Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 77 78 362 (5D, 7F) def2SVP 96 96 C1[X(C16H14BINO)] C1[X(C16H14BINO)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 359.8927699999998 0 2 AuxInfo=1/0/N:3,2,4,27,29,31,33,1,5,25,23,11,6,26;16,15,17,14,12,13/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHB4HC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s1;;s25;s25;s27;s25;s29;s23s27;s31;s23s29;s33;/rC:.3327,1.671,-1.4208;1.5185,2.3522,-1.6279;2.3427,2.625,-.5365;1.95,2.2059,.7296;.7541,1.5198,.8688;-.0323,1.2707,-.19;3.2871,3.1544,-.6745;1.7893,2.6615,-2.6374;2.5703,2.3841,1.6072;.3726,1.1503,1.8217;-.8739,-1.7432,-.4387;2.7149,-1.1436,1.4639;2.373,-1.2469,.1306;3.1397,-.7859,-.9185;4.3562,-.1682,-.5978;4.7473,-.0383,.737;3.9352,-.5249,1.7649;2.0632,-1.5283,2.2529;2.8182,-.8974,-1.9574;5.0034,.2067,-1.3955;5.7005,.4375,.9786;4.2538,-.4271,2.8062;-1.3925,.4547,-.0018;-.3762,1.4281,-2.2139;-4.0855,.8259,.6379;-5.2646,.868,.9025;-3.0304,.6642,1.699;-3.4085,.6965,2.7357;-3.5686,1.0126,-.7627;-4.3348,1.2952,-1.5054;-1.7963,.5298,1.4392;-1.2312,.5048,2.3474;-2.3461,.8847,-1.0755;-2.2043,1.134,-2.1063; /usr/local/CompChem/Gaussian/g16/g16 Output=16_p_PhI.log chk=16_p_PhI.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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 11 1 12 16 12 1 12 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3 1 0 0 0 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 5 6 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 25 25 25 27 27 29 29 31 33 2 6 24 3 8 4 7 5 9 6 10 13 23 17 12 18 13 23 13 17 18 14 15 19 16 20 17 21 22 31 33 26 27 29 28 31 30 33 32 34 1.3832 1.3448 1.0912 1.3946 1.09 1.3902 1.0915 1.3858 1.0893 1.3422 1.0909 3.2895 1.5973 3.2172 3.2979 3.1967 3.3336 2.3001 1.3803 1.4008 1.0933 1.3787 1.4016 1.0932 1.3969 1.0935 1.3975 1.0924 1.0933 1.4983 1.499 1.2091 1.5051 1.5046 1.1039 1.2683 1.1039 1.2683 1.07 1.07 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 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 10 1 1 5 4 5 5 13 10 10 13 13 17 5 5 5 11 11 12 13 13 15 14 14 16 15 15 17 9 9 9 12 12 16 6 6 6 11 11 31 26 26 27 25 25 28 25 25 30 23 23 27 23 23 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 9 10 10 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 6 24 24 3 8 8 4 7 7 5 9 9 6 10 13 10 13 13 5 23 23 17 12 18 23 13 17 17 18 18 11 12 14 12 14 14 15 19 19 16 20 20 17 21 21 12 16 22 16 22 22 11 31 33 31 33 33 27 29 29 28 31 31 30 33 33 27 32 32 29 34 34 121.0897 123.9017 115.0042 119.0635 119.434 121.5024 119.135 120.484 120.3797 118.9781 121.5706 119.4359 121.2178 123.8666 88.2303 114.914 87.432 94.7714 120.5111 119.4097 120.0536 97.6513 83.8299 102.5192 92.5743 88.9046 106.7473 117.153 121.5419 121.3051 71.5897 80.9227 99.3965 114.6676 117.4812 124.9081 117.1198 121.7034 121.1766 120.1772 119.8572 119.9644 120.5117 119.7464 119.7385 91.105 84.0103 95.131 120.1296 119.8705 119.9994 105.8865 108.4958 108.1068 106.9373 106.346 120.2011 122.2139 122.3049 115.3869 114.7584 123.3056 121.9189 114.8084 123.2448 121.9327 117.6812 132.2815 110.032 117.7376 132.2662 109.9897 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 6 24 24 2 2 24 24 1 1 8 8 2 2 7 7 3 3 3 9 9 9 3 5 4 4 10 10 13 13 4 4 6 6 13 13 4 4 4 6 6 6 10 10 10 1 1 1 5 5 5 4 4 4 5 5 23 23 23 13 13 13 10 10 10 17 17 17 18 18 18 10 10 10 13 13 13 18 18 18 5 5 11 11 12 12 13 13 19 19 14 14 20 20 15 15 15 21 21 21 6 6 11 11 33 33 6 6 11 11 31 31 26 26 29 29 26 26 27 27 25 25 28 28 25 25 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 9 9 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 17 17 17 12 12 13 13 13 23 23 23 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 31 31 31 31 31 31 33 33 33 33 33 33 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 13 6 10 13 17 17 1 23 1 23 1 23 12 18 12 18 12 18 11 12 14 11 12 14 11 12 14 11 31 33 11 31 33 12 16 22 13 17 5 12 14 6 31 33 5 11 14 5 11 14 5 11 14 9 16 22 9 16 22 9 16 22 15 19 15 19 15 19 16 20 16 20 17 21 17 21 9 12 22 9 12 22 27 32 27 32 27 32 29 34 29 34 29 34 28 31 28 31 30 33 30 33 23 32 23 32 23 34 23 34 -0.0465 179.8237 179.1495 -0.9803 -0.3109 -178.4736 -179.5746 2.2627 -0.0409 179.5425 -179.9083 -0.3249 0.4667 179.0329 -179.1171 -0.5509 -0.8352 179.6444 85.0852 -179.4326 1.047 -93.5121 -98.6957 79.8641 0.7597 178.9106 -179.6794 -1.5285 -85.6094 92.5415 -74.5733 -79.4214 105.8789 101.0308 16.498 11.6499 -159.3396 80.7514 -43.3709 -37.9773 -157.8863 77.9914 76.8196 -43.0893 -167.2117 84.1741 -161.3321 -29.4614 -93.9971 20.4967 152.3673 -41.3456 78.8387 -161.4694 -42.4189 75.6748 5.7396 76.1159 -85.4536 20.8942 -94.666 135.7422 13.0164 -51.8128 108.1871 -95.2897 -160.119 -0.119 84.7583 19.929 179.929 -13.6204 -97.3351 82.939 83.959 0.2443 -179.4816 -96.0888 -179.8036 0.4705 85.4738 -94.6797 159.5265 -20.6271 0.0346 179.8811 -0.0753 179.5122 -179.9227 -0.3352 0.2068 179.538 -179.3803 -0.0491 -88.0893 -0.2942 179.4313 92.5794 -179.6255 0.1001 140.8491 -38.216 -105.3475 75.5874 15.8275 -163.2376 -140.9881 37.9776 105.6819 -75.3523 -15.7836 163.1822 -6.2479 175.2334 170.2951 -8.2237 6.1555 -175.1857 -170.384 8.2749 -3.456 175.8078 178.1287 -2.6075 3.3563 -175.8293 -178.0781 2.7363 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|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 383 A 362 A 640 383 1675.8418015642 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 59 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00077 0.00158 0.00239 0.00338 0.00441 0.00445 0.00918 0.01047 0.01116 0.01452 0.01830 0.01859 0.01992 0.02110 0.02121 0.02134 0.02218 0.02231 0.02244 0.02274 0.02302 0.02349 0.02412 0.02524 0.02591 0.02673 0.02756 0.02912 0.03108 0.03691 0.04082 0.04673 0.04872 0.05837 0.06642 0.08098 0.08851 0.11455 0.11956 0.12641 0.13753 0.13929 0.14619 0.15100 0.15919 0.15952 0.15972 0.15996 0.16006 0.16016 0.16022 0.16158 0.16229 0.16479 0.16856 0.20406 0.21132 0.21879 0.21911 0.23072 0.23744 0.25024 0.29366 0.30565 0.31431 0.32290 0.32548 0.33016 0.33253 0.33344 0.33624 0.34417 0.34437 0.34468 0.34541 0.34646 0.34814 0.34846 0.36812 0.37228 0.37492 0.40052 0.41240 0.42740 0.44916 0.45101 0.46151 0.47033 0.48365 0.48883 0.50912 0.55472 0.71218 0.82737 0.98892 -2.07143023e-08 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.61419 2.53996 2.06160 2.63373 2.05987 2.62585 2.06277 2.62097 2.05876 2.53465 2.05857 6.21204 3.05058 6.62380 6.02797 6.25851 6.86763 4.35358 2.60553 2.64977 2.06600 2.60487 2.64735 2.06534 2.64054 2.06609 2.63882 2.06408 2.06574 3.00378 3.01011 2.29895 2.81413 2.81120 2.06939 2.53715 2.06917 2.53649 2.07399 2.07544 2.12608 2.13386 2.02304 2.07717 2.08360 2.12239 2.07405 2.10458 2.10454 2.07686 2.12437 2.08191 2.12636 2.12940 1.77538 2.02741 1.41284 1.51882 2.08580 2.10042 2.09544 1.60534 1.61694 1.93528 1.31797 1.51898 1.69401 2.04049 2.13200 2.11064 1.31932 1.45752 1.55621 2.31586 1.68741 2.18683 2.03937 2.12204 2.12177 2.09900 2.08985 2.09433 2.10362 2.09010 2.08942 1.73132 1.29275 1.69498 2.09705 2.09007 2.09602 1.85540 1.95244 1.89507 1.86898 1.91151 1.97625 2.10726 2.11137 2.06456 1.98983 2.14705 2.14621 1.99048 2.14702 2.14567 2.11563 2.10913 2.05717 2.11535 2.11499 2.05284 0.00844 -3.14144 -3.11054 0.02276 -0.00081 3.08137 3.11952 -0.08148 -0.00808 3.12887 -3.14118 -0.00424 0.00057 3.13161 -3.13638 -0.00534 0.00725 -3.12750 1.51773 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0.00004 0.00005 -0.00002 -0.00005 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00001 2.61420 2.53996 2.06160 2.63373 2.05987 2.62585 2.06277 2.62096 2.05876 2.53466 2.05858 6.21143 3.05055 6.62467 6.02828 6.25831 6.86729 4.35361 2.60552 2.64977 2.06600 2.60487 2.64735 2.06533 2.64055 2.06609 2.63882 2.06408 2.06574 3.00378 3.01011 2.29895 2.81413 2.81120 2.06939 2.53714 2.06917 2.53649 2.07399 2.07544 2.12607 2.13386 2.02305 2.07717 2.08360 2.12238 2.07406 2.10458 2.10454 2.07685 2.12438 2.08191 2.12636 2.12943 1.77532 2.02738 1.41274 1.51895 2.08580 2.10046 2.09539 1.60524 1.61677 1.93513 1.31788 1.51874 1.69448 2.04049 2.13201 2.11063 1.31945 1.45773 1.55641 2.31609 1.68740 2.18684 2.03936 2.12204 2.12179 2.09900 2.08985 2.09433 2.10363 2.09011 2.08941 1.73087 1.29305 1.69517 2.09705 2.09007 2.09603 1.85541 1.95243 1.89508 1.86894 1.91155 1.97624 2.10726 2.11137 2.06456 1.98984 2.14704 2.14621 1.99048 2.14703 2.14567 2.11564 2.10912 2.05718 2.11536 2.11498 2.05284 0.00842 -3.14147 -3.11054 0.02275 -0.00079 3.08144 3.11953 -0.08143 -0.00808 3.12887 -3.14118 -0.00423 0.00059 3.13159 -3.13636 -0.00536 0.00723 -3.12757 1.51754 -3.12404 0.02435 -1.61372 -1.94730 1.18368 -0.00718 -3.08958 3.12799 0.04559 -1.72159 1.47920 -1.50999 -1.61976 1.63803 1.52826 0.26971 0.15994 -2.42599 1.46243 -0.73106 -0.31723 -2.71200 1.37770 1.72630 -0.66847 -2.86195 0.95021 2.98463 -1.10500 -2.25107 -0.21665 1.97690 -0.69166 1.38326 -2.81726 -0.68829 1.34954 -0.30318 0.86102 -1.82893 0.87617 -1.21345 2.92044 0.21326 -0.89591 1.68577 -1.46986 -2.57903 0.00264 1.68265 0.57348 -3.12803 -0.23582 -1.57720 1.57428 1.33928 -0.00210 -3.13381 -1.81310 3.12871 -0.00300 1.42183 -1.71941 2.73776 -0.40349 0.00003 -3.14122 -0.00326 3.13424 3.13798 -0.00770 0.00377 3.13530 -3.13372 -0.00219 -1.59785 -0.00098 3.13069 1.55381 -3.13251 -0.00084 2.16188 -1.03474 -2.09508 0.99148 0.01366 3.10022 -2.17729 0.96549 2.08674 -1.05367 0.00229 -3.13812 0.05140 -3.10491 -3.09076 0.03612 -0.02387 3.12182 3.11829 -0.01921 -0.03322 -3.12137 3.09235 0.00421 0.00144 -3.14130 -3.13570 0.00475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001117 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.032058e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 5 6 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 25 25 25 27 27 29 29 31 33 2 6 24 3 8 4 7 5 9 6 10 13 23 17 12 18 13 23 13 17 18 14 15 19 16 20 17 21 22 31 33 26 27 29 28 31 30 33 32 34 1.3834 1.3441 1.0909 1.3937 1.09 1.3895 1.0916 1.387 1.0894 1.3413 1.0894 3.2873 1.6143 3.5052 3.1899 3.3119 3.6342 2.3038 1.3788 1.4022 1.0933 1.3784 1.4009 1.0929 1.3973 1.0933 1.3964 1.0923 1.0931 1.5895 1.5929 1.2166 1.4892 1.4876 1.0951 1.3426 1.095 1.3423 1.0975 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 10 1 1 5 4 5 5 13 10 10 13 13 17 5 5 5 11 11 12 13 13 15 14 14 16 15 15 17 9 9 9 12 12 16 6 6 6 11 11 31 26 26 27 25 25 28 25 25 30 23 23 27 23 23 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 9 10 10 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 6 24 24 3 8 8 4 7 7 5 9 9 6 10 13 10 13 13 5 23 23 17 12 18 23 13 17 17 18 18 11 12 14 12 14 14 15 19 19 16 20 20 17 21 21 12 16 22 16 22 22 11 31 33 31 33 33 27 29 29 28 31 31 30 33 33 27 32 32 29 34 34 121.8155 122.2611 115.9117 119.0129 119.3815 121.6038 118.8345 120.5837 120.5812 118.9953 121.7175 119.2845 121.8314 122.0054 101.7217 116.1621 80.9499 87.0221 119.5074 120.3453 120.0596 91.9794 92.6441 110.8833 75.5141 87.0314 97.0594 116.9117 122.1548 120.9305 75.5916 83.5097 89.1643 132.6891 96.6813 125.2959 116.8472 121.5841 121.5687 120.264 119.7394 119.9963 120.5286 119.7542 119.7148 99.1974 74.0691 97.1151 120.1523 119.7523 120.093 106.3065 111.8668 108.5796 107.0844 109.5215 113.2309 120.7369 120.9724 118.2908 114.0089 123.0166 122.9688 114.0464 123.0154 122.9378 121.2166 120.8441 117.8673 121.2009 121.1801 117.619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 6 24 24 2 2 24 24 1 1 8 8 2 2 7 7 3 3 3 9 9 9 3 5 4 4 10 10 13 13 4 4 6 6 13 13 4 4 4 6 6 6 10 10 10 1 1 1 5 5 5 4 4 4 5 5 23 23 23 13 13 13 10 10 10 17 17 17 18 18 18 10 10 10 13 13 13 18 18 18 5 5 11 11 12 12 13 13 19 19 14 14 20 20 15 15 15 21 21 21 6 6 11 11 33 33 6 6 11 11 31 31 26 26 29 29 26 26 27 27 25 25 28 28 25 25 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 9 9 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 17 17 17 12 12 13 13 13 23 23 23 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 31 31 31 31 31 31 33 33 33 33 33 33 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 13 6 10 13 17 17 1 23 1 23 1 23 12 18 12 18 12 18 11 12 14 11 12 14 11 12 14 11 31 33 11 31 33 12 16 22 13 17 5 12 14 6 31 33 5 11 14 5 11 14 5 11 14 9 16 22 9 16 22 9 16 22 15 19 15 19 15 19 16 20 16 20 17 21 17 21 9 12 22 9 12 22 27 32 27 32 27 32 29 34 29 34 29 34 28 31 28 31 30 33 30 33 23 32 23 32 23 34 23 0.4838 -179.9915 -178.2206 1.304 -0.0465 176.5497 178.7355 -4.6683 -0.4629 179.2709 -179.9766 -0.2427 0.0325 179.428 -179.7014 -0.3059 0.4154 -179.1926 86.9594 -178.9951 1.397 -92.451 -111.5896 67.8042 -0.4111 -177.0172 179.2185 2.6123 -98.6474 84.7464 -86.5195 -92.8126 93.8516 87.5585 15.4496 9.1565 -138.9957 83.8 -41.8793 -18.172 -155.3764 78.9443 98.916 -38.2883 -163.9676 54.4505 171.0165 -63.3015 -128.9721 -12.4061 113.2759 -39.6124 79.2657 -161.4037 -39.4287 77.332 -17.3738 49.3131 -104.7798 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0304811907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8927699999998 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AuxInfo=1/0/N:3,2,4,27,29,31,33,1,5,25,23,11,6,26;16,15,17,14,12,13/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHB4HC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s1;;s25;s25;s27;s25;s29;s23s27;s31;s23s29;s33;/rC:.5279,.1996,-2.0978;1.6453,.6668,-2.7664;2.3855,1.7045,-2.2028;1.9702,2.2426,-.9909;.8345,1.7301,-.3817;.1321,.7253,-.9258;3.2784,2.0848,-2.7024;1.9303,.2113,-3.7148;2.5186,3.0483,-.504;.4579,2.1236,.5618;-1.0215,-2.0769,-.0208;2.3474,.2143,2.2822;2.0779,-.7693,1.3542;2.8786,-1.091,.2793;4.0595,-.3529,.1266;4.3804,.6584,1.0359;3.5328,.943,2.1085;1.6806,.4183,3.1241;2.6051,-1.8843,-.421;4.7331,-.5734,-.7059;5.3061,1.2248,.9123;3.7957,1.7289,2.8214;-1.2235,.2096,-.217;-.0732,-.6285,-2.4761;-3.584,1.7969,.672;-4.5369,2.4617,1.0325;-2.4728,1.4863,1.6135;-2.6318,1.8619,2.6298;-3.4972,1.2741,-.718;-4.3608,1.5238,-1.3433;-1.3813,.7923,1.2534;-.6224,.595,2.0214;-2.4555,.5557,-1.1655;-2.4833,.2141,-2.2089; 0.3391344 0.1967193 0.1697508 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 381 381 381 381 381 MxSgAt= 34 MxSgA2= 34. 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= 382 382 382 382 382 MxSgAt= 34 MxSgA2= 34. 1 0.7626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H I C C C C C C H H H H H B H C O C H C H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 1 13 17 13 1 13 1 13 1 13 1 -0.00019 0.00001 -0.00013 0.00004 -0.00022 0.00046 0.00002 -0.00001 -0.00000 0.00000 0.00004 0.00112 0.58783 0.00209 0.05612 -0.01176 0.05507 0.00958 0.00978 0.00207 0.00097 0.00206 -0.00048 0.00001 0.00002 -0.00006 -0.00003 0.00001 0.00021 -0.00001 0.00010 -0.00000 0.00115 -0.00000 -0.21332 0.01142 -0.15161 0.03952 -0.25085 0.14702 0.09485 -0.02843 -0.01413 0.01632 0.03631 1.25733 660.83744 2.34671 63.08673 -13.21602 61.90726 42.81507 43.71020 9.25022 4.34124 9.20500 -0.69173 0.03608 0.02306 0.03510 -0.03416 0.03754 0.23911 -0.05512 0.10767 -0.00152 1.28806 -0.00632 -0.07612 0.00408 -0.05410 0.01410 -0.08951 0.05246 0.03385 -0.01015 -0.00504 0.00582 0.01296 0.44865 235.80323 0.83736 22.51091 -4.71581 22.09005 15.27748 15.59689 3.30071 1.54906 3.28457 -0.24683 0.01288 0.00823 0.01252 -0.01219 0.01339 0.08532 -0.01967 0.03842 -0.00054 0.45961 -0.00226 -0.07116 0.00381 -0.05057 0.01318 -0.08367 0.04904 0.03164 -0.00948 -0.00471 0.00544 0.01211 0.41940 220.43164 0.78278 21.04347 -4.40839 20.65004 14.28157 14.58015 3.08554 1.44808 3.07046 -0.23074 0.01204 0.00769 0.01171 -0.01139 0.01252 0.07976 -0.01839 0.03591 -0.00051 0.42965 -0.00211 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 -0.000898 -0.001711 -0.001541 -0.002456 -0.001685 0.002938 -0.001089 -0.001076 -0.001884 -0.000908 0.034994 -0.008123 0.597394 0.024142 0.030497 0.015013 0.027758 -0.010570 -0.006395 0.002418 0.000241 -0.001960 0.002770 -0.000236 0.000720 0.000877 0.001168 0.000564 0.000023 0.000558 0.001027 0.000740 0.001199 0.000526 0.001979 0.002920 0.002968 0.005004 0.004545 0.002012 0.002269 0.001252 0.002992 0.001569 -0.017957 -0.076980 -0.134410 -0.061505 0.008645 -0.036820 0.005850 -0.011567 -0.009583 -0.002646 -0.001814 -0.004595 -0.000721 0.000647 -0.000089 -0.000800 -0.001060 -0.000355 0.001424 -0.000121 0.000178 -0.000630 -0.000080 0.000018 -0.001081 -0.001209 -0.001426 -0.002548 -0.002860 -0.004950 -0.001180 -0.000176 -0.001109 -0.000661 -0.017037 0.085104 -0.462983 0.037363 -0.039142 0.021807 -0.033609 0.022137 0.015978 0.000228 0.001573 0.006555 -0.002049 -0.000411 -0.000630 -0.000076 -0.000109 -0.000209 -0.001447 -0.000436 -0.001205 -0.000109 -0.001119 -0.000545 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 -0.001916 -0.000852 0.000757 -0.000699 -0.003398 -0.005360 0.000754 -0.000184 0.000440 -0.002773 0.000757 0.048429 0.490571 0.073147 0.014297 0.036791 0.010903 0.000432 0.003436 0.004290 0.001585 0.001211 -0.002005 -0.001567 -0.000698 -0.000372 -0.001156 -0.000494 -0.000805 -0.000599 -0.001643 -0.001401 -0.001847 -0.001070 0.001170 0.000214 -0.000002 -0.000073 -0.000858 0.000193 -0.000160 0.000104 0.000325 -0.001915 0.008102 0.043118 0.275364 -0.043985 0.009628 0.004656 0.019028 0.000761 -0.010507 -0.006127 0.000013 0.005772 0.000239 0.001227 -0.000241 -0.000166 -0.000700 -0.000600 0.000271 0.000361 -0.001049 -0.001620 0.000786 0.000817 -0.002331 -0.001875 -0.001036 0.001571 0.002521 -0.000395 -0.000481 -0.001581 0.001924 0.003331 0.000173 0.014463 0.148411 -0.034084 0.007325 -0.002637 0.012110 -0.001511 -0.007545 -0.003487 -0.000249 0.002245 -0.000120 -0.001791 0.000152 -0.000023 0.000540 0.000330 0.000311 -0.000187 0.001241 0.001290 -0.000928 -0.000782 -0.2055 0.3908 0.8972 0.8925 0.4509 0.008 -0.4014 0.8025 -0.4415 -0.0024 -0.0019 0.0042 -0.317 -0.249 0.566 -0.113 -0.089 0.202 -0.106 -0.083 0.189 1 C 13 0.5532 0.3783 0.7422 0.8182 -0.0791 -0.5695 -0.1567 0.9223 -0.3532 -0.002 -0.0018 0.0038 -0.269 -0.239 0.508 -0.096 -0.085 0.181 -0.09 -0.08 0.169 2 C 13 0.6943 -0.2555 -0.6728 0.7037 0.0452 0.7091 0.1508 0.9658 -0.2112 -0.0018 -0.0015 0.0033 -0.244 -0.201 0.444 -0.087 -0.072 0.159 -0.081 -0.067 0.148 3 C 13 -0.1792 -0.2076 0.9617 0.9798 0.0507 0.1935 -0.0889 0.9769 0.1943 -0.0029 -0.0025 0.0054 -0.386 -0.336 0.722 -0.138 -0.12 0.258 -0.129 -0.112 0.241 4 C 13 -0.2681 -0.3816 0.8846 0.8842 0.2672 0.3832 -0.3826 0.8849 0.2657 -0.0037 -0.0031 0.0068 -0.495 -0.414 0.909 -0.177 -0.148 0.324 -0.165 -0.138 0.303 5 C 13 0.0288 0.0785 0.9965 0.6761 0.7327 -0.0772 0.7362 -0.676 0.0319 -0.005 -0.0029 0.0079 -0.192 -0.112 0.303 -0.068 -0.04 0.108 -0.064 -0.037 0.101 6 N 14 0.7161 -0.0573 0.6957 -0.6659 0.2428 0.7054 0.2094 0.9684 -0.1357 -0.0013 -0.0012 0.0025 -0.696 -0.637 1.334 -0.248 -0.227 0.476 -0.232 -0.213 0.445 7 H 1 0.1098 0.5447 0.8314 0.992 -0.0074 -0.1262 -0.0625 0.8386 -0.5411 -0.0012 -0.0011 0.0023 -0.639 -0.58 1.22 -0.228 -0.207 0.435 -0.213 -0.194 0.407 8 H 1 0.7776 0.1638 -0.607 0.6219 -0.3428 0.7041 0.0927 0.925 0.3684 -0.002 -0.0018 0.0038 -1.091 -0.938 2.029 -0.389 -0.335 0.724 -0.364 -0.313 0.677 9 H 1 -0.1205 -0.6258 0.7706 0.8823 0.2882 0.3721 -0.4549 0.7248 0.5175 -0.0031 -0.0026 0.0057 -1.636 -1.399 3.035 -0.584 -0.499 1.083 -0.546 -0.467 1.012 10 H 1 -0.1454 -0.1801 0.9728 -0.041 0.9836 0.1759 0.9885 0.0143 0.1504 -0.0183 -0.018 0.0362 -1.965 -1.93 3.895 -0.701 -0.689 1.39 -0.655 -0.644 1.299 11 I 127 -0.4717 0.8808 0.0406 0.7817 0.4391 -0.4429 0.4079 0.1772 0.8957 -0.1023 -0.0053 0.1076 -13.721 -0.718 14.439 -4.896 -0.256 5.152 -4.577 -0.239 4.816 12 C 13 -0.1714 -0.151 0.9736 -0.4605 0.8859 0.0563 0.871 0.4387 0.2214 -0.5345 -0.38 0.9145 -71.722 -50.991 122.713 -25.592 -18.195 43.787 -23.924 -17.009 40.933 13 C 13 -0.4788 0.8757 0.0622 0.5618 0.2512 0.7882 0.6746 0.4123 -0.6123 -0.1039 -0.0049 0.1088 -13.945 -0.651 14.597 -4.976 -0.232 5.208 -4.652 -0.217 4.869 14 C 13 -0.1101 -0.1138 0.9874 -0.4577 0.8876 0.0513 0.8822 0.4463 0.1498 -0.0411 0.0017 0.0394 -5.51 0.227 5.282 -1.966 0.081 1.885 -1.838 0.076 1.762 15 C 13 -0.4614 0.8853 0.0575 -0.1725 -0.1531 0.9731 0.8703 0.439 0.2233 -0.0562 0.0214 0.0348 -7.537 2.871 4.665 -2.689 1.025 1.665 -2.514 0.958 1.556 16 C 13 -0.234 -0.1929 0.9529 -0.431 0.8991 0.0762 0.8715 0.3929 0.2936 -0.0407 0.0017 0.0391 -5.466 0.221 5.245 -1.95 0.079 1.871 -1.823 0.074 1.749 17 C 13 -0.3553 0.9334 0.0495 0.9345 0.356 -0.0053 0.0226 -0.0444 0.9988 -0.0118 -0.0104 0.0222 -6.302 -5.554 11.856 -2.249 -1.982 4.231 -2.102 -1.853 3.955 18 H 1 -0.3631 0.9248 0.1136 0.8597 0.2855 0.4236 -0.3593 -0.2515 0.8987 -0.0119 -0.0104 0.0223 -6.327 -5.566 11.893 -2.258 -1.986 4.244 -2.111 -1.856 3.967 19 H 1 -0.5139 0.8573 -0.0299 0.4906 0.3223 0.8096 0.7037 0.4014 -0.5862 -0.0051 -0.0049 0.01 -2.719 -2.6 5.319 -0.97 -0.928 1.898 -0.907 -0.867 1.774 20 H 1 -0.4756 0.8781 0.0529 0.8654 0.4562 0.2074 -0.158 -0.1444 0.9768 -0.0027 0.0011 0.0016 -1.434 0.576 0.858 -0.512 0.206 0.306 -0.478 0.192 0.286 21 H 1 -0.3705 0.9288 0.0046 0.8155 0.3276 -0.4772 0.4447 0.1731 0.8788 -0.0051 -0.0049 0.0099 -2.703 -2.588 5.292 -0.965 -0.924 1.888 -0.902 -0.863 1.765 22 H 1 -0.0326 0.0408 0.9986 0.4153 0.9094 -0.0237 0.9091 -0.414 0.0466 -0.0021 -0.0016 0.0037 -0.353 -0.28 0.633 -0.126 -0.1 0.226 -0.118 -0.093 0.211 23 B 11 -0.0977 0.5533 0.8272 0.8568 0.4696 -0.2129 -0.5063 0.688 -0.52 -0.0018 -0.0014 0.0032 -0.936 -0.747 1.683 -0.334 -0.266 0.6 -0.312 -0.249 0.561 24 H 1 0.105 -0.1309 0.9858 0.5077 0.8595 0.0601 0.8551 -0.4942 -0.1568 -7.0E-4 -5.0E-4 0.0012 -0.091 -0.066 0.157 -0.032 -0.024 0.056 -0.03 -0.022 0.052 25 C 13 0.2129 0.9744 0.0716 0.1295 -0.1008 0.9864 0.9684 -0.2008 -0.1476 -9.0E-4 -1.0E-4 0.001 0.064 0.007 -0.071 0.023 0.002 -0.025 0.021 0.002 -0.024 26 O 17 0.3425 0.9232 -0.1745 0.4148 0.0181 0.9097 0.843 -0.384 -0.3767 -0.0016 -4.0E-4 0.002 -0.213 -0.056 0.269 -0.076 -0.02 0.096 -0.071 -0.019 0.09 27 C 13 0.0336 0.8028 -0.5953 0.5862 0.4666 0.6623 0.8095 -0.3712 -0.455 -6.0E-4 -5.0E-4 0.0011 -0.331 -0.271 0.602 -0.118 -0.097 0.215 -0.11 -0.09 0.201 28 H 1 -0.2457 -0.1651 0.9552 0.8806 0.3739 0.2912 -0.4053 0.9126 0.0535 -0.0016 -2.0E-4 0.0018 -0.211 -0.031 0.242 -0.075 -0.011 0.086 -0.07 -0.01 0.081 29 C 13 -0.3382 -0.0623 0.939 0.4357 0.8741 0.2149 0.8341 -0.4818 0.2685 -6.0E-4 -5.0E-4 0.001 -0.295 -0.248 0.544 -0.105 -0.089 0.194 -0.099 -0.083 0.181 30 H 1 0.0439 -0.48 0.8762 0.6947 0.6449 0.3185 0.7179 -0.5947 -0.3618 -0.0019 -0.001 0.0029 -0.26 -0.131 0.391 -0.093 -0.047 0.14 -0.087 -0.044 0.131 31 C 13 0.0838 0.8125 -0.5769 0.719 0.3515 0.5995 0.6899 -0.465 -0.5548 -0.0017 -0.0013 0.003 -0.902 -0.691 1.593 -0.322 -0.247 0.569 -0.301 -0.231 0.531 32 H 1 0.2206 0.6561 0.7217 -0.5999 -0.4922 0.6308 0.769 -0.5722 0.285 -0.0017 -0.0011 0.0029 -0.231 -0.153 0.384 -0.082 -0.055 0.137 -0.077 -0.051 0.128 33 C 13 3.54748162e+00 2.29563479e+00 -3.70076716e-01 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 6 6 6 6 6 7 1 1 1 1 53 6 6 6 6 6 6 1 1 1 1 1 5 1 6 8 6 1 6 1 6 1 6 1 0.003602781 0.000951816 0.004945728 -0.000242093 0.000163741 -0.001311564 -0.000006885 -0.000210163 0.000060086 0.000351665 0.000098222 0.001228900 0.001088041 0.001677462 -0.005771372 0.010612024 -0.001516546 -0.002568379 -0.000155583 -0.000013623 0.000035000 0.000259958 0.000198063 0.000006867 0.000239530 0.000147324 -0.000098027 0.007051755 0.002852761 -0.002417046 0.005601915 -0.007563884 -0.002288979 0.000307646 0.000342251 -0.000229081 -0.001076804 -0.000358569 -0.000227982 0.000269527 0.000194120 0.000227362 -0.000083551 -0.000047403 -0.000117128 0.000069996 0.000079705 0.000087955 -0.000021893 0.000074656 0.000202419 0.000082731 -0.000258785 0.000038424 -0.000037376 -0.000074144 0.000038043 0.000054880 0.000005030 0.000020504 -0.000000175 -0.000021635 0.000011627 0.000101824 0.000002247 0.000022547 0.070067736 -0.009068118 -0.016559697 0.007049980 0.001127769 -0.000261576 0.010472390 0.000605700 -0.002259952 -0.004992398 0.000114562 0.001098659 -0.115176371 0.013634361 0.025418981 -0.002955407 0.000050319 -0.006219635 -0.114613072 0.013010927 0.028681975 -0.000109636 -0.001630352 0.006689664 0.046892834 -0.004426350 0.013367131 0.021563535 -0.008601625 0.007050201 0.036954858 0.002621784 -0.031782948 0.016775635 -0.004161625 -0.017118707 0.115176371 0.019827585 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7626 0.7626 0.7627 0.7627 0.7627 0.7626 0.7626 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7624 0.7624 0.7625 0.7625 0.7624 0.7623 0.7624 0.7621 0.7623 0.7624 0.7623 0.7623 0.7623 0.7623 0.7623 0.7623 0.7623 0.7623 0.7623 open 1 1 1 -1069.87314602315 -1069.87314714630 -0.000001123151 -1069.87314722144 -0.000000075139 -1069.87314722698 -0.000000005541 -1069.87314723004 -0.000000003052 -1069.87314723048 -0.000000000444 -1069.87314723074 -0.000000000257 -1069.87314723082 -0.000000000080 -1069.87314723085 -0.000000000033 -1069.87314723 9 0.7623 8.772975033377e+02 -5.755215401260e+03 2.140708517326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572561198 LenY= 1572414068 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7623 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H I C C C C C C H H H H H B H C O C H C H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 1 13 17 13 1 13 1 13 1 13 1 -0.00020 0.00003 0.00001 -0.00001 -0.00009 -0.00042 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00645 0.56427 0.00108 0.05581 -0.01240 0.05863 0.01014 0.00987 0.00220 0.00108 0.00223 0.00041 0.00001 0.00009 -0.00005 -0.00008 0.00001 -0.00002 -0.00001 -0.00036 0.00007 0.00014 0.00001 -0.22640 0.03324 0.01290 -0.01045 -0.10110 -0.13506 0.01982 -0.02131 -0.04174 -0.05797 0.01136 7.25538 634.35270 1.21092 62.74199 -13.94412 65.91101 45.33301 44.13317 9.81143 4.81280 9.96981 0.58286 0.03749 0.10210 0.03157 -0.08660 0.06244 -0.02653 -0.02552 -0.40038 0.31184 0.15485 0.02849 -0.08078 0.01186 0.00460 -0.00373 -0.03608 -0.04819 0.00707 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 11 1 12 16 12 1 12 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3 1 0 0 0 1 0 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "16_p_PhI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 5 6 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 25 25 25 27 27 29 29 31 33 2 6 24 3 8 4 7 5 9 6 10 13 23 17 12 18 13 23 13 17 18 14 15 19 16 20 17 21 22 31 33 26 27 29 28 31 30 33 32 34 1.3834 1.3441 1.0909 1.3937 1.09 1.3895 1.0916 1.387 1.0894 1.3413 1.0894 3.2873 1.6143 3.5052 3.1899 3.3119 3.6342 2.3038 1.3788 1.4022 1.0933 1.3784 1.4009 1.0929 1.3973 1.0933 1.3964 1.0923 1.0931 1.5895 1.5929 1.2166 1.4892 1.4876 1.0951 1.3426 1.095 1.3423 1.0975 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 10 1 1 5 4 5 5 13 10 10 13 13 17 5 5 5 11 11 12 13 13 15 14 14 16 15 15 17 9 9 9 12 12 16 6 6 6 11 11 31 26 26 27 25 25 28 25 25 30 23 23 27 23 23 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 9 10 10 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 6 24 24 3 8 8 4 7 7 5 9 9 6 10 13 10 13 13 5 23 23 17 12 18 23 13 17 17 18 18 11 12 14 12 14 14 15 19 19 16 20 20 17 21 21 12 16 22 16 22 22 11 31 33 31 33 33 27 29 29 28 31 31 30 33 33 27 32 32 29 34 34 121.8155 122.2611 115.9117 119.0129 119.3815 121.6038 118.8345 120.5837 120.5812 118.9953 121.7175 119.2845 121.8314 122.0054 101.7217 116.1621 80.9499 87.0221 119.5074 120.3453 120.0596 91.9794 92.6441 110.8833 75.5141 87.0314 97.0594 116.9117 122.1548 120.9305 75.5916 83.5097 89.1643 132.6891 96.6813 125.2959 116.8472 121.5841 121.5687 120.264 119.7394 119.9963 120.5286 119.7542 119.7148 99.1974 74.0691 97.1151 120.1523 119.7523 120.093 106.3065 111.8668 108.5796 107.0844 109.5215 113.2309 120.7369 120.9724 118.2908 114.0089 123.0166 122.9688 114.0464 123.0154 122.9378 121.2166 120.8441 117.8673 121.2009 121.1801 117.619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 6 24 24 2 2 24 24 1 1 8 8 2 2 7 7 3 3 3 9 9 9 3 5 4 4 10 10 13 13 4 4 6 6 13 13 4 4 4 6 6 6 10 10 10 1 1 1 5 5 5 4 4 4 5 5 23 23 23 13 13 13 10 10 10 17 17 17 18 18 18 10 10 10 13 13 13 18 18 18 5 5 11 11 12 12 13 13 19 19 14 14 20 20 15 15 15 21 21 21 6 6 11 11 33 33 6 6 11 11 31 31 26 26 29 29 26 26 27 27 25 25 28 28 25 25 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 9 9 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 17 17 17 12 12 13 13 13 23 23 23 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 31 31 31 31 31 31 33 33 33 33 33 33 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 13 6 10 13 17 17 1 23 1 23 1 23 12 18 12 18 12 18 11 12 14 11 12 14 11 12 14 11 31 33 11 31 33 12 16 22 13 17 5 12 14 6 31 33 5 11 14 5 11 14 5 11 14 9 16 22 9 16 22 9 16 22 15 19 15 19 15 19 16 20 16 20 17 21 17 21 9 12 22 9 12 22 27 32 27 32 27 32 29 34 29 34 29 34 28 31 28 31 30 33 30 33 23 32 23 32 23 34 23 34 0.4838 -179.9915 -178.2206 1.304 -0.0465 176.5497 178.7355 -4.6683 -0.4629 179.2709 -179.9766 -0.2427 0.0325 179.428 -179.7014 -0.3059 0.4154 -179.1926 86.9594 -178.9951 1.397 -92.451 -111.5896 67.8042 -0.4111 -177.0172 179.2185 2.6123 -98.6474 84.7464 -86.5195 -92.8126 93.8516 87.5585 15.4496 9.1565 -138.9957 83.8 -41.8793 -18.172 -155.3764 78.9443 98.916 -38.2883 -163.9676 54.4505 171.0165 -63.3015 -128.9721 -12.4061 113.2759 -39.6124 79.2657 -161.4037 -39.4287 77.332 -17.3738 49.3131 -104.7798 50.2053 -69.5229 167.3308 12.2162 -51.319 96.562 -84.1964 -147.7315 0.1495 96.4319 32.8968 -179.2222 -13.5196 -90.3694 90.1947 76.7289 -0.121 -179.5568 -103.8913 179.2589 -0.177 81.4458 -98.5359 156.834 -23.1477 0.0052 -179.9765 -0.1894 179.5777 179.7923 -0.4406 0.2164 179.6403 -179.5501 -0.1262 -91.569 -0.0551 179.3788 89.007 -179.4792 -0.0453 123.8676 -59.2849 -120.0378 56.8097 0.7829 177.6304 -124.7513 55.3182 119.5616 -60.3688 0.1302 -179.8002 2.9425 -177.9014 -177.0896 2.0665 -1.3664 178.8698 178.6658 -1.098 -1.9019 -178.8403 177.1793 0.2408 0.0816 -179.9856 -179.6614 0.2715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00059 0.00147 0.00231 0.00309 0.00355 0.00400 0.00731 0.00885 0.00935 0.01175 0.01319 0.01373 0.01436 0.01465 0.01513 0.01578 0.01643 0.01713 0.01850 0.01951 0.01976 0.02085 0.02156 0.02237 0.02284 0.02294 0.02497 0.02576 0.02830 0.02976 0.03071 0.03231 0.03982 0.04605 0.04764 0.06028 0.07891 0.08569 0.08882 0.09512 0.09561 0.09934 0.10313 0.10543 0.10680 0.10860 0.11131 0.11204 0.11416 0.11952 0.12171 0.12410 0.12788 0.13504 0.14198 0.14588 0.17040 0.18406 0.19439 0.19952 0.21192 0.22397 0.23455 0.23697 0.27380 0.28758 0.29227 0.31417 0.31822 0.34299 0.34675 0.34965 0.35282 0.35828 0.35963 0.35994 0.36045 0.36246 0.36466 0.36757 0.36926 0.37139 0.37506 0.40242 0.41384 0.44444 0.46261 0.47415 0.49789 0.51004 0.52140 0.55575 0.55780 0.62774 0.88304 Angle between quadratic step and forces= 69.29 degrees. 1 2 0.00038471 0.00000013 0.00000008 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.61419 2.53996 2.06160 2.63373 2.05987 2.62585 2.06277 2.62097 2.05876 2.53465 2.05857 6.21204 3.05058 6.62380 6.02797 6.25851 6.86763 4.35358 2.60553 2.64977 2.06600 2.60487 2.64735 2.06534 2.64054 2.06609 2.63882 2.06408 2.06574 3.00378 3.01011 2.29895 2.81413 2.81120 2.06939 2.53715 2.06917 2.53649 2.07399 2.07544 2.12608 2.13386 2.02304 2.07717 2.08360 2.12239 2.07405 2.10458 2.10454 2.07686 2.12437 2.08191 2.12636 2.12940 1.77538 2.02741 1.41284 1.51882 2.08580 2.10042 2.09544 1.60534 1.61694 1.93528 1.31797 1.51898 1.69401 2.04049 2.13200 2.11064 1.31932 1.45752 1.55621 2.31586 1.68741 2.18683 2.03937 2.12204 2.12177 2.09900 2.08985 2.09433 2.10362 2.09010 2.08942 1.73132 1.29275 1.69498 2.09705 2.09007 2.09602 1.85540 1.95244 1.89507 1.86898 1.91151 1.97625 2.10726 2.11137 2.06456 1.98983 2.14705 2.14621 1.99048 2.14702 2.14567 2.11563 2.10913 2.05717 2.11535 2.11499 2.05284 0.00844 -3.14144 -3.11054 0.02276 -0.00081 3.08137 3.11952 -0.08148 -0.00808 3.12887 -3.14118 -0.00424 0.00057 3.13161 -3.13638 -0.00534 0.00725 -3.12750 1.51773 -3.12405 0.02438 -1.61357 -1.94761 1.18341 -0.00717 -3.08953 3.12795 0.04559 -1.72172 1.47910 -1.51005 -1.61989 1.63802 1.52818 0.26965 0.15981 -2.42593 1.46259 -0.73093 -0.31716 -2.71183 1.37784 1.72641 -0.66826 -2.86177 0.95034 2.98480 -1.10482 -2.25099 -0.21653 1.97704 -0.69137 1.38345 -2.81703 -0.68816 1.34970 -0.30323 0.86068 -1.82875 0.87625 -1.21340 2.92047 0.21321 -0.89569 1.68532 -1.46950 -2.57840 0.00261 1.68305 0.57416 -3.12802 -0.23596 -1.57724 1.57419 1.33917 -0.00211 -3.13386 -1.81324 3.12866 -0.00309 1.42150 -1.71978 2.73727 -0.40400 0.00009 -3.14118 -0.00331 3.13422 3.13797 -0.00769 0.00378 3.13531 -3.13374 -0.00220 -1.59818 -0.00096 3.13075 1.55346 -3.13250 -0.00079 2.16190 -1.03472 -2.09506 0.99152 0.01366 3.10024 -2.17732 0.96549 2.08674 -1.05363 0.00227 -3.13811 0.05136 -3.10497 -3.09080 0.03607 -0.02385 3.12187 3.11831 -0.01916 -0.03319 -3.12135 3.09236 0.00420 0.00142 -3.14134 -3.13568 0.00474 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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AuxInfo=1/0/N:3,2,4,27,29,31,33,1,5,25,23,11,6,26;16,15,17,14,12,13/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHB4HC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s1;;s25;s25;s27;s25;s29;s23s27;s31;s23s29;s33;/rC:.5279,.1996,-2.0978;1.6453,.6668,-2.7664;2.3855,1.7045,-2.2028;1.9702,2.2426,-.9909;.8345,1.7301,-.3817;.1321,.7253,-.9258;3.2784,2.0848,-2.7024;1.9303,.2113,-3.7148;2.5186,3.0483,-.504;.4579,2.1236,.5618;-1.0215,-2.0769,-.0208;2.3474,.2143,2.2822;2.0779,-.7693,1.3542;2.8786,-1.091,.2793;4.0595,-.3529,.1266;4.3804,.6584,1.0359;3.5328,.943,2.1085;1.6806,.4183,3.1241;2.6051,-1.8843,-.421;4.7331,-.5734,-.7059;5.3061,1.2248,.9123;3.7957,1.7289,2.8214;-1.2235,.2096,-.217;-.0732,-.6285,-2.4761;-3.584,1.7969,.672;-4.5369,2.4617,1.0325;-2.4728,1.4863,1.6135;-2.6318,1.8619,2.6298;-3.4972,1.2741,-.718;-4.3608,1.5238,-1.3433;-1.3813,.7923,1.2534;-.6224,.595,2.0214;-2.4555,.5557,-1.1655;-2.4833,.2141,-2.2089; 0.3391344 0.1967193 0.1697508 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= 382 382 382 382 382 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1069.87314723085 -1069.87314723 1 0.7623 8.772975066183e+02 -5.755215400097e+03 2.140708512882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572561198 LenY= 1572414068 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7623 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 10217 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.41D-14 1.00D-09 XBig12= 2.60D+02 3.83D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.41D-14 1.00D-09 XBig12= 2.91D+01 9.21D-01. 102 vectors produced by pass 2 Test12= 4.41D-14 1.00D-09 XBig12= 1.17D+00 1.31D-01. 102 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 2.17D-02 1.75D-02. 102 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 2.29D-04 2.24D-03. 102 vectors produced by pass 5 Test12= 4.41D-14 1.00D-09 XBig12= 2.20D-06 2.03D-04. 102 vectors produced by pass 6 Test12= 4.41D-14 1.00D-09 XBig12= 2.02D-08 1.56D-05. 77 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 1.76D-10 1.39D-06. 20 vectors produced by pass 8 Test12= 4.41D-14 1.00D-09 XBig12= 1.61D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 4.41D-14 1.00D-09 XBig12= 1.77D-14 1.46D-08. 3 vectors produced by pass 10 Test12= 4.41D-14 1.00D-09 XBig12= 2.56D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 817 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.572 -4.016 193.774 -24.288 26.852 186.413 267.874 -2.049 247.837 -35.536 43.681 231.996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H I C C C C C C H H H H H B H C O C H C H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 1 13 17 13 1 13 1 13 1 13 1 -0.00020 0.00003 0.00001 -0.00001 -0.00009 -0.00042 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00645 0.56427 0.00108 0.05581 -0.01240 0.05863 0.01014 0.00987 0.00220 0.00108 0.00223 0.00041 0.00001 0.00009 -0.00005 -0.00008 0.00001 -0.00002 -0.00001 -0.00036 0.00007 0.00014 0.00001 -0.22641 0.03325 0.01289 -0.01044 -0.10111 -0.13505 0.01982 -0.02131 -0.04174 -0.05797 0.01136 7.25549 634.35269 1.21084 62.74196 -13.94410 65.91101 45.33290 44.13327 9.81139 4.81280 9.96985 0.58286 0.03749 0.10211 0.03158 -0.08660 0.06244 -0.02654 -0.02552 -0.40038 0.31185 0.15486 0.02849 -0.08079 0.01186 0.00460 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1069.8731472 0.762342 0. 0.750083 2.992E-9 5.852E-6 0.263401 0.2819269 -1069.5912203 -1069.5902761 -1069.6618301 -9.832337,3.0099758,6.8223612,11.7452192,7.3141785,-6.34826 C01 [X(C16H14B1I1N1O1)] 3.7368801 2.1006669 -0.5117827 0.192434 0.0935374 0.1390754 0.094884 0.1053021 0.1305907 -0.1310989 -0.1090731 0.0621042 -0.2126051 -0.0644932 -0.2309246 -0.0877438 -0.1611198 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0.0545665 0.0306917 0.0745943 -0.092538 250.7514566|13.9407259|166.036981|-20.3379117|10.5249369|212.9706209 -0.000005105 -0.000006890 0.000007461 0.000007254 0.000003528 0.000005337 -0.000001682 -0.000006360 -0.000008919 -0.000008601 0.000011442 0.000000424 -0.000000645 0.000022043 0.000009464 0.000000209 -0.000008782 -0.000015528 -0.000000849 0.000001184 0.000000656 0.000000464 -0.000000763 0.000000066 -0.000000355 -0.000010782 0.000000840 0.000000839 -0.000009894 -0.000005174 0.000003249 -0.000004478 0.000004879 0.000009626 -0.000012562 0.000001124 -0.000012167 0.000015374 -0.000002780 0.000004290 -0.000007146 0.000001144 -0.000000004 0.000003667 -0.000002890 0.000002352 -0.000003197 0.000000415 -0.000001187 0.000010245 0.000004457 -0.000002084 0.000002582 -0.000000072 -0.000000114 0.000000986 0.000000865 -0.000000219 -0.000001610 -0.000000896 -0.000001118 0.000001075 0.000001794 0.000000821 -0.000004341 0.000001378 0.000005488 0.000001141 -0.000011992 -0.000000335 -0.000001760 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AuxInfo=1/0/N:3,2,4,27,29,31,33,1,5,25,23,11,6,26;16,15,17,14,12,13/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHB4HC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s1;;s25;s25;s27;s25;s29;s23s27;s31;s23s29;s33;/rC:.5766,1.4944,-1.8198;1.6773,2.3095,-2.0136;2.3471,2.8166,-.9015;1.8802,2.4937,.3668;.7647,1.6779,.485;.1306,1.1865,-.5899;3.2257,3.4526,-1.0246;2.0048,2.5336,-3.0289;2.3729,2.8566,1.2681;.3495,1.4046,1.4543;-.8777,-1.6271,-1.6238;2.3135,-1.0907,1.7573;2.1171,-1.3174,.4115;2.954,-.8927,-.5982;4.0934,-.1734,-.2149;4.3399,.0884,1.1353;3.4583,-.366,2.1184;1.6211,-1.4628,2.5171;2.7387,-1.1066,-1.6481;4.7933,.1802,-.9769;5.2339,.6448,1.4252;3.6634,-.1659,3.1733;-1.206,.3002,-.4051;.0305,1.0459,-2.6511;-3.6686,.9394,1.1469;-4.6641,1.2155,1.7893;-2.5585,.1594,1.761;-2.7568,-.1649,2.788;-3.5273,1.3713,-.2696;-4.3923,1.9194,-.6573;-1.423,-.1354,1.1081;-.668,-.7322,1.6357;-2.4384,1.1085,-1.0092;-2.4281,1.4698,-2.0463; Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C16H14BINO)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8927699999998 AuxInfo=1/0/N:3,2,4,27,29,31,33,1,5,25,23,11,6,26;16,15,17,14,12,13/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHB4HC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s1;;s25;s25;s27;s25;s29;s23s27;s31;s23s29;s33;/rC:.5766,1.4944,-1.8198;1.6773,2.3095,-2.0136;2.3471,2.8166,-.9015;1.8802,2.4937,.3668;.7647,1.6779,.485;.1306,1.1865,-.5899;3.2257,3.4526,-1.0246;2.0048,2.5336,-3.0289;2.3729,2.8566,1.2681;.3495,1.4046,1.4543;-.8777,-1.6271,-1.6238;2.3135,-1.0907,1.7573;2.1171,-1.3174,.4115;2.954,-.8927,-.5982;4.0934,-.1734,-.2149;4.3399,.0884,1.1353;3.4583,-.366,2.1184;1.6211,-1.4628,2.5171;2.7387,-1.1066,-1.6481;4.7933,.1802,-.9769;5.2339,.6448,1.4252;3.6634,-.1659,3.1733;-1.206,.3002,-.4051;.0305,1.0459,-2.6511;-3.6686,.9394,1.1469;-4.6641,1.2155,1.7893;-2.5585,.1594,1.761;-2.7568,-.1649,2.788;-3.5273,1.3713,-.2696;-4.3923,1.9194,-.6573;-1.423,-.1354,1.1081;-.668,-.7322,1.6357;-2.4384,1.1085,-1.0092;-2.4281,1.4698,-2.0463; chk=16_p_PhI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 11 1 12 16 12 1 12 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3 1 0 0 0 1 0 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "16_p_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 953 A 835 A 835 1316 953 78 77 1667.3675874204 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0313540549 0.000000 1.383372 0.000000 2.392979 1.393709 0.000000 2.734831 2.396088 1.389541 0.000000 2.319805 2.734024 2.392256 1.386959 0.000000 1.344089 2.383436 2.768995 2.384327 1.341280 0.000000 3.388915 2.163804 1.091570 2.160024 3.388880 3.860543 0.000000 2.140454 1.090036 2.173212 3.398150 3.823254 3.357999 2.520351 0.000000 3.823340 3.398921 2.170129 1.089448 2.142142 3.356996 2.517683 4.324771 0.000000 3.283261 3.822120 3.396190 2.170686 1.089350 2.067407 4.314119 4.910561 2.497459 0.000000 3.449206 4.709288 5.537830 5.343168 4.250663 3.162588 6.557449 5.253052 6.247666 4.491331 0.000000 4.742887 5.117168 4.726179 3.868983 3.417972 3.931848 5.404797 6.011443 3.977878 3.189866 4.680090 0.000000 3.906126 4.385050 4.343524 3.818680 3.287269 3.349339 5.103275 5.165104 4.268583 3.408922 3.634196 1.378785 0.000000 3.583618 3.726547 3.770767 3.681253 3.545989 3.506319 4.374553 4.306772 4.228140 4.033995 4.033998 2.448965 1.378437 0.000000 4.210183 3.903563 3.530048 3.514352 3.872716 4.206441 3.815300 4.428150 3.786868 4.392443 5.367549 2.810531 2.367880 1.400918 0.000000 4.987201 4.683827 3.944975 3.525113 3.966263 4.679753 4.150233 5.363949 3.398409 4.213908 6.146459 2.425518 2.727762 2.426559 1.397316 0.000000 5.222560 5.234854 4.525869 3.706328 3.755162 4.562749 4.951166 6.083949 3.505165 3.638792 5.864774 1.402199 2.370089 2.812697 2.425848 1.396402 0.000000 5.352120 5.895855 5.525149 4.510566 3.837605 4.346685 6.267324 6.846624 4.558774 3.311862 4.839251 1.093280 2.168135 3.436059 3.903716 3.421572 2.176542 0.000000 3.386587 3.595790 4.012710 4.214120 4.024945 3.630423 4.627296 3.961793 4.934012 4.651766 3.653726 3.431839 2.161637 1.092928 2.181786 3.426271 3.905463 4.327218 0.000000 4.496505 3.913851 3.597262 3.955292 4.539821 4.785749 3.628845 4.186289 4.249841 5.211257 5.987091 3.903831 3.366315 2.162758 1.093330 2.162271 3.414808 4.997003 2.515517 0.000000 5.739617 5.219777 4.296972 3.973224 4.682436 5.513450 4.232979 5.816658 3.619625 4.943246 7.197966 3.413387 3.820008 3.414131 2.158800 1.092265 2.157557 4.322838 4.328886 2.485989 0.000000 6.100507 6.080787 5.218415 4.257933 4.362192 5.335796 5.559432 6.964541 3.798729 4.050042 6.765251 2.163894 3.368122 3.905807 3.415431 2.162327 1.093144 2.506644 4.998584 4.315143 2.485928 0.000000 2.570002 3.864978 4.382104 3.864123 2.564006 1.614300 5.473628 4.709676 4.705668 2.663958 2.303814 4.358580 3.785013 4.331897 5.323948 5.759711 5.344884 4.431733 4.368550 6.027663 6.703842 6.060757 0.000000 1.090950 2.171413 3.400386 3.824195 3.282289 2.068401 4.318140 2.500733 4.911730 4.133337 3.004230 5.404670 4.395258 4.064377 4.891735 5.815860 6.040788 5.961033 3.601859 5.122186 6.622136 6.970601 2.670055 0.000000 5.208715 6.359614 6.626312 5.814877 4.542858 4.184602 7.652571 7.222564 6.339572 4.056583 4.696019 6.346569 6.253628 7.089399 7.958759 8.053534 7.310323 5.969006 7.283581 8.757290 8.911730 7.686688 2.980208 5.302716 0.000000 6.369312 7.474792 7.678572 6.817943 5.602398 5.352576 8.670087 8.332221 7.244617 5.028327 5.836656 7.348904 7.368755 8.257066 9.090685 9.097763 8.281517 6.870750 8.485786 9.907872 9.921147 8.553954 4.196640 6.464098 1.216550 0.000000 4.943006 6.067377 6.181791 5.205248 3.870137 3.716535 7.215342 7.028747 5.642425 3.178223 4.180168 5.029868 5.085644 6.087709 6.947227 6.927082 6.050345 4.546758 6.425342 7.845119 7.814796 6.388456 2.557593 5.191833 1.489172 2.355734 0.000000 5.924243 6.988543 6.967898 5.867883 4.593579 4.644680 7.963166 7.986892 6.144426 3.727091 5.013269 5.256212 5.543571 6.678979 7.479564 7.290993 6.254383 4.574332 7.125022 8.443797 8.146489 6.431745 3.580124 6.230432 2.178040 2.557449 1.095075 0.000000 4.388625 5.568652 6.082476 5.559247 4.368623 3.676517 7.106619 6.290333 6.275618 4.242959 4.224297 6.654664 6.289052 6.873150 7.775918 8.093948 7.584194 6.504187 6.877667 8.435129 8.953182 8.119249 2.560101 4.293592 1.487623 2.357058 2.555494 3.507480 0.000000 5.120698 6.231519 6.803206 6.381371 5.287517 4.582361 7.779354 6.850100 7.096033 5.216194 5.085687 7.736822 7.347875 7.866291 8.751183 9.100363 8.634814 7.594582 7.809515 9.354251 9.931041 9.160541 3.583007 4.929381 2.177022 2.560339 3.508342 4.346166 1.094960 0.000000 3.902201 5.033362 5.192918 4.286340 2.909055 2.654047 6.247569 5.998970 4.835999 2.373447 3.160031 3.910985 3.796707 4.758454 5.673044 5.767316 4.990173 3.607555 5.085220 6.564260 6.710048 5.489766 1.589530 4.199916 2.489788 3.576788 1.342601 2.145211 2.931901 4.019356 0.000000 4.294999 5.298098 5.303013 4.302289 3.030745 3.044977 6.304762 6.290231 4.718241 2.373591 3.386591 3.005490 3.098091 4.258488 5.138943 5.099301 4.170634 2.559516 4.746467 6.122422 6.064151 4.630986 2.349463 4.693140 3.469316 4.448087 2.093948 2.452067 4.028653 5.114552 1.097509 0.000000 3.145838 4.403503 5.082364 4.739444 3.580114 2.604196 6.130001 5.084501 5.602791 3.732205 3.208951 5.922068 5.353168 5.766434 6.703722 7.182287 6.835803 5.960448 5.667208 7.291166 8.062690 7.506636 1.592882 2.965671 2.488093 3.577236 2.930745 4.017660 1.342255 2.144490 2.657302 3.676663 0.000000 3.013248 4.190517 5.091800 5.043015 4.079801 2.957734 6.077814 4.663389 5.996502 4.469185 3.488985 6.595879 5.870912 6.053467 6.970231 7.604993 7.440735 6.769124 5.787159 7.413158 8.452117 8.186893 2.356891 2.567066 3.466524 4.447072 4.028613 5.113772 2.091572 2.447369 3.679243 4.637163 1.098275 0.000000 C16H14BINO(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8927699999998 AuxInfo=1/0/N:3,2,4,27,29,31,33,1,5,25,23,11,6,26;16,15,17,14,12,13/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHB4HC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s1;;s25;s25;s27;s25;s29;s23s27;s31;s23s29;s33;/rC:.5279,.1996,-2.0978;1.6453,.6668,-2.7664;2.3855,1.7045,-2.2028;1.9702,2.2426,-.9909;.8345,1.7301,-.3817;.1321,.7253,-.9258;3.2784,2.0848,-2.7024;1.9303,.2113,-3.7148;2.5186,3.0483,-.504;.4579,2.1236,.5618;-1.0215,-2.0769,-.0208;2.3474,.2143,2.2822;2.0779,-.7693,1.3542;2.8786,-1.091,.2793;4.0595,-.3529,.1266;4.3804,.6584,1.0359;3.5328,.943,2.1085;1.6806,.4183,3.1241;2.6051,-1.8843,-.421;4.7331,-.5734,-.7059;5.3061,1.2248,.9123;3.7957,1.7289,2.8214;-1.2235,.2096,-.217;-.0732,-.6285,-2.4761;-3.584,1.7969,.672;-4.5369,2.4617,1.0325;-2.4728,1.4863,1.6135;-2.6318,1.8619,2.6298;-3.4972,1.2741,-.718;-4.3608,1.5238,-1.3433;-1.3813,.7923,1.2534;-.6224,.595,2.0214;-2.4555,.5557,-1.1655;-2.4833,.2141,-2.2089; 0.3391344 0.1967193 0.1697508 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= 943 943 943 943 943 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1070.32031998836 -1070.51181424805 -0.191494259685 -1070.70983756635 -0.198023318301 -1070.71009831170 -0.000260745356 -1070.71015878994 -0.000060478237 -1070.71018434654 -0.000025556600 -1070.71018535311 -0.000001006569 -1070.71018560150 -0.000000248395 -1070.71018567312 -0.000000071620 -1070.71018570970 -0.000000036578 -1070.71018573500 -0.000000025302 -1070.71018575070 -0.000000015697 -1070.71018575652 -0.000000005815 -1070.71018575716 -0.000000000646 -1070.71018575724 -0.000000000081 -1070.71018576 15 0.7617 8.822352984238e+02 -5.761754410654e+03 2.141472693108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571027282 LenY= 1570118120 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H I C C C C C C H H H H H B H C O C H C H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 1 13 17 13 1 13 1 13 1 13 1 -0.00011 -0.00001 0.00002 -0.00002 -0.00010 -0.00032 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.01251 0.37218 0.00819 0.04184 -0.00593 0.04411 0.01014 0.00986 0.00278 0.00112 0.00283 0.00028 0.00001 0.00008 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00036 0.00008 0.00011 0.00001 -0.12825 -0.01130 0.02299 -0.01717 -0.11096 -0.10464 0.01425 -0.01995 -0.03843 -0.06346 0.01324 14.05925 418.39781 9.20296 47.03569 -6.66651 49.58440 45.32190 44.08715 12.44358 4.98421 12.64842 0.39446 0.03493 0.08766 0.00893 -0.06532 0.06365 -0.01469 -0.03205 -0.40517 0.34040 0.12635 0.02911 -0.04576 -0.00403 0.00820 -0.00613 -0.03959 -0.03734 0.00508 -0.00712 -0.01371 -0.02264 0.00473 5.01669 149.29474 3.28385 16.78350 -2.37878 17.69295 16.17198 15.73139 4.44018 1.77849 4.51327 0.14075 0.01246 0.03128 0.00319 -0.02331 0.02271 -0.00524 -0.01144 -0.14457 0.12146 0.04509 0.01039 -0.04278 -0.00377 0.00767 -0.00573 -0.03701 -0.03490 0.00475 -0.00666 -0.01282 -0.02117 0.00442 4.68966 139.56249 3.06978 15.68942 -2.22371 16.53958 15.11776 14.70589 4.15073 1.66255 4.21906 0.13158 0.01165 0.02924 0.00298 -0.02179 0.02123 -0.00490 -0.01069 -0.13515 0.11354 0.04215 0.00971 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 -0.001563 -0.001418 -0.001320 -0.001949 -0.002651 -0.001078 -0.000777 -0.000933 -0.001532 -0.001619 0.010289 -0.015330 0.577647 0.031283 0.034381 0.012881 0.029499 -0.011427 -0.006420 0.002518 0.000445 -0.002813 0.002965 -0.000739 0.000799 0.000496 0.001314 0.000893 0.000624 0.000456 0.003554 0.005182 0.000710 0.000369 -0.001610 -0.000838 0.000017 0.001810 0.003400 -0.001002 0.000039 -0.000849 0.002124 0.004428 -0.008476 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0.8162 0.8468 0.5179 -0.1215 -0.0573 0.0217 0.0356 -7.689 2.907 4.782 -2.744 1.037 1.706 -2.565 0.97 1.595 16 C 13 -0.2651 0.4998 0.8246 -0.5063 0.6557 -0.5601 0.8206 0.5659 -0.0792 -0.0465 -0.0035 0.05 -6.236 -0.473 6.708 -2.225 -0.169 2.394 -2.08 -0.158 2.238 17 C 13 -0.4467 0.6873 -0.5727 0.8931 0.3808 -0.2396 -0.0534 0.6185 0.7839 -0.0124 -0.0113 0.0237 -6.603 -6.037 12.641 -2.356 -2.154 4.511 -2.203 -2.014 4.217 18 H 1 -0.3896 0.7358 -0.554 0.8406 0.5298 0.1125 -0.3763 0.4218 0.8249 -0.0121 -0.0111 0.0233 -6.482 -5.946 12.428 -2.313 -2.122 4.435 -2.162 -1.983 4.146 19 H 1 -0.4394 0.7299 -0.5236 0.5528 0.6792 0.4829 0.708 -0.0772 -0.7019 -0.0052 -0.0046 0.0099 -2.794 -2.463 5.258 -0.997 -0.879 1.876 -0.932 -0.822 1.754 20 H 1 -0.4878 0.6658 -0.5646 0.4185 0.7459 0.5181 0.7661 0.0164 -0.6425 -0.0031 0.0015 0.0015 -1.627 0.803 0.824 -0.581 0.287 0.294 -0.543 0.268 0.275 21 H 1 -0.5627 0.6594 -0.4986 0.7361 0.1252 -0.6652 0.3762 0.7413 0.5558 -0.0054 -0.0047 0.0101 -2.878 -2.49 5.369 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2.19339 2.19968 2.20554 2.24468 2.25893 2.27293 2.28213 2.30007 2.31093 2.33519 2.35501 2.35829 2.37061 2.37706 2.38956 2.39218 2.40183 2.41657 2.42514 2.43292 2.43574 2.44719 2.45097 2.45529 2.47537 2.48452 2.49034 2.49989 2.52480 2.53001 2.55890 2.56907 2.58035 2.58927 2.59723 2.60553 2.63019 2.67277 2.67346 2.68210 2.68349 2.70985 2.71048 2.71556 2.71997 2.72990 2.74152 2.74393 2.75768 2.76050 2.76780 2.78221 2.79468 2.80170 2.80848 2.81768 2.82778 2.82834 2.83440 2.84195 2.84799 2.85664 2.86003 2.87004 2.88557 2.88889 2.89373 2.90324 2.90779 2.91536 2.92603 2.93523 2.94224 2.95256 2.96835 2.97509 2.99103 2.99664 3.00551 3.02320 3.02510 3.03557 3.03863 3.04776 3.05453 3.06265 3.06601 3.07020 3.07433 3.07637 3.08954 3.09148 3.09437 3.10209 3.10702 3.11066 3.12132 3.12501 3.13002 3.13815 3.14247 3.14511 3.15202 3.15590 3.16065 3.17126 3.17718 3.18194 3.18646 3.19051 3.19489 3.20222 3.20656 3.21462 3.21813 3.21929 3.22579 3.23513 3.23742 3.24437 3.24939 3.25740 3.26036 3.26924 3.27076 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5.75752 5.79330 5.89653 6.00296 6.00530 6.04424 6.05969 6.06986 6.13388 6.16768 6.21061 6.24183 6.25534 6.27688 6.49979 6.57980 6.64740 6.74615 6.79857 6.92283 6.92766 7.22593 7.23720 15.39149 22.73221 22.94729 22.99182 22.99622 23.09978 23.15582 23.21950 23.25459 23.26105 23.29269 23.30049 23.44298 23.51556 23.80239 23.85827 23.96631 33.04893 34.89352 34.91963 35.12404 43.11806 44.09709 119.81030 2-A. 9.7493 2.7346 -4.3595 11.0241 -150.8610 -144.7067 -123.3468 19.7824 -0.9748 -0.0452 -11.2228 -5.0685 16.2914 19.7824 -0.9748 -0.0452 111.5555 -99.2198 -25.7612 47.1231 -63.9676 -63.3583 6.3964 -22.2331 -9.6705 21.1065 -5700.2777 -1965.3180 -1488.0600 550.2869 56.7425 242.1417 -9.5039 -79.9514 46.2971 -1362.8390 -1119.7875 -605.0982 -71.3214 20.9515 87.1739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1070.7101858 S2=0.761746 S2-1=0. S2A=0.75008 RMSD=7.002e-09 Dipole=3.798314,2.0272555,-0.5239836 Quadrupole=-9.968218,2.9452696,7.0229484,12.0811171,7.8266103,-6.7983393 PG=C01 [X(C16H14B1I1N1O1)] 0 0.5765706122 1.4943568941 -1.8198457558 0 1.6773372827 2.3095186729 -2.0136057316 0 2.3470965736 2.8165729134 -0.9015159127 0 1.8801521918 2.4937055736 0.3667679971 0 0.7647185019 1.6779355076 0.4850176153 0 0.1305832923 1.1864597721 -0.5898576989 0 3.2256610032 3.4525786724 -1.024588179 0 2.0047976385 2.5335838135 -3.0288609562 0 2.3729483794 2.8565643745 1.2680904685 0 0.3495106412 1.4045600153 1.4543228963 0 -0.8777166227 -1.6271234133 -1.6238041769 0 2.3135066928 -1.0906747707 1.7572543618 0 2.1171157884 -1.3173523933 0.4114847061 0 2.9539641761 -0.8926559958 -0.5981717062 0 4.0934465538 -0.1734300788 -0.2149431096 0 4.3398683595 0.088390931 1.1353227544 0 3.4583473239 -0.3660332476 2.11835726 0 1.6211272145 -1.4628276746 2.5171059209 0 2.7386564965 -1.1065783452 -1.6481109697 0 4.7933043603 0.1801587934 -0.9768778434 0 5.2339417695 0.644842187 1.4252151703 0 3.6633578828 -0.1659169499 3.1732921033 0 -1.2059798023 0.3002111095 -0.4051226543 0 0.0304965822 1.0459475762 -2.6510518432 0 -3.6685690667 0.9393908237 1.1468895873 0 -4.6640841549 1.2155329239 1.7892991088 0 -2.5585333703 0.1594368419 1.7609948842 0 -2.7568343702 -0.1649066781 2.7879645527 0 -3.5272931008 1.3713129982 -0.2696230136 0 -4.3922735512 1.9194284118 -0.6573287726 0 -1.4230401336 -0.1353826271 1.1080684916 0 -0.6680468067 -0.7321729798 1.6356587665 0 -2.4384443606 1.108526374 -1.0092169956 0 -2.4280542672 1.4698032143 -2.0463184858