -0.008463 0.006432 0.011587 0.003156 0.002897 -0.006450 -0.003185 -0.011577 -0.002909 -0.000000 0.000004 -0.000086 0.000086 -0.000408 -0.001211 0.000076 -0.000076 0.000408 0.001211 0.0446 0.2284 0.9726 0.2867 0.9297 -0.2314 0.957 -0.2891 0.024 -0.0021 -0.0015 0.0036 -0.282 -0.2 0.482 -0.101 -0.071 0.172 -0.094 -0.067 0.161 1 C 13 0.9987 0.0023 -0.0508 0.05 0.1436 0.9884 -0.0096 0.9896 -0.1433 -0.0015 4.0E-4 0.0011 -0.202 0.057 0.145 -0.072 0.02 0.052 -0.068 0.019 0.048 2 C 13 1.0E-4 -1.0E-4 1.0 0.2887 0.9574 1.0E-4 0.9574 -0.2887 -1.0E-4 -0.002 -0.0014 0.0035 -0.271 -0.193 0.463 -0.097 -0.069 0.165 -0.09 -0.064 0.155 3 C 13 0.9987 0.0023 0.0506 -0.0498 -0.1437 0.9884 -0.0095 0.9896 0.1434 -0.0015 4.0E-4 0.0011 -0.202 0.057 0.145 -0.072 0.02 0.052 -0.068 0.019 0.048 4 C 13 -0.0444 -0.2285 0.9725 0.2867 0.9296 0.2315 0.957 -0.2891 -0.0242 -0.0021 -0.0015 0.0036 -0.282 -0.2 0.482 -0.101 -0.071 0.172 -0.094 -0.067 0.161 5 C 13 0.9787 -0.2053 -1.0E-4 0.2053 0.9787 2.0E-4 1.0E-4 -2.0E-4 1.0 -0.0035 0.0014 0.0021 -0.135 0.053 0.082 -0.048 0.019 0.029 -0.045 0.018 0.027 6 N 14 0.0 -1.0E-4 1.0 0.9561 0.2931 -0.0 -0.2931 0.9561 1.0E-4 -4.0E-4 -1.0E-4 6.0E-4 -0.235 -0.069 0.304 -0.084 -0.025 0.108 -0.078 -0.023 0.101 7 H 1 -0.6308 -0.1476 0.7618 0.6242 0.4867 0.6112 -0.461 0.861 -0.2149 -3.0E-4 -2.0E-4 5.0E-4 -0.164 -0.116 0.28 -0.058 -0.041 0.1 -0.055 -0.039 0.093 8 H 1 0.6309 0.1475 0.7617 0.6241 0.4868 -0.6111 -0.4609 0.861 0.2151 -3.0E-4 -2.0E-4 5.0E-4 -0.164 -0.116 0.28 -0.058 -0.041 0.1 -0.055 -0.039 0.093 9 H 1 0.7076 0.6926 0.1399 0.1576 -0.3478 0.9242 0.6888 -0.632 -0.3553 -6.0E-4 -4.0E-4 9.0E-4 -0.31 -0.19 0.499 -0.11 -0.068 0.178 -0.103 -0.063 0.167 10 H 1 0.9881 -0.1537 -5.0E-4 6.0E-4 2.0E-4 1.0 0.1537 0.9881 -2.0E-4 -0.0011 3.0E-4 8.0E-4 -0.122 0.037 0.086 -0.044 0.013 0.031 -0.041 0.012 0.029 11 I 127 0.0072 0.0135 0.9999 0.475 0.8799 -0.0153 0.88 -0.475 1.0E-4 -0.544 -0.5439 1.0879 -72.995 -72.988 145.983 -26.046 -26.044 52.09 -24.348 -24.346 48.695 12 C 13 0.5282 0.5613 0.6372 -0.5192 -0.3803 0.7654 -0.6719 0.7351 -0.0906 -0.0051 -0.0043 0.0094 -0.68 -0.577 1.257 -0.243 -0.206 0.448 -0.227 -0.192 0.419 13 C 13 -0.5281 -0.5615 0.637 0.5193 0.38 0.7655 -0.6718 0.7351 0.0909 -0.0051 -0.0043 0.0094 -0.68 -0.577 1.257 -0.243 -0.206 0.449 -0.227 -0.192 0.419 14 C 13 2.0E-4 -0.0 1.0 0.413 0.9107 -1.0E-4 0.9107 -0.413 -1.0E-4 -0.008 -0.0076 0.0156 -1.373 -1.297 2.671 -0.49 -0.463 0.953 -0.458 -0.433 0.891 15 B 11 0.8421 -0.538 0.0381 0.1008 0.2264 0.9688 0.5298 0.812 -0.2449 -0.0092 0.0035 0.0057 -0.356 0.135 0.221 -0.127 0.048 0.079 -0.119 0.045 0.074 16 N 14 0.8421 -0.538 -0.0385 -0.1006 -0.2267 0.9687 0.5299 0.8119 0.2451 -0.0092 0.0035 0.0057 -0.356 0.135 0.221 -0.127 0.048 0.079 -0.119 0.045 0.074 17 N 14 0.7076 0.6926 -0.1399 -0.1576 0.3477 0.9243 0.6888 -0.632 0.3552 -6.0E-4 -4.0E-4 9.0E-4 -0.31 -0.19 0.499 -0.11 -0.068 0.178 -0.103 -0.063 0.167 18 H 1 -0.001 -5.0E-4 1.0 0.9928 -0.1196 0.001 0.1196 0.9928 6.0E-4 -0.0109 -0.008 0.0189 -1.466 -1.075 2.54 -0.523 -0.383 0.906 -0.489 -0.358 0.847 19 C 13 0.2622 -0.5515 0.7919 0.8412 -0.2715 -0.4676 0.4729 0.7888 0.3928 -0.0096 -0.0074 0.0169 -5.103 -3.924 9.027 -1.821 -1.4 3.221 -1.702 -1.309 3.011 20 H 1 1.0E-4 -7.0E-4 1.0 0.9989 0.0469 -0.0 -0.0469 0.9989 7.0E-4 -0.0082 -0.0056 0.0139 -4.399 -3.003 7.402 -1.57 -1.071 2.641 -1.467 -1.002 2.469 21 H 1 -0.2624 0.5504 0.7926 0.8411 -0.2722 0.4675 0.473 0.7893 -0.3915 -0.0096 -0.0074 0.0169 -5.102 -3.923 9.026 -1.821 -1.4 3.221 -1.702 -1.309 3.011 22 H 1 0.3839 0.7821 -0.4909 0.7528 -0.5729 -0.3241 0.5347 0.2451 0.8087 -0.0109 -0.0083 0.0192 -1.459 -1.117 2.576 -0.521 -0.399 0.919 -0.487 -0.373 0.859 23 C 13 0.1779 -0.6783 0.713 0.9214 -0.1395 -0.3626 0.3454 0.7215 0.6002 -0.0096 -0.0074 0.0169 -5.106 -3.928 9.034 -1.822 -1.401 3.224 -1.703 -1.31 3.013 24 H 1 0.8451 0.5282 -0.0825 -0.5343 0.8397 -0.0976 0.0177 0.1266 0.9918 -0.0096 -0.0074 0.017 -5.109 -3.952 9.061 -1.823 -1.41 3.233 -1.704 -1.318 3.022 25 H 1 0.4248 0.7518 -0.5044 -0.6269 0.6462 0.4352 0.6531 0.1313 0.7458 -0.0082 -0.0056 0.0139 -4.397 -3.01 7.407 -1.569 -1.074 2.643 -1.467 -1.004 2.471 26 H 1 0.3835 0.7816 0.4921 0.7525 -0.5733 0.3241 -0.5354 -0.246 0.808 -0.0109 -0.0083 0.0192 -1.459 -1.117 2.576 -0.521 -0.399 0.919 -0.487 -0.373 0.859 27 C 13 0.8451 0.528 0.0838 -0.5343 0.8396 0.0981 -0.0186 -0.1277 0.9916 -0.0096 -0.0074 0.017 -5.109 -3.952 9.061 -1.823 -1.41 3.233 -1.704 -1.318 3.022 28 H 1 -0.1785 0.6774 0.7136 0.9211 -0.1399 0.3632 0.3459 0.7222 -0.599 -0.0096 -0.0074 0.0169 -5.106 -3.928 9.034 -1.822 -1.401 3.224 -1.703 -1.31 3.013 29 H 1 0.4245 0.7511 0.5056 -0.6265 0.6468 -0.4349 -0.6538 -0.1321 0.7451 -0.0082 -0.0056 0.0139 -4.396 -3.01 7.407 -1.569 -1.074 2.643 -1.466 -1.004 2.471 30 H 1 0.7323 -0.681 -2.0E-4 1.0E-4 -2.0E-4 1.0 0.681 0.7323 1.0E-4 -0.002 3.0E-4 0.0017 -0.272 0.04 0.232 -0.097 0.014 0.083 -0.091 0.013 0.077 31 C 13 1.0E-4 -3.0E-4 1.0 0.5036 0.8639 2.0E-4 0.8639 -0.5036 -2.0E-4 -0.0138 -0.0133 0.0271 0.996 0.965 -1.962 0.356 0.344 -0.7 0.332 0.322 -0.654 32 O 17 0.061 0.9598 0.2738 -0.4159 -0.2249 0.8811 0.9073 -0.1677 0.3855 -4.0E-4 -3.0E-4 7.0E-4 -0.052 -0.041 0.093 -0.019 -0.015 0.033 -0.017 -0.014 0.031 33 C 13 0.0609 0.9599 -0.2737 0.416 0.2249 0.8811 0.9073 -0.1675 -0.3856 -4.0E-4 -3.0E-4 7.0E-4 -0.052 -0.041 0.093 -0.019 -0.015 0.033 -0.017 -0.014 0.031 34 C 13 0.3396 0.2849 0.8964 -0.5502 0.8332 -0.0564 0.7629 0.474 -0.4397 -7.0E-4 -4.0E-4 0.0012 -0.365 -0.221 0.586 -0.13 -0.079 0.209 -0.122 -0.074 0.195 35 F 19 0.1951 0.6832 0.7036 0.8177 -0.5095 0.2679 -0.5415 -0.5231 0.6581 -0.0013 -8.0E-4 0.0021 -0.636 -0.401 1.038 -0.227 -0.143 0.37 -0.212 -0.134 0.346 36 F 19 0.3154 0.9479 -0.0443 0.2931 -0.0529 0.9546 0.9026 -0.3141 -0.2945 -4.0E-4 -2.0E-4 6.0E-4 -0.183 -0.094 0.277 -0.065 -0.033 0.099 -0.061 -0.031 0.092 37 F 19 0.3155 0.9479 0.0445 -0.2929 0.0527 0.9547 0.9026 -0.3142 0.2943 -4.0E-4 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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) GINC-NODO02 BPR 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1703.2667727 S2=0.75544 S2-1=0. S2A=0.750025 RMSD=4.126e-09 Dipole=1.7267901,-3.7757579,0.0800033 Quadrupole=6.6478832,1.6279137,-8.2757969,-18.6178742,0.4488932,-0.3297634 PG=C01 [X(C14H14B1F6I1N3O1)] 0 2.5410731115 -1.1810653354 -1.1191651354 0 3.2359729813 -2.3790988475 -1.1260057181 0 3.5776813304 -2.969696461 0.0888460311 0 3.2154275047 -2.3375998043 1.2765588811 0 2.5210996642 -1.140722969 1.2164696947 0 2.1959460175 -0.5868066351 0.0358710909 0 4.123352484 -3.9150750778 0.1098419531 0 3.502289607 -2.8379796551 -2.0781504702 0 3.4652921698 -2.7632470039 2.2483963178 0 2.2057666803 -0.5775278054 2.0966608771 0 -0.8521438535 0.0988249951 -0.0020709757 0 -4.1631972186 -0.7328180936 -0.0154991405 0 1.6048788663 2.7586135165 1.2392367249 0 1.6265825052 2.7149643803 -1.2920711514 0 1.3278131887 0.7517046591 0.0053413265 0 1.5655313106 1.4969245015 1.2806885599 0 1.5875707914 1.4525820355 -1.2906876481 0 2.241005158 -0.6486975322 -2.0235445206 0 -4.6690443037 0.6728962788 -0.0450080393 0 -4.3271968563 1.210515248 -0.9436393376 0 -5.7790322948 0.7054209873 -0.0552226609 0 -4.3426551796 1.2423952065 0.8396197581 0 -4.172756909 -1.4710813445 1.283761463 0 -3.5096773901 -2.3506465888 1.2581779576 0 -3.8571818729 -0.8271618158 2.1200856409 0 -5.1887562251 -1.8439280675 1.5331974311 0 -4.1509705508 -1.5171748704 -1.2874410505 0 -3.8210386906 -0.9035549888 -2.1408315957 0 -3.4887206687 -2.3950813824 -1.2191116377 0 -5.1627220591 -1.8989885335 -1.540550202 0 1.4819941111 3.5550603997 -0.0416726987 0 1.3282770158 4.7489266542 -0.0635877511 0 1.8537436491 3.4703556591 -2.6026260914 0 1.8097693879 3.5588142295 2.526663397 0 2.8634561574 4.3699185074 2.4107340272 0 0.7396706574 4.300215977 2.8010804001 0 2.0285183397 2.7518478569 3.5575372327 0 2.0898777073 2.6283862613 -3.6011609561 0 2.9055544363 4.285267353 -2.4966869456 0 0.7887517398 4.2015671156 -2.9207417082