Gaussian 16 GINC-BERON06 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 86 87 379 (5D, 7F) def2SVP 90 90 C1[X(C14H9BIN6O)] C1[X(C14H9BIN6O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 405.90487 0 2 AuxInfo=1/0/N:2,3,29,30,11,10,12,1,13,26,31,32,6,8,28,27,14;19,18,20,17,15,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3B4O1C3C2C3C3C3C3HHHHHIN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s17;s18;s15s19;s15;s17;s18;s19;s20;s13;s10s13;s11s13;s11;s10;s29;s30;/rC:.4904,1.0635,-.5346;.6894,3.2772,-.9604;-.0519,2.7355,-1.9601;1.1024,4.2642,-.9769;-.302,3.2371,-2.8715;.8718,2.3131,.1356;.2681,2.505,.9094;-.4401,1.3557,-1.6318;-.3509,.7344,-2.4103;2.491,-.2114,1.9212;3.5296,-.492,-.492;3.7093,-.1593,.993;1.0355,-.439,-.1252;4.8442,.1408,1.4466;-4.2564,-.4804,.9728;-3.592,.3608,.2689;-3.421,1.4931,-.308;-4.5834,2.2193,-.0261;-5.6041,1.5484,.7867;-5.4459,.1817,1.2961;-3.9649,-1.4715,1.2516;-2.5748,1.8127,-.8796;-4.7214,3.2172,-.3866;-6.5037,2.0795,1.0182;-6.2047,-.2869,1.8874;-.5028,-1.9494,-.6115;1.3196,-.4686,1.4361;2.3504,-.747,-.959;4.7533,-.5297,-1.4264;2.6623,.0351,3.4317;5.662,-.5587,-2.1248;2.7904,.2187,4.5561; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=3_p_PhI.log chk=3_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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 12 12 12 12 12 12 1 1 1 1 1 127 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 0 0 0 0 0 0 1 1 1 1 1 5 2 2 0 0 2 2 -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 /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 12 13 13 13 15 15 15 16 17 17 18 18 19 19 20 29 30 6 8 13 3 4 6 5 8 7 9 22 12 27 30 12 28 29 14 26 27 28 16 20 21 17 18 22 19 23 20 24 25 31 32 1.4683 1.468 1.6499 1.3573 1.07 1.471 1.07 1.4705 1.0 1.0 2.309 1.5325 1.2936 1.5401 1.5324 1.2937 1.5401 1.2584 2.21 1.5872 1.5872 1.2823 1.3992 1.07 1.2823 1.3992 1.07 1.4672 1.07 1.4672 1.07 1.07 1.1465 1.1465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 27 12 12 28 10 10 11 1 1 1 26 26 27 16 16 20 15 16 16 18 17 17 19 18 18 20 15 15 19 8 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 22 27 28 8 13 13 4 6 6 5 8 8 2 7 7 3 9 22 9 22 22 27 30 30 28 29 29 11 14 14 26 27 28 27 28 28 20 21 21 17 18 22 22 19 23 23 20 24 24 19 25 25 17 13 13 109.6574 125.1636 125.1769 124.582 110.7859 124.6202 124.605 110.7477 124.6353 100.6898 111.0825 112.0842 100.7338 113.68 112.4525 112.6864 97.5305 117.3258 119.9674 120.01 120.0219 119.9701 120.0063 120.0229 119.0981 120.4495 120.4492 109.7448 108.6748 108.6688 109.1651 109.1718 111.3984 104.8858 127.5555 127.5587 153.5483 104.8859 127.5551 127.559 116.8869 121.5569 121.5562 122.9063 118.5466 118.5472 116.8869 121.5568 121.5563 147.7862 121.8196 121.8153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 11 10 11 10 29 30 29 30 31 32 31 32 5 19 5 19 -1 -1 -2 -2 179.8943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0286 180.1742 180.0128 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 8 8 13 13 6 6 6 13 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 27 27 30 30 12 30 28 28 29 29 12 29 1 26 28 1 26 27 20 21 16 16 21 21 15 15 16 16 22 22 16 18 17 17 23 23 18 18 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 8 8 22 22 22 12 12 12 12 27 27 12 12 12 12 28 28 27 27 27 28 28 28 16 16 20 20 20 20 17 17 18 18 18 18 22 22 19 19 19 19 20 20 20 20 2 7 2 7 3 9 22 3 9 22 26 27 28 26 27 28 5 8 5 8 1 7 1 7 1 9 22 1 9 22 17 17 17 11 14 11 14 13 13 10 14 10 14 13 13 10 10 10 11 11 11 17 17 19 25 19 25 18 22 19 23 19 23 8 8 20 24 20 24 15 25 15 25 -26.4861 92.3843 153.0102 -88.1195 26.5223 147.3047 -76.3432 -152.9738 -32.1914 104.1606 150.2849 30.9773 -90.4029 -30.2955 -149.6031 89.0167 0.0471 178.8403 -178.7487 0.0445 15.9203 -102.2204 -162.8749 78.9843 -15.9941 -137.4809 98.6613 162.7987 41.3119 -82.5459 -55.2916 -160.2373 79.3508 -3.396 177.2432 176.2886 -3.0722 -12.9362 167.3793 3.3962 -177.243 -176.2883 3.0725 12.9351 -167.3805 -93.0147 147.3155 26.678 93.0197 -147.3102 -26.6766 -0.0022 179.9986 0.0013 -179.9994 -179.9995 -0.0002 0.0019 -179.9989 -0.0007 179.9999 -179.9999 0.0007 -5.5762 174.4228 0.0009 -179.9996 -179.9997 -0.0002 -0.0012 179.9995 179.9992 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 403 A 379 A 680 403 1888.3461754890 32 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 45 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00350 0.00398 0.00656 0.00815 0.00873 0.01047 0.01100 0.01282 0.01435 0.01667 0.01732 0.01842 0.01959 0.02105 0.02336 0.02550 0.02657 0.02873 0.03169 0.03346 0.03710 0.03828 0.04134 0.04369 0.05060 0.05148 0.05322 0.05460 0.05593 0.05886 0.06602 0.09980 0.10388 0.11156 0.12863 0.14743 0.15808 0.15932 0.15981 0.15999 0.16003 0.16047 0.16674 0.18721 0.19676 0.21038 0.21258 0.22040 0.22106 0.22283 0.23439 0.24585 0.24624 0.24835 0.24977 0.24984 0.25022 0.25074 0.28510 0.28710 0.28875 0.29899 0.30340 0.33160 0.35158 0.35518 0.36207 0.37085 0.37219 0.37227 0.37232 0.37234 0.37481 0.38134 0.39656 0.40832 0.43665 0.45499 0.47409 0.47875 0.56021 0.62101 0.65050 0.70584 0.72815 0.83310 1.01368 1.36698 1.37064 -6.61314840e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.52138 2.52722 3.03544 2.57291 2.05027 2.59994 2.05040 2.60326 1.93090 1.92115 9.86186 2.85752 2.39894 2.75677 2.85984 2.39983 2.75587 2.27275 4.32552 2.83884 2.84708 2.60647 2.65298 2.06315 2.60404 2.65045 2.06492 2.64163 2.06580 2.64519 2.06410 2.06524 2.18372 2.18398 1.84978 2.24872 2.18439 2.29125 1.85797 2.13396 2.28685 1.85193 2.14440 1.93218 2.14343 2.20655 1.93273 2.11570 0.97906 2.23474 1.35212 2.29812 2.16493 2.02192 2.09620 2.16239 2.01673 2.10375 1.99394 2.14404 2.14437 1.84717 1.92795 1.88508 1.85106 1.85204 2.08500 2.03673 2.13193 2.11415 2.19035 2.04036 2.12876 2.11406 2.09703 2.09050 2.09565 2.10352 2.09151 2.08811 2.09834 2.08717 2.09767 1.28086 2.06598 2.06607 3.11123 3.09797 3.14531 3.14142 0.01883 3.11477 -3.09760 -0.00166 -0.01723 3.12974 -1.02477 3.10039 -0.03582 2.09285 1.52558 -0.47066 -2.78013 -1.58642 2.70052 0.39105 0.00844 -3.13767 -3.13461 0.00247 -0.01342 -3.10733 3.12688 0.03297 0.00920 -3.13823 0.81139 -3.13645 -0.00070 -2.33426 0.66902 -1.52835 2.48000 0.12644 -3.05809 -2.99707 0.10158 0.04265 -3.11775 -0.13055 3.05399 2.98406 -0.11459 -0.03470 3.13516 -2.41962 1.86978 -0.21806 2.43570 -1.87327 0.21408 0.00703 -3.10579 -0.00204 3.13743 3.11109 -0.03262 -0.00949 3.12725 0.00696 -3.13096 -3.12982 0.01544 -1.44424 1.69230 -0.00272 -3.13404 3.13519 0.00387 0.00017 -3.13928 3.13151 -0.00795 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 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-0.00001 -0.00001 -0.00000 0.00003 0.00004 0.00006 0.00001 -0.00008 0.00001 0.00001 -0.00007 0.00002 -0.00021 -0.00026 -0.00021 -0.00001 -0.00000 0.00002 0.00003 0.00002 -0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00002 0.00004 0.00010 0.00003 -0.00001 -0.00004 -0.00003 -0.00001 0.00004 0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00006 0.00004 0.00004 0.00001 -0.00006 -0.00008 0.00005 0.00015 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 2.52138 2.52722 3.03546 2.57291 2.05027 2.59994 2.05040 2.60325 1.93089 1.92115 9.86164 2.85753 2.39893 2.75677 2.85982 2.39982 2.75586 2.27275 4.32543 2.83887 2.84711 2.60649 2.65298 2.06315 2.60402 2.65047 2.06491 2.64162 2.06580 2.64519 2.06410 2.06524 2.18372 2.18398 1.84978 2.24884 2.18427 2.29124 1.85797 2.13397 2.28684 1.85193 2.14440 1.93218 2.14344 2.20654 1.93273 2.11567 0.97911 2.23478 1.35203 2.29810 2.16494 2.02190 2.09621 2.16238 2.01675 2.10374 1.99394 2.14404 2.14437 1.84720 1.92801 1.88499 1.85107 1.85209 2.08497 2.03673 2.13193 2.11416 2.19035 2.04035 2.12879 2.11403 2.09704 2.09049 2.09565 2.10351 2.09152 2.08811 2.09835 2.08717 2.09767 1.28080 2.06598 2.06610 3.11122 3.09798 3.14531 3.14142 0.01884 3.11475 -3.09748 -0.00157 -0.01724 3.12981 -1.02470 3.10028 -0.03586 2.09282 1.52541 -0.47088 -2.78028 -1.58647 2.70043 0.39103 0.00839 -3.13772 -3.13462 0.00246 -0.01342 -3.10730 3.12692 0.03304 0.00921 -3.13831 0.81141 -3.13644 -0.00077 -2.33424 0.66881 -1.52861 2.47978 0.12643 -3.05809 -2.99706 0.10161 0.04267 -3.11775 -0.13057 3.05396 2.98402 -0.11463 -0.03468 3.13520 -2.41953 1.86981 -0.21808 2.43565 -1.87330 0.21407 0.00707 -3.10573 -0.00204 3.13743 3.11107 -0.03263 -0.00955 3.12728 0.00700 -3.13095 -3.12988 0.01536 -1.44419 1.69245 -0.00272 -3.13405 3.13521 0.00388 0.00016 -3.13931 3.13151 -0.00796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000870 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.141052e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 12 13 13 13 15 15 15 16 17 17 18 18 19 19 20 29 30 6 8 13 3 4 6 5 8 7 9 22 12 27 30 12 28 29 14 26 27 28 16 20 21 17 18 22 19 23 20 24 25 31 32 1.3343 1.3373 1.6063 1.3615 1.085 1.3758 1.085 1.3776 1.0218 1.0166 5.2187 1.5121 1.2695 1.4588 1.5134 1.2699 1.4583 1.2027 2.289 1.5023 1.5066 1.3793 1.4039 1.0918 1.378 1.4026 1.0927 1.3979 1.0932 1.3998 1.0923 1.0929 1.1556 1.1557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 27 12 12 28 10 10 11 1 1 1 26 26 27 16 16 20 15 16 16 18 17 17 19 18 18 20 15 15 19 8 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 22 27 28 8 13 13 4 6 6 5 8 8 2 7 7 3 9 22 9 22 22 27 30 30 28 29 29 11 14 14 26 27 28 27 28 28 20 21 21 17 18 22 22 19 23 23 20 24 24 19 25 25 17 13 13 105.9847 128.8424 125.1563 131.2791 106.4537 122.2672 131.0268 106.1077 122.865 110.7058 122.8096 126.4263 110.737 121.2208 56.0961 128.0413 77.4706 131.6726 124.0411 115.8475 120.1034 123.8956 115.5503 120.536 114.2441 122.8443 122.8634 105.8352 110.4634 108.0074 106.0579 106.1143 119.4617 116.6963 122.1509 121.1319 125.4978 116.9041 121.9689 121.1264 120.1511 119.7767 120.0719 120.5226 119.8348 119.64 120.2263 119.5858 120.1879 73.3877 118.372 118.3773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 11 10 11 29 30 29 31 32 31 5 19 5 -1 -1 -2 178.2604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5006 180.2132 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 8 8 13 13 6 6 6 13 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 27 27 30 30 12 30 28 28 29 29 12 29 1 26 28 1 26 27 20 21 16 16 21 21 15 15 16 16 22 22 16 18 17 17 23 23 18 18 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 8 8 22 22 22 12 12 12 12 27 27 12 12 12 12 28 28 27 27 27 28 28 28 16 16 20 20 20 20 17 17 18 18 18 18 22 22 19 19 19 19 20 20 20 2 7 2 7 3 9 22 3 9 22 26 27 28 26 27 28 5 8 5 8 1 7 1 7 1 9 22 1 9 22 17 17 17 11 14 11 14 13 13 10 14 10 14 13 13 10 10 10 11 11 11 17 17 19 25 19 25 18 22 19 23 19 23 8 8 20 24 20 24 15 25 15 1.0789 178.4634 -177.4796 -0.095 -0.9873 179.321 -58.7152 177.6394 -2.0523 119.9116 87.4095 -26.9667 -159.2896 -90.8954 154.7284 22.4055 0.4835 -179.7755 -179.5998 0.1412 -0.7688 -178.0367 179.1572 1.8893 0.5272 -179.8075 46.4894 -179.7055 -0.0402 -133.7433 38.3323 -87.5682 142.0933 7.2445 -175.2156 -171.7197 5.8201 2.4435 -178.6339 -7.4801 174.9805 170.9739 -6.5654 -1.988 179.6314 -138.6341 107.1307 -12.4941 139.5552 -107.3302 12.2659 0.4026 -177.9488 -0.1169 179.7613 178.2525 -1.8693 -0.5437 179.1781 0.3987 -179.3909 -179.3256 0.8847 -82.7487 96.9616 -0.1558 -179.5671 179.6332 0.222 0.0098 -179.8677 179.4222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0228426257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.90487 AuxInfo=1/0/N:2,3,29,30,11,10,12,1,13,26,31,32,6,8,28,27,14;19,18,20,17,15,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3B4O1C3C2C3C3C3C3HHHHHIN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s17;s18;s15s19;s15;s17;s18;s19;s20;s13;s10s13;s11s13;s11;s10;s29;s30;/rC:.4904,1.0635,-.5346;.6894,3.2772,-.9604;-.0519,2.7355,-1.9601;1.1024,4.2642,-.9769;-.302,3.2371,-2.8715;.8718,2.3131,.1356;.2681,2.505,.9095;-.4401,1.3557,-1.6318;-.3509,.7344,-2.4103;2.491,-.2114,1.9212;3.5296,-.492,-.492;3.7093,-.1593,.993;1.0355,-.439,-.1252;4.8442,.1408,1.4466;-4.2564,-.4804,.9728;-3.592,.3608,.2689;-3.421,1.4931,-.3079;-4.5834,2.2193,-.0262;-5.6041,1.5484,.7867;-5.4459,.1817,1.2961;-3.9649,-1.4715,1.2516;-2.5748,1.8127,-.8796;-4.7214,3.2172,-.3866;-6.5037,2.0794,1.0181;-6.2047,-.2869,1.8874;-.5028,-1.9494,-.6115;1.3196,-.4685,1.4361;2.3504,-.747,-.959;4.7533,-.5297,-1.4264;2.6623,.0351,3.4317;5.662,-.5587,-2.1248;2.7904,.2187,4.5561; 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3.994274 3.877329 3.884031 4.294597 2.288966 5.330424 4.268939 3.617613 4.282598 5.425433 5.902766 5.413478 4.231773 4.265197 6.174594 6.912134 6.153376 0.000000 2.554243 4.378339 4.738881 5.160583 5.777710 3.043762 2.825499 3.791916 4.173687 1.269462 2.867080 2.459111 1.502252 3.537209 3.347815 3.784844 4.800989 5.366952 5.077714 4.128955 2.911854 5.431142 6.320386 5.881579 4.360395 3.065684 0.000000 2.519184 4.679389 4.256999 5.730942 5.012587 3.792087 4.262573 2.903316 2.585556 2.865300 1.269933 2.458978 1.506609 3.537563 5.569348 5.535142 6.195965 6.856753 6.899671 6.298995 5.361434 6.476921 7.588003 7.659727 6.669376 3.069784 2.598656 0.000000 4.792274 6.830217 6.264939 7.871326 6.841022 6.017526 6.448275 4.956980 4.378341 3.853706 1.458341 2.514118 3.755141 2.814719 7.610957 7.735122 8.514086 9.167378 9.084304 8.340889 7.186212 8.809174 9.927250 9.793311 8.529618 5.037381 4.317113 2.370952 0.000000 4.828237 6.436772 6.903322 7.073010 7.923808 5.134014 4.683574 6.005772 6.316181 1.458819 3.857945 2.517575 3.747888 2.819147 4.431834 5.314121 6.539757 6.988252 6.356693 5.089129 3.532369 7.308025 8.028901 7.034255 4.863171 5.017619 2.365879 4.317426 5.013979 0.000000 5.807790 7.762749 7.075365 8.809250 7.530648 7.050162 7.538356 5.803690 5.106760 4.959925 2.613618 3.552691 4.868860 3.584915 8.764361 8.866830 9.611772 10.261547 10.195757 9.477545 8.339237 9.865227 10.988389 10.881899 9.651536 6.040582 5.469825 3.426999 1.155577 6.036809 0.000000 5.843559 7.270499 7.856414 7.797633 8.886310 5.986908 5.410237 7.049047 7.416103 2.613920 4.970179 3.563768 4.856282 3.602939 4.812459 5.854763 7.114833 7.474963 6.701609 5.352316 3.832817 7.952937 8.535447 7.304268 4.941235 6.007024 3.415044 5.471519 6.046292 1.155715 7.013392 0.000000 C14H9BIN6O(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 0 405.90487 AuxInfo=1/0/N:2,3,29,30,11,10,12,1,13,26,31,32,6,8,28,27,14;19,18,20,17,15,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3B4O1C3C2C3C3C3C3HHHHHIN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s17;s18;s15s19;s15;s17;s18;s19;s20;s13;s10s13;s11s13;s11;s10;s29;s30;/rC:-.3863,-1.0191,-1.2251;-2.2454,-1.4327,-2.3844;-1.4135,-2.4982,-2.5472;-3.241,-1.2367,-2.7684;-1.5361,-3.4182,-3.1092;-1.5806,-.5392,-1.5765;-1.9394,.3555,-1.2376;-.2758,-2.2084,-1.8266;.5609,-2.7763,-1.7216;1.6565,1.8226,-.276;3.0773,-.2603,-.5905;3.0473,1.2353,-.361;.7156,-.3672,-.2551;4.0436,1.906,-.2982;-2.5718,1.9241,.4977;-2.8788,.7874,1.2161;-3.8983,-.0926,.9245;-4.6934,.2049,-.192;-4.4311,1.345,-.9572;-3.3777,2.2021,-.6177;-1.7291,2.5669,.7594;-4.0823,-.9852,1.5273;-5.5217,-.4562,-.4603;-5.058,1.5755,-1.8214;-3.1789,3.0931,-1.2185;.1694,-1.0515,1.8598;.5928,1.13,-.2521;2.0459,-1.0009,-.5691;4.3897,-.8258,-.8812;1.582,3.2792,-.244;5.4138,-1.3013,-1.1272;1.4731,4.4296,-.224; 0.2685854 0.1528613 0.1400540 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= 398 398 398 398 398 MxSgAt= 32 MxSgA2= 32. 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= 400 400 400 400 400 MxSgAt= 32 MxSgA2= 32. 1 0.7590 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 C C C H H N H N H C C C B O C C C C C C H H H H H I N N C C N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 13 13 13 13 13 1 1 1 1 1 127 14 14 13 13 14 14 0.00430 0.00040 0.00157 0.00003 0.00000 -0.00139 0.00019 -0.00410 0.00003 -0.00001 0.00034 -0.00013 -0.00059 0.00014 -0.04448 0.19273 -0.04571 0.10772 0.00546 0.10711 0.02015 0.02018 0.00622 0.00037 0.00589 0.00001 0.00035 -0.00156 -0.00021 0.00002 0.00010 0.00001 4.83498 0.45029 1.77016 0.13906 0.00523 -0.44754 0.84085 -1.32345 0.11565 -0.00962 0.38300 -0.15150 -0.85095 -0.08444 -50.00144 216.66150 -51.38743 121.09234 6.14204 120.41355 90.07037 90.22143 27.80266 1.65917 26.33857 0.00893 0.11177 -0.50409 -0.23049 0.02540 0.03101 0.00238 1.72524 0.16067 0.63164 0.04962 0.00187 -0.15969 0.30004 -0.47224 0.04127 -0.00343 0.13666 -0.05406 -0.30364 -0.03013 -17.84176 77.31021 -18.33631 43.20876 2.19163 42.96655 32.13935 32.19325 9.92068 0.59203 9.39826 0.00319 0.03988 -0.17987 -0.08224 0.00906 0.01107 0.00085 1.61278 0.15020 0.59046 0.04638 0.00174 -0.14928 0.28048 -0.44146 0.03858 -0.00321 0.12776 -0.05053 -0.28385 -0.02816 -16.67869 72.27050 -17.14100 40.39206 2.04876 40.16564 30.04424 30.09463 9.27397 0.55344 8.78560 0.00298 0.03728 -0.16815 -0.07688 0.00847 0.01035 0.00079 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 0.003676 0.000199 0.000704 0.000183 -0.000143 0.000806 0.001072 -0.011508 0.001345 0.001004 0.000008 0.000880 0.003023 -0.000035 0.015778 0.742089 -0.010840 0.030636 0.024972 0.043566 -0.007603 -0.007591 -0.003769 0.001952 0.004043 0.004001 0.001892 0.001993 0.000594 0.000560 -0.000013 0.000289 -0.009670 0.000372 -0.000348 0.000308 -0.000277 0.000041 0.000523 0.005747 -0.002192 -0.000500 0.001021 -0.000518 -0.001324 0.001070 0.001688 -0.256869 0.037254 -0.008764 0.000256 -0.026367 0.006502 0.006231 0.007504 -0.000013 -0.004347 0.000792 -0.001493 -0.002492 -0.000427 -0.000437 0.000456 -0.000276 0.005995 -0.000571 -0.000356 -0.000491 0.000420 -0.000846 -0.001595 0.005761 0.000847 -0.000504 -0.001029 -0.000362 -0.001699 -0.001035 -0.017466 -0.485220 -0.026415 -0.021873 -0.025228 -0.017199 0.001101 0.001360 -0.003735 -0.001939 0.000303 -0.004793 -0.000400 0.000499 -0.000166 -0.000123 -0.000443 -0.000012 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 0.006890 0.001569 0.001122 0.000843 0.000760 0.003284 0.002223 0.000860 0.000386 0.000136 -0.001014 0.000149 -0.000353 -0.000658 0.002653 -0.617726 -0.025500 -0.035215 -0.024246 -0.020507 0.004346 0.004370 -0.006172 -0.001877 0.004469 -0.007284 0.000012 -0.000105 0.000023 0.000157 -0.000288 0.000148 -0.015627 -0.000440 -0.001474 -0.000341 -0.001067 -0.000999 0.000364 0.001738 -0.002740 0.000510 0.000186 0.000098 -0.000334 0.000283 -0.053788 -0.214244 -0.021152 0.004881 -0.024949 -0.010726 -0.004627 -0.004611 0.002443 -0.001860 -0.008850 -0.002108 0.001123 -0.000027 -0.000264 0.000532 0.000039 0.000434 -0.005957 -0.001004 -0.001366 -0.000418 -0.001083 -0.000364 0.000450 -0.001260 -0.001107 0.000008 -0.001118 0.000163 -0.000028 -0.000403 -0.061840 0.166412 -0.072940 0.021212 -0.026002 0.024358 -0.013954 -0.013807 -0.006868 -0.001913 -0.004298 0.001497 -0.000043 0.000983 0.000078 0.000094 -0.000347 0.000051 -0.4975 0.8555 -0.1434 0.5612 0.4435 0.6988 -0.6614 -0.2672 0.7008 -0.0127 -0.0103 0.023 -1.701 -1.387 3.088 -0.607 -0.495 1.102 -0.567 -0.463 1.03 1 C 13 -0.5091 0.6957 0.5067 0.5999 -0.1353 0.7885 0.6172 0.7054 -0.3485 -0.0015 -7.0E-4 0.0022 -0.202 -0.098 0.301 -0.072 -0.035 0.107 -0.067 -0.033 0.1 2 C 13 0.1937 0.5964 0.779 0.7095 -0.6336 0.3087 0.6776 0.4929 -0.5458 -0.0018 -9.0E-4 0.0027 -0.237 -0.126 0.363 -0.085 -0.045 0.13 -0.079 -0.042 0.121 3 C 13 -0.1226 0.4764 0.8707 0.7531 -0.5267 0.3942 0.6463 0.704 -0.2942 -7.0E-4 -6.0E-4 0.0013 -0.359 -0.312 0.671 -0.128 -0.111 0.239 -0.12 -0.104 0.224 4 H 1 0.0829 0.7763 0.6249 0.8499 -0.3825 0.3624 -0.5203 -0.501 0.6915 -0.0011 -9.0E-4 0.002 -0.569 -0.501 1.071 -0.203 -0.179 0.382 -0.19 -0.167 0.357 5 H 1 -0.6734 0.713 -0.1952 0.0196 0.2812 0.9594 0.739 0.6423 -0.2034 -0.003 -0.001 0.0039 -0.114 -0.038 0.152 -0.041 -0.013 0.054 -0.038 -0.013 0.051 6 N 14 0.1462 -0.3347 0.9309 -0.6542 0.6732 0.3447 0.7421 0.6594 0.1205 -0.0017 -0.0014 0.0031 -0.907 -0.75 1.658 -0.324 -0.268 0.591 -0.303 -0.25 0.553 7 H 1 0.9931 -0.0562 -0.1027 0.1113 0.7256 0.679 0.0363 -0.6858 0.7269 -0.0117 0.0047 0.007 -0.453 0.181 0.271 -0.162 0.065 0.097 -0.151 0.06 0.091 8 N 14 0.2217 0.8669 0.4465 0.6606 -0.4703 0.5851 0.7172 0.1652 -0.677 -0.0027 -0.0014 0.004 -1.421 -0.724 2.145 -0.507 -0.258 0.765 -0.474 -0.242 0.716 9 H 1 -0.301 0.1978 0.9329 -0.016 0.9771 -0.2123 0.9535 0.0788 0.2909 -7.0E-4 -5.0E-4 0.0012 -0.089 -0.068 0.157 -0.032 -0.024 0.056 -0.03 -0.023 0.052 10 C 13 0.1868 0.4506 0.873 0.8736 0.3303 -0.3573 -0.4493 0.8294 -0.3319 -0.0016 -5.0E-4 0.002 -0.21 -0.061 0.271 -0.075 -0.022 0.097 -0.07 -0.02 0.09 11 C 13 -0.0514 0.8565 -0.5136 -0.1365 0.5034 0.8532 0.9893 0.1139 0.0911 -6.0E-4 -3.0E-4 9.0E-4 -0.084 -0.038 0.122 -0.03 -0.013 0.043 -0.028 -0.013 0.041 12 C 13 0.0797 0.1373 0.9873 0.0688 0.9874 -0.1428 0.9944 -0.0793 -0.0692 -0.0017 -0.0013 0.0031 -0.296 -0.23 0.526 -0.106 -0.082 0.188 -0.099 -0.077 0.176 13 B 11 -0.1756 0.126 0.9764 0.8891 0.4461 0.1024 -0.4227 0.8861 -0.1904 -0.0011 -3.0E-4 0.0015 0.082 0.024 -0.106 0.029 0.009 -0.038 0.027 0.008 -0.035 14 O 17 0.3857 0.5203 0.762 0.7341 -0.6733 0.0881 -0.5588 -0.5254 0.6416 -0.0869 0.0069 0.08 -11.663 0.924 10.739 -4.162 0.33 3.832 -3.89 0.308 3.582 15 C 13 0.24 0.7393 -0.6291 0.394 0.5181 0.7591 0.8872 -0.4301 -0.167 -0.599 -0.4829 1.0819 -80.385 -64.794 145.179 -28.683 -23.12 51.804 -26.813 -21.613 48.427 16 C 13 0.3846 0.5236 0.7602 0.9169 -0.1213 -0.3803 -0.1069 0.8433 -0.5268 -0.0874 0.0013 0.0861 -11.723 0.176 11.547 -4.183 0.063 4.12 -3.91 0.059 3.852 17 C 13 0.3495 0.6804 -0.6441 0.4022 0.512 0.759 0.8462 -0.5243 -0.0948 -0.0469 -0.005 0.0519 -6.297 -0.668 6.966 -2.247 -0.238 2.485 -2.101 -0.223 2.323 18 C 13 0.3904 0.5204 0.7594 0.2302 0.7435 -0.6279 0.8914 -0.4199 -0.1705 -0.0559 0.0147 0.0412 -7.498 1.974 5.524 -2.675 0.704 1.971 -2.501 0.658 1.843 19 C 13 0.1081 0.7936 -0.5988 0.3822 0.5229 0.7619 0.9177 -0.3113 -0.2468 -0.0475 -0.0059 0.0534 -6.38 -0.787 7.167 -2.276 -0.281 2.557 -2.128 -0.262 2.391 20 C 13 0.4076 0.5096 0.7578 0.8846 -0.4263 -0.1892 0.2266 0.7474 -0.6245 -0.0108 -0.0087 0.0195 -5.747 -4.646 10.393 -2.051 -1.658 3.709 -1.917 -1.55 3.467 21 H 1 0.4177 0.5098 0.7521 0.8794 -0.4351 -0.1934 0.2287 0.7422 -0.63 -0.0106 -0.0087 0.0193 -5.634 -4.663 10.297 -2.01 -1.664 3.674 -1.879 -1.555 3.435 22 H 1 0.4045 0.5213 0.7514 0.8401 0.1129 -0.5306 -0.3615 0.8459 -0.3922 -0.0072 -0.0061 0.0133 -3.833 -3.277 7.11 -1.368 -1.169 2.537 -1.279 -1.093 2.372 23 H 1 0.3886 0.521 0.7599 0.2357 0.7411 -0.6287 0.8907 -0.4235 -0.1652 -0.0042 0.001 0.0032 -2.242 0.54 1.702 -0.8 0.193 0.607 -0.748 0.18 0.568 24 H 1 0.3775 0.5394 0.7527 -0.5723 0.7749 -0.2684 0.728 0.3294 -0.6012 -0.0072 -0.0062 0.0134 -3.85 -3.286 7.136 -1.374 -1.172 2.546 -1.284 -1.096 2.38 25 H 1 0.428 0.3011 0.8522 0.4743 0.7278 -0.4954 0.7693 -0.6162 -0.1686 -0.0053 -0.005 0.0103 -0.572 -0.535 1.107 -0.204 -0.191 0.395 -0.191 -0.178 0.369 26 I 127 -0.025 0.9976 0.0649 -0.3772 -0.0695 0.9235 0.9258 -0.0014 0.3781 -0.0015 -9.0E-4 0.0024 -0.058 -0.033 0.091 -0.021 -0.012 0.032 -0.019 -0.011 0.03 27 N 14 0.0195 0.9579 -0.2864 0.0464 0.2853 0.9573 0.9987 -0.032 -0.0389 -0.0028 8.0E-4 0.002 -0.108 0.031 0.077 -0.038 0.011 0.027 -0.036 0.01 0.026 28 N 14 -0.1068 0.9325 -0.345 0.2793 0.3612 0.8897 0.9542 -0.0013 -0.299 -5.0E-4 -2.0E-4 7.0E-4 -0.062 -0.029 0.091 -0.022 -0.01 0.032 -0.021 -0.01 0.03 29 C 13 -0.0495 0.9797 -0.1944 -0.4926 0.1453 0.858 0.8688 0.1383 0.4754 -5.0E-4 -4.0E-4 9.0E-4 -0.062 -0.055 0.118 -0.022 -0.02 0.042 -0.021 -0.018 0.039 30 C 13 0.115 0.3479 0.9305 0.9191 0.3181 -0.2325 -0.3768 0.8819 -0.2831 -6.0E-4 -1.0E-4 7.0E-4 -0.022 -0.005 0.027 -0.008 -0.002 0.009 -0.007 -0.002 0.009 31 N 14 -3.38787177e+00 2.43125596e+00 -2.25676283e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 1 1 7 1 7 1 6 6 6 5 8 6 6 6 6 6 6 1 1 1 1 1 53 7 7 6 6 7 7 -0.058409630 0.028171731 -0.003008647 -0.030845582 -0.030405307 0.003535979 0.007489405 -0.011633293 0.035450554 0.004040163 0.013191948 0.009491497 -0.008539344 -0.000160522 -0.013418257 -0.007338747 -0.038020588 -0.109106141 0.000016423 0.000327520 0.032099477 0.120274283 0.046145896 0.056203100 -0.010956189 -0.023879185 -0.012281863 -0.030468547 -0.009676458 -0.011891483 -0.029058194 -0.008724301 -0.011315877 0.084427640 0.025950998 0.034615201 0.039040543 -0.017273376 0.030236292 -0.069239168 -0.018467712 -0.028221942 -0.064430838 -0.015881060 0.039848600 0.124834254 -0.071645898 -0.032162535 -0.030234962 0.069200137 -0.014154770 -0.036990741 -0.024654609 0.029790269 0.034328369 -0.019321336 -0.009184606 -0.003953796 0.049067532 -0.019270932 0.002576597 -0.015791125 0.005740485 0.010772001 0.007208057 -0.009351935 -0.008005081 0.017911482 -0.003709786 -0.013419982 0.007973185 0.003410638 -0.016517403 -0.003295505 0.009881798 -0.004072740 -0.003474472 -0.002214475 0.013995930 0.028826961 0.002565590 0.012212426 0.031265840 -0.001589168 -0.050513119 -0.002650564 0.050442140 0.001570160 -0.015778335 -0.069205068 0.016724577 0.000623024 -0.015120328 0.000691293 0.004869337 0.021896194 0.124834254 0.035187872 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7596 0.7616 0.7620 0.7628 0.7627 0.7622 0.7620 0.7619 0.7619 0.7618 0.7618 0.7618 0.7619 0.7621 0.7622 0.7622 0.7623 0.7622 0.7623 0.7623 0.7623 0.7624 0.7637 0.7623 0.7621 0.7622 0.7621 0.7622 0.7622 0.7622 0.7622 0.7622 0.7621 0.7621 0.7621 0.7621 0.7621 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 open 1 1 1 -1264.17241260806 -1264.17241314774 -0.000000539684 -1264.17241317504 -0.000000027299 -1264.17241317658 -0.000000001534 -1264.17241317809 -0.000000001509 -1264.17241317819 -0.000000000105 -1264.17241317821 -0.000000000021 -1264.17241317825 -0.000000000040 -1264.17241318 8 0.7620 1.070527735344e+03 -6.868409537077e+03 2.537113886078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572529486 LenY= 1572366636 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. 0.7620 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 C C C H H N H N H C C C B O C C C C C C H H H H H I N N C C N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 13 13 13 13 13 1 1 1 1 1 127 14 14 13 13 14 14 0.00008 -0.00006 -0.00003 0.00000 -0.00000 -0.00062 0.00003 -0.00004 0.00000 -0.00004 0.00011 -0.00005 -0.00035 -0.00005 0.00635 0.57065 0.00495 0.05801 -0.01256 0.05810 0.01037 0.01026 0.00219 0.00111 0.00216 0.00002 -0.00114 0.00081 -0.00006 -0.00002 0.00004 0.00002 0.09398 -0.07146 -0.02949 0.01234 -0.00618 -0.20192 0.14572 -0.01223 0.01128 -0.04215 0.12794 -0.05348 -0.49497 0.02930 7.13821 641.51786 5.56417 65.21387 -14.12195 65.31966 46.35285 45.86199 9.77706 4.97503 9.66651 0.01362 -0.36989 0.26193 -0.06423 -0.02173 0.01276 0.00764 0.03353 -0.02550 -0.01052 0.00440 -0.00220 -0.07205 0.05200 -0.00436 0.00402 -0.01504 0.04565 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2.25905 2.27429 2.29246 2.30357 2.32672 2.32928 2.34173 2.34736 2.34882 2.36964 2.37282 2.38003 2.38177 2.39512 2.40041 2.41729 2.43288 2.46386 2.47489 2.48251 2.49261 2.51548 2.53966 2.58203 2.58831 2.65017 2.69477 2.69965 2.71076 2.71544 2.72124 2.73230 2.74401 2.76121 2.77533 2.78479 2.78807 2.80204 2.81418 2.84546 2.86543 2.90133 2.90722 2.91074 2.92359 2.93833 2.95467 2.97299 3.03655 3.04289 3.06616 3.07347 3.09391 3.09980 3.15749 3.17555 3.18612 3.21773 3.26118 3.29383 3.32181 3.38361 3.41021 3.53783 3.58806 3.60893 3.62189 3.65874 3.67396 3.73007 18.86596 18.95311 19.15352 56.71757 2-A. -4.03774549e+00 -2.17327170e+00 -2.22229105e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2629 -5.5239 -5.6485 12.9517 -172.0284 -161.1813 -140.9696 2.6873 15.8778 8.6724 -13.9686 -3.1215 17.0901 2.6873 15.8778 8.6724 -257.6710 -196.8188 61.0426 -62.7309 -18.9837 28.4503 -20.0566 -42.3275 -5.2232 -5.3782 -7638.5036 -3122.4297 -1609.1638 272.8641 430.5576 -137.3986 42.4163 87.4971 -38.6427 -1712.1238 -1335.4825 -626.6774 -109.8938 78.6789 63.2008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1264.1724132 0.762045 0. 0.750077 7.26E-9 5.869E-6 -14.7074595,18.5488877,-3.8414282,-3.6435972,-1.3077249,-4.439587 C01 [X(C14H9B1I1N6O1)] -3.1162168 3.4827678 -2.0309105 -0.000002786 0.000005460 0.000011029 -0.000002617 -0.000005046 -0.000003308 0.000002407 -0.000005430 -0.000002795 0.000000543 -0.000000495 -0.000003414 0.000000180 -0.000003086 -0.000003156 -0.000002716 -0.000000777 -0.000004777 0.000001566 0.000000526 -0.000003718 0.000001470 0.000007002 0.000001568 -0.000000923 -0.000008908 -0.000000215 -0.000004822 -0.000000350 -0.000002337 -0.000002008 0.000000879 -0.000000378 0.000001106 0.000003912 0.000005449 -0.000009229 -0.000020310 -0.000022441 -0.000001292 0.000002811 0.000002101 0.000001509 0.000006082 0.000012451 -0.000007112 0.000004433 -0.000014562 0.000017084 -0.000014962 -0.000002700 -0.000002368 0.000004443 0.000005102 -0.000003062 0.000000055 -0.000005450 0.000000852 -0.000001221 -0.000003958 -0.000000144 0.000000701 0.000000215 -0.000003906 0.000000160 0.000003243 0.000001378 -0.000001396 -0.000004326 -0.000000547 0.000000105 -0.000003208 -0.000001623 0.000002388 -0.000001641 0.000003816 0.000006563 0.000010022 0.000003940 0.000000089 0.000011156 0.000009166 0.000004874 0.000009507 0.000000255 0.000001343 0.000002357 0.000000078 0.000005152 0.000002093 0.000000806 0.000000565 0.000003453 -0.000001003 0.000004436 0.000002638 405.90487 AuxInfo=1/0/N:2,3,29,30,11,10,12,1,13,26,31,32,6,8,28,27,14;19,18,20,17,15,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3B4O1C3C2C3C3C3C3HHHHHIN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s17;s18;s15s19;s15;s17;s18;s19;s20;s13;s10s13;s11s13;s11;s10;s29;s30;/rC:.1983,1.4029,-.9927;-1.2522,3.0626,-1.3281;-.317,3.1279,-2.3154;-2.1271,3.6727,-1.1293;-.2087,3.8133,-3.1496;-.9008,1.9998,-.5282;-1.4119,1.6603,.2889;.5646,2.097,-2.0756;1.3915,1.8428,-2.6096;1.6685,-.4109,1.7817;3.2983,-.2314,-.1594;3.0793,-.6305,1.2839;.9492,.0979,-.4329;3.9627,-1.0432,1.9881;-2.6078,-.0235,1.5564;-2.9905,-.4838,.3137;-3.8185,.18,-.5653;-4.319,1.4227,-.1503;-3.9674,1.9392,1.1002;-3.1173,1.2236,1.9514;-1.9214,-.5812,2.1964;-4.0743,-.2338,-1.5438;-4.9883,1.9851,-.8067;-4.3658,2.9043,1.4211;-2.8476,1.6316,2.9287;-.066,-1.6881,-1.4423;.6998,-.0602,1.04;2.3654,.1192,-.9465;4.6853,-.2362,-.6098;1.4616,-.6046,3.2127;5.7755,-.2173,-.9924;1.2513,-.739,4.3412; Gaussian 16 GINC-BERON06 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C14H9BIN6O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.90487 AuxInfo=1/0/N:2,3,29,30,11,10,12,1,13,26,31,32,6,8,28,27,14;19,18,20,17,15,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3B4O1C3C2C3C3C3C3HHHHHIN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s17;s18;s15s19;s15;s17;s18;s19;s20;s13;s10s13;s11s13;s11;s10;s29;s30;/rC:.1983,1.4029,-.9927;-1.2522,3.0626,-1.3281;-.317,3.1279,-2.3154;-2.1271,3.6727,-1.1293;-.2087,3.8133,-3.1496;-.9008,1.9998,-.5282;-1.4119,1.6603,.2889;.5646,2.097,-2.0756;1.3915,1.8428,-2.6096;1.6685,-.4109,1.7817;3.2983,-.2314,-.1594;3.0793,-.6305,1.2839;.9492,.0979,-.4329;3.9627,-1.0432,1.9881;-2.6078,-.0235,1.5564;-2.9905,-.4838,.3137;-3.8185,.18,-.5653;-4.319,1.4227,-.1503;-3.9674,1.9392,1.1002;-3.1173,1.2236,1.9514;-1.9214,-.5812,2.1964;-4.0743,-.2338,-1.5438;-4.9883,1.9851,-.8067;-4.3658,2.9043,1.4211;-2.8476,1.6316,2.9287;-.066,-1.6881,-1.4423;.6997,-.0602,1.04;2.3654,.1192,-.9465;4.6853,-.2362,-.6098;1.4616,-.6046,3.2127;5.7755,-.2173,-.9924;1.2513,-.739,4.3412; 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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 12 12 12 12 12 12 1 1 1 1 1 127 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 0 0 0 0 0 0 1 1 1 1 1 5 2 2 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "3_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 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 12 13 13 13 15 15 15 16 17 17 18 18 19 19 20 29 30 6 8 13 3 4 6 5 8 7 9 22 12 27 30 12 28 29 14 26 27 28 16 20 21 17 18 22 19 23 20 24 25 31 32 1.3343 1.3373 1.6063 1.3615 1.085 1.3758 1.085 1.3776 1.0218 1.0166 5.2187 1.5121 1.2695 1.4588 1.5134 1.2699 1.4583 1.2027 2.289 1.5023 1.5066 1.3793 1.4039 1.0918 1.378 1.4026 1.0927 1.3979 1.0932 1.3998 1.0923 1.0929 1.1556 1.1557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 27 12 12 28 10 10 11 1 1 1 26 26 27 16 16 20 15 16 16 18 17 17 19 18 18 20 15 15 19 8 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 22 27 28 8 13 13 4 6 6 5 8 8 2 7 7 3 9 22 9 22 22 27 30 30 28 29 29 11 14 14 26 27 28 27 28 28 20 21 21 17 18 22 22 19 23 23 20 24 24 19 25 25 17 13 13 105.9847 128.8424 125.1563 131.2791 106.4537 122.2672 131.0268 106.1077 122.865 110.7058 122.8096 126.4263 110.737 121.2208 56.0961 128.0413 77.4706 131.6726 124.0411 115.8475 120.1034 123.8956 115.5503 120.536 114.2441 122.8443 122.8634 105.8352 110.4634 108.0074 106.0579 106.1143 119.4617 116.6963 122.1509 121.1319 125.4978 116.9041 121.9689 121.1264 120.1511 119.7767 120.0719 120.5226 119.8348 119.64 120.2263 119.5858 120.1879 73.3877 118.372 118.3773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 A55 A56 11 10 11 10 29 30 29 30 31 32 31 32 5 19 5 19 -1 -1 -2 -2 178.2604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.5006 180.2132 179.9902 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 8 8 13 13 6 6 6 13 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 27 27 30 30 12 30 28 28 29 29 12 29 1 26 28 1 26 27 20 21 16 16 21 21 15 15 16 16 22 22 16 18 17 17 23 23 18 18 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 8 8 22 22 22 12 12 12 12 27 27 12 12 12 12 28 28 27 27 27 28 28 28 16 16 20 20 20 20 17 17 18 18 18 18 22 22 19 19 19 19 20 20 20 20 2 7 2 7 3 9 22 3 9 22 26 27 28 26 27 28 5 8 5 8 1 7 1 7 1 9 22 1 9 22 17 17 17 11 14 11 14 13 13 10 14 10 14 13 13 10 10 10 11 11 11 17 17 19 25 19 25 18 22 19 23 19 23 8 8 20 24 20 24 15 25 15 25 1.0789 178.4634 -177.4796 -0.095 -0.9873 179.321 -58.7152 177.6394 -2.0523 119.9116 87.4095 -26.9667 -159.2896 -90.8954 154.7284 22.4055 0.4835 -179.7755 -179.5998 0.1412 -0.7688 -178.0367 179.1572 1.8893 0.5272 -179.8075 46.4894 -179.7055 -0.0402 -133.7433 38.3323 -87.5682 142.0933 7.2445 -175.2156 -171.7197 5.8201 2.4435 -178.6339 -7.4801 174.9805 170.9739 -6.5654 -1.988 179.6314 -138.6341 107.1307 -12.4941 139.5552 -107.3302 12.2659 0.4026 -177.9488 -0.1169 179.7613 178.2525 -1.8693 -0.5437 179.1781 0.3987 -179.3909 -179.3256 0.8847 -82.7487 96.9616 -0.1558 -179.5671 179.6332 0.222 0.0098 -179.8677 179.4222 -0.4553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00289 0.00497 0.00672 0.00839 0.00969 0.00998 0.01116 0.01205 0.01561 0.01708 0.01837 0.01892 0.02018 0.02371 0.02447 0.02548 0.02901 0.03038 0.03225 0.03293 0.03458 0.03498 0.04046 0.04354 0.04460 0.04664 0.05654 0.05726 0.06654 0.07020 0.07396 0.07828 0.08300 0.09177 0.09874 0.10425 0.10589 0.10776 0.11155 0.11484 0.11611 0.12087 0.12109 0.13190 0.13919 0.17221 0.17666 0.18018 0.18043 0.18379 0.19200 0.19947 0.21100 0.21588 0.21879 0.22377 0.24833 0.25529 0.25962 0.28311 0.29142 0.30119 0.33386 0.35079 0.36189 0.36243 0.36352 0.36447 0.36636 0.36707 0.38520 0.38660 0.42191 0.42542 0.42799 0.44500 0.46431 0.47314 0.47805 0.49466 0.49931 0.52612 0.58864 0.67601 0.70916 0.77266 0.93484 1.31085 1.31236 Angle between quadratic step and forces= 66.29 degrees. 1 2 0.00047378 0.00000011 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.52138 2.52722 3.03544 2.57291 2.05027 2.59994 2.05040 2.60326 1.93090 1.92115 9.86186 2.85752 2.39894 2.75677 2.85984 2.39983 2.75587 2.27275 4.32552 2.83884 2.84708 2.60647 2.65298 2.06315 2.60404 2.65045 2.06492 2.64163 2.06580 2.64519 2.06410 2.06524 2.18372 2.18398 1.84978 2.24872 2.18439 2.29125 1.85797 2.13396 2.28685 1.85193 2.14440 1.93218 2.14343 2.20655 1.93273 2.11570 0.97906 2.23474 1.35212 2.29812 2.16493 2.02192 2.09620 2.16239 2.01673 2.10375 1.99394 2.14404 2.14437 1.84717 1.92795 1.88508 1.85106 1.85204 2.08500 2.03673 2.13193 2.11415 2.19035 2.04036 2.12876 2.11406 2.09703 2.09050 2.09565 2.10352 2.09151 2.08811 2.09834 2.08717 2.09767 1.28086 2.06598 2.06607 3.11123 3.09797 3.14531 3.14142 0.01883 3.11477 -3.09760 -0.00166 -0.01723 3.12974 -1.02477 3.10039 -0.03582 2.09285 1.52558 -0.47066 -2.78013 -1.58642 2.70052 0.39105 0.00844 -3.13767 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AuxInfo=1/0/N:2,3,29,30,11,10,12,1,13,26,31,32,6,8,28,27,14;19,18,20,17,15,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3B4O1C3C2C3C3C3C3HHHHHIN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s17;s18;s15s19;s15;s17;s18;s19;s20;s13;s10s13;s11s13;s11;s10;s29;s30;/rC:-.3863,-1.0191,-1.2251;-2.2454,-1.4327,-2.3844;-1.4135,-2.4982,-2.5472;-3.241,-1.2367,-2.7684;-1.5361,-3.4182,-3.1092;-1.5806,-.5392,-1.5765;-1.9394,.3555,-1.2376;-.2758,-2.2084,-1.8266;.5609,-2.7763,-1.7216;1.6565,1.8226,-.276;3.0773,-.2603,-.5905;3.0473,1.2353,-.361;.7156,-.3672,-.2551;4.0436,1.906,-.2982;-2.5718,1.9241,.4977;-2.8788,.7874,1.2161;-3.8983,-.0926,.9245;-4.6934,.2049,-.192;-4.4311,1.345,-.9572;-3.3777,2.2021,-.6177;-1.7291,2.5669,.7594;-4.0823,-.9852,1.5273;-5.5217,-.4562,-.4603;-5.058,1.5755,-1.8214;-3.1789,3.0931,-1.2185;.1694,-1.0515,1.8598;.5928,1.13,-.2521;2.0459,-1.0009,-.5691;4.3897,-.8258,-.8812;1.582,3.2792,-.244;5.4138,-1.3013,-1.1272;1.4731,4.4296,-.224; 0.2685854 0.1528613 0.1400540 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= 400 400 400 400 400 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1264.17241317826 -1264.17241318 1 0.7620 1.070527734385e+03 -6.868409537675e+03 2.537113887635e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572529486 LenY= 1572366636 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. 0.7620 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.11D-14 1.01D-09 XBig12= 2.68D+02 3.75D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.11D-14 1.01D-09 XBig12= 4.53D+01 1.30D+00. 96 vectors produced by pass 2 Test12= 5.11D-14 1.01D-09 XBig12= 3.37D+00 1.77D-01. 96 vectors produced by pass 3 Test12= 5.11D-14 1.01D-09 XBig12= 8.78D-02 4.37D-02. 96 vectors produced by pass 4 Test12= 5.11D-14 1.01D-09 XBig12= 1.00D-03 3.97D-03. 96 vectors produced by pass 5 Test12= 5.11D-14 1.01D-09 XBig12= 1.01D-05 4.55D-04. 96 vectors produced by pass 6 Test12= 5.11D-14 1.01D-09 XBig12= 1.01D-07 3.05D-05. 85 vectors produced by pass 7 Test12= 5.11D-14 1.01D-09 XBig12= 8.76D-10 3.47D-06. 29 vectors produced by pass 8 Test12= 5.11D-14 1.01D-09 XBig12= 7.80D-12 3.21D-07. 3 vectors produced by pass 9 Test12= 5.11D-14 1.01D-09 XBig12= 8.86D-14 3.72D-08. 3 vectors produced by pass 10 Test12= 5.11D-14 1.01D-09 XBig12= 1.34D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.58D-15 Solved reduced A of dimension 792 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.503 22.026 218.067 2.511 -6.324 175.213 278.212 30.718 265.577 4.069 -15.092 216.227 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 C C C H H N H N H C C C B O C C C C C C H H H H H I N N C C N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 13 13 13 13 13 1 1 1 1 1 127 14 14 13 13 14 14 0.00008 -0.00006 -0.00003 0.00000 -0.00000 -0.00062 0.00003 -0.00004 0.00000 -0.00004 0.00011 -0.00005 -0.00035 -0.00005 0.00635 0.57065 0.00495 0.05801 -0.01256 0.05810 0.01037 0.01026 0.00219 0.00111 0.00216 0.00002 -0.00114 0.00081 -0.00006 -0.00002 0.00004 0.00002 0.09398 -0.07146 -0.02949 0.01234 -0.00618 -0.20192 0.14572 -0.01223 0.01128 -0.04215 0.12797 -0.05349 -0.49498 0.02930 7.13835 641.51777 5.56414 65.21383 -14.12189 65.31960 46.35274 45.86206 9.77704 4.97501 9.66655 0.01362 -0.36989 0.26192 -0.06425 -0.02173 0.01276 0.00764 0.03353 -0.02550 -0.01052 0.00440 -0.00220 -0.07205 0.05200 -0.00436 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0.000000026 0.000011164 0.000009122 0.000004887 0.000009482 0.000000382 0.000001355 0.000002299 0.000000129 0.000005115 0.000002146 0.000000779 0.000000563 0.000003480 -0.000001013 0.000004452 0.000002607 405.90487 AuxInfo=1/0/N:2,3,29,30,11,10,12,1,13,26,31,32,6,8,28,27,14;19,18,20,17,15,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3B4O1C3C2C3C3C3C3HHHHHIN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s17;s18;s15s19;s15;s17;s18;s19;s20;s13;s10s13;s11s13;s11;s10;s29;s30;/rC:.1983,1.4029,-.9927;-1.2522,3.0626,-1.3281;-.317,3.1279,-2.3154;-2.1271,3.6727,-1.1293;-.2087,3.8133,-3.1496;-.9008,1.9998,-.5282;-1.4119,1.6603,.2889;.5646,2.097,-2.0756;1.3915,1.8428,-2.6096;1.6685,-.4109,1.7817;3.2983,-.2314,-.1594;3.0793,-.6305,1.2839;.9492,.0979,-.4329;3.9627,-1.0432,1.9881;-2.6078,-.0235,1.5564;-2.9905,-.4838,.3137;-3.8185,.18,-.5653;-4.319,1.4227,-.1503;-3.9674,1.9392,1.1002;-3.1173,1.2236,1.9514;-1.9214,-.5812,2.1964;-4.0743,-.2338,-1.5438;-4.9883,1.9851,-.8067;-4.3658,2.9043,1.4211;-2.8476,1.6316,2.9287;-.066,-1.6881,-1.4423;.6998,-.0602,1.04;2.3654,.1192,-.9465;4.6853,-.2362,-.6098;1.4616,-.6046,3.2127;5.7755,-.2173,-.9924;1.2513,-.739,4.3412; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C14H9BIN6O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.90487 AuxInfo=1/0/N:2,3,29,30,11,10,12,1,13,26,31,32,6,8,28,27,14;19,18,20,17,15,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3B4O1C3C2C3C3C3C3HHHHHIN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s17;s18;s15s19;s15;s17;s18;s19;s20;s13;s10s13;s11s13;s11;s10;s29;s30;/rC:.1983,1.4029,-.9927;-1.2522,3.0626,-1.3281;-.317,3.1279,-2.3154;-2.1271,3.6727,-1.1293;-.2087,3.8133,-3.1496;-.9008,1.9998,-.5282;-1.4119,1.6603,.2889;.5646,2.097,-2.0756;1.3915,1.8428,-2.6096;1.6685,-.4109,1.7817;3.2983,-.2314,-.1594;3.0793,-.6305,1.2839;.9492,.0979,-.4329;3.9627,-1.0432,1.9881;-2.6078,-.0235,1.5564;-2.9905,-.4838,.3137;-3.8185,.18,-.5653;-4.319,1.4227,-.1503;-3.9674,1.9392,1.1002;-3.1173,1.2236,1.9514;-1.9214,-.5812,2.1964;-4.0743,-.2338,-1.5438;-4.9883,1.9851,-.8067;-4.3658,2.9043,1.4211;-2.8476,1.6316,2.9287;-.066,-1.6881,-1.4423;.6997,-.0602,1.04;2.3654,.1192,-.9465;4.6853,-.2362,-.6098;1.4616,-.6046,3.2127;5.7755,-.2173,-.9924;1.2513,-.739,4.3412; chk=3_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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 12 12 12 12 12 12 1 1 1 1 1 127 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 0 0 0 0 0 0 1 1 1 1 1 5 2 2 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "3_p_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 986 A 858 A 858 1384 986 87 86 1996.6230160197 32 32 32 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 -0.0275135434 0.000000 2.229630 0.000000 2.234031 1.361523 0.000000 3.252450 1.084956 2.231583 0.000000 3.260020 2.229448 1.085024 2.789532 0.000000 1.334255 1.375831 2.192670 2.159599 3.261849 0.000000 2.074057 2.146266 3.183570 2.563708 4.231566 1.021786 0.000000 1.337348 2.189121 1.377587 3.259422 2.167319 2.133423 3.112580 0.000000 2.057058 3.181160 2.158086 4.233277 2.595227 3.100299 4.036561 1.016629 0.000000 3.626126 5.501502 5.766469 6.289392 6.759091 4.212866 4.000926 4.731450 4.943622 0.000000 3.602089 5.737893 5.385555 6.754079 6.131872 4.769329 5.095626 4.070130 3.733837 2.540900 0.000000 4.197396 6.262912 6.214220 7.172758 7.086219 5.103308 5.139016 5.004907 4.911752 1.512137 1.513361 0.000000 1.606285 3.799603 3.785264 4.767370 4.746061 2.654944 2.921797 2.615820 2.824577 2.383429 2.387736 2.831166 0.000000 5.388788 7.419548 7.364405 8.309230 8.208622 6.264568 6.251612 6.157980 6.006527 2.388664 2.389987 1.202689 4.030425 0.000000 4.050532 4.436373 5.492702 4.594115 6.528591 3.369375 2.423159 5.267999 6.069016 4.299713 6.153742 5.725939 4.077287 6.663145 0.000000 3.928752 4.277148 5.206199 4.483799 6.180455 3.353172 2.662608 5.000841 5.758589 4.885340 6.311594 6.148658 4.051835 7.173801 1.379286 0.000000 4.220562 3.934090 4.900375 3.921507 5.736746 3.438893 2.951675 5.016768 5.838565 5.997061 7.140203 7.187277 4.770276 8.280279 2.451247 1.377997 0.000000 4.595281 3.671716 4.859154 3.290207 5.621854 3.487115 2.949655 5.292600 6.231792 6.553270 7.794838 7.810817 5.439619 8.901708 2.816488 2.369630 1.402558 0.000000 4.692631 3.811824 5.138475 3.370754 5.974926 3.472571 2.695582 5.536167 6.518378 6.144138 7.686829 7.502894 5.469310 8.518734 2.430812 2.728320 2.427103 1.397889 0.000000 4.437690 4.197002 5.447309 4.058212 6.417619 3.415139 2.421309 5.525896 6.443221 5.060024 6.908786 6.502405 4.846463 7.434068 1.403897 2.369226 2.813293 2.429200 1.399772 0.000000 4.312824 5.113428 6.057094 5.403598 7.129144 3.889275 2.987071 5.621649 6.320515 3.617722 5.737284 5.083509 3.951544 5.905817 1.091772 2.167278 3.435947 3.907928 3.426474 2.178938 0.000000 4.608367 4.344683 5.100299 4.384494 5.822351 4.011336 3.746162 5.218674 5.943316 6.638465 7.501363 7.702412 5.155510 8.815987 3.435908 2.165028 1.092707 2.178452 3.423986 3.905886 4.329520 0.000000 5.222477 3.923094 5.040091 3.337422 5.628091 4.096956 3.754453 5.697129 6.631174 7.533476 8.602241 8.734908 6.241385 9.853990 3.909641 3.367776 2.164503 1.093173 2.163464 3.418734 5.001100 2.510380 0.000000 5.376976 4.156554 5.513955 3.479455 6.244871 4.077216 3.399222 6.098148 7.107726 6.894425 8.430192 8.242798 6.289844 9.234042 3.417716 3.820558 3.415698 2.160186 1.092275 2.159790 4.327279 4.326967 2.489074 0.000000 4.970712 4.765831 6.011973 4.599226 6.976339 3.984427 3.005142 6.074789 6.977671 5.087495 7.125931 6.553729 5.297978 7.376944 2.163411 3.366539 3.906167 3.418954 2.166150 1.092879 2.508175 4.998763 4.319855 2.489511 0.000000 3.134656 4.897911 4.900983 5.751935 5.762002 3.890130 4.002520 3.889169 3.994274 3.877329 3.884031 4.294597 2.288966 5.330424 4.268939 3.617613 4.282598 5.425433 5.902766 5.413478 4.231773 4.265197 6.174594 6.912134 6.153376 0.000000 2.554243 4.378339 4.738881 5.160583 5.777710 3.043762 2.825499 3.791916 4.173687 1.269462 2.867080 2.459111 1.502252 3.537209 3.347815 3.784844 4.800989 5.366952 5.077714 4.128955 2.911854 5.431142 6.320386 5.881579 4.360395 3.065684 0.000000 2.519184 4.679389 4.256999 5.730942 5.012587 3.792087 4.262573 2.903316 2.585556 2.865300 1.269933 2.458978 1.506609 3.537563 5.569348 5.535142 6.195965 6.856753 6.899671 6.298995 5.361434 6.476921 7.588003 7.659727 6.669376 3.069784 2.598656 0.000000 4.792274 6.830217 6.264939 7.871326 6.841022 6.017526 6.448275 4.956980 4.378341 3.853706 1.458341 2.514118 3.755141 2.814719 7.610957 7.735122 8.514086 9.167378 9.084304 8.340889 7.186212 8.809174 9.927250 9.793311 8.529618 5.037381 4.317113 2.370952 0.000000 4.828237 6.436772 6.903322 7.073010 7.923808 5.134014 4.683574 6.005772 6.316181 1.458819 3.857945 2.517575 3.747888 2.819147 4.431834 5.314121 6.539757 6.988252 6.356693 5.089129 3.532369 7.308025 8.028901 7.034255 4.863171 5.017619 2.365879 4.317426 5.013979 0.000000 5.807790 7.762749 7.075365 8.809250 7.530648 7.050162 7.538356 5.803690 5.106760 4.959925 2.613618 3.552691 4.868860 3.584915 8.764361 8.866830 9.611772 10.261547 10.195757 9.477545 8.339237 9.865227 10.988389 10.881899 9.651536 6.040582 5.469825 3.426999 1.155577 6.036809 0.000000 5.843559 7.270499 7.856414 7.797633 8.886310 5.986908 5.410237 7.049047 7.416103 2.613920 4.970179 3.563768 4.856282 3.602939 4.812459 5.854763 7.114833 7.474963 6.701609 5.352316 3.832817 7.952937 8.535447 7.304268 4.941235 6.007024 3.415044 5.471519 6.046292 1.155715 7.013392 0.000000 C14H9BIN6O(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 0 405.90487 AuxInfo=1/0/N:2,3,29,30,11,10,12,1,13,26,31,32,6,8,28,27,14;19,18,20,17,15,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3B4O1C3C2C3C3C3C3HHHHHIN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s17;s18;s15s19;s15;s17;s18;s19;s20;s13;s10s13;s11s13;s11;s10;s29;s30;/rC:-.3863,-1.0191,-1.2251;-2.2454,-1.4327,-2.3844;-1.4135,-2.4982,-2.5472;-3.241,-1.2367,-2.7684;-1.5361,-3.4182,-3.1092;-1.5806,-.5392,-1.5765;-1.9394,.3555,-1.2376;-.2758,-2.2084,-1.8266;.5609,-2.7763,-1.7216;1.6565,1.8226,-.276;3.0773,-.2603,-.5905;3.0473,1.2353,-.361;.7156,-.3672,-.2551;4.0436,1.906,-.2982;-2.5718,1.9241,.4977;-2.8788,.7874,1.2161;-3.8983,-.0926,.9245;-4.6934,.2049,-.192;-4.4311,1.345,-.9572;-3.3777,2.2021,-.6177;-1.7291,2.5669,.7594;-4.0823,-.9852,1.5273;-5.5217,-.4562,-.4603;-5.058,1.5755,-1.8214;-3.1789,3.0931,-1.2185;.1694,-1.0515,1.8598;.5928,1.13,-.2521;2.0459,-1.0009,-.5691;4.3897,-.8258,-.8812;1.582,3.2792,-.244;5.4138,-1.3013,-1.1272;1.4731,4.4296,-.224; 0.2685854 0.1528613 0.1400540 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= 967 965 965 965 967 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1264.73724290721 -1264.98180929819 -0.244566390978 -1265.23440173897 -0.252592440784 -1265.23470136226 -0.000299623285 -1265.23475518168 -0.000053819422 -1265.23477283440 -0.000017652716 -1265.23477486952 -0.000002035123 -1265.23477513171 -0.000000262187 -1265.23477521761 -0.000000085905 -1265.23477525983 -0.000000042222 -1265.23477529516 -0.000000035324 -1265.23477531183 -0.000000016676 -1265.23477531907 -0.000000007242 -1265.23477532079 -0.000000001714 -1265.23477532101 -0.000000000226 -1265.23477532112 -0.000000000109 -1265.23477532 16 0.7614 1.076173207846e+03 -6.876011434500e+03 2.538007948856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570898796 LenY= 1569925614 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. 0.7614 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 C C C H H N H N H C C C B O C C C C C C H H H H H I N N C C N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 13 13 13 13 13 1 1 1 1 1 127 14 14 13 13 14 14 0.00006 -0.00006 -0.00003 0.00000 -0.00000 -0.00050 0.00003 -0.00002 0.00000 -0.00004 0.00006 -0.00004 -0.00024 -0.00002 0.01299 0.37556 0.01169 0.04358 -0.00613 0.04335 0.01037 0.01025 0.00276 0.00116 0.00276 0.00003 -0.00096 0.00085 -0.00004 -0.00001 0.00001 0.00002 0.07256 -0.06233 -0.03311 0.01819 -0.00745 -0.16083 0.15139 -0.00706 0.00986 -0.04255 0.06193 -0.04572 -0.34586 0.00966 14.60250 422.20262 13.13625 48.99102 -6.88929 48.73307 46.37073 45.82585 12.34315 5.18511 12.33443 0.02440 -0.30957 0.27472 -0.04831 -0.01105 0.00365 0.00548 0.02589 -0.02224 -0.01181 0.00649 -0.00266 -0.05739 0.05402 -0.00252 0.00352 -0.01518 0.02210 -0.01632 -0.12341 0.00345 5.21053 150.65239 4.68734 17.48121 -2.45827 17.38917 16.54623 16.35180 4.40434 1.85017 4.40123 0.00871 -0.11046 0.09803 -0.01724 -0.00394 0.00130 0.00196 0.02420 -0.02079 -0.01104 0.00607 -0.00248 -0.05365 0.05050 -0.00236 0.00329 -0.01419 0.02066 -0.01525 -0.11537 0.00322 4.87087 140.83164 4.38178 16.34164 -2.29802 16.25560 15.46761 15.28586 4.11723 1.72957 4.11432 0.00814 -0.10326 0.09164 -0.01612 -0.00369 0.00122 0.00183 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 0.000005 -0.001316 -0.000759 -0.001271 -0.000494 -0.001842 -0.003862 -0.000297 -0.000092 0.001690 0.000585 0.001003 0.002559 0.000865 -0.046670 0.006384 0.023106 0.004651 -0.003551 -0.001916 -0.004478 0.002209 0.004012 -0.000294 -0.004886 0.010549 0.002341 0.001476 0.000610 0.000973 0.000155 0.000565 -0.001046 -0.000531 0.000049 -0.000733 0.000157 -0.001776 -0.005051 -0.000032 0.000030 -0.001007 -0.001004 -0.000587 -0.001694 -0.000105 0.027854 -0.457170 -0.004369 -0.031275 -0.000003 -0.028036 0.012639 0.009783 -0.001228 0.000153 0.003729 -0.002012 -0.002069 -0.000524 -0.000297 -0.000306 -0.000368 0.000065 0.001041 0.001847 0.000710 0.002004 0.000337 0.003617 0.008913 0.000329 0.000062 -0.000683 0.000419 -0.000416 -0.000865 -0.000760 0.018816 0.450786 -0.018738 0.026625 0.003553 0.029952 -0.008161 -0.011992 -0.002784 0.000140 0.001157 -0.008537 -0.000271 -0.000952 -0.000312 -0.000668 0.000213 -0.000630 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 -0.001618 -0.000327 -0.000387 0.000175 -0.000217 -0.001048 -0.001257 -0.000971 -0.000738 0.000661 -0.000249 0.000207 -0.001579 0.000250 0.037390 -0.240757 0.081974 -0.022935 0.023527 -0.027106 0.013237 0.017298 0.005974 0.001511 0.000923 -0.011647 0.001153 -0.000448 -0.000203 0.001107 -0.000118 0.000995 -0.002487 -0.000489 -0.000502 0.000214 -0.000225 -0.002206 -0.004777 -0.000852 -0.000665 -0.001312 -0.000319 -0.000584 -0.002409 -0.000259 0.031515 0.654181 0.076147 0.030055 0.034069 0.027235 -0.004946 0.000144 0.004502 0.001658 -0.000226 -0.000402 -0.003101 -0.001107 -0.000366 -0.000783 -0.000091 -0.000361 0.001868 0.002109 0.001235 0.001563 0.000819 0.002585 0.001790 0.001388 0.000797 -0.000351 -0.000058 -0.000140 0.000738 -0.000108 -0.091440 -0.213918 -0.003323 0.000995 -0.026215 -0.007895 -0.010137 -0.000666 0.002488 -0.001370 -0.007418 0.000100 -0.000686 0.000700 0.000068 -0.000488 -0.000017 -0.000402 0.4983 0.8597 -0.1122 0.6487 -0.2839 0.7061 -0.5752 0.4246 0.6991 -0.0022 -0.002 0.0042 -0.299 -0.268 0.567 -0.107 -0.096 0.202 -0.1 -0.089 0.189 1 C 13 0.0939 0.8654 -0.4923 0.987 -0.0162 0.1597 -0.1303 0.5009 0.8556 -0.0018 -0.0014 0.0032 -0.237 -0.187 0.424 -0.085 -0.067 0.151 -0.079 -0.062 0.141 2 C 13 0.9675 0.2118 0.1381 -0.0814 0.7782 -0.6227 -0.2393 0.5912 0.7702 -9.0E-4 -9.0E-4 0.0018 -0.123 -0.121 0.243 -0.044 -0.043 0.087 -0.041 -0.04 0.081 3 C 13 -0.3633 0.8578 -0.3637 0.9293 0.3057 -0.2072 0.0666 0.4133 0.9082 -0.0015 -0.0013 0.0027 -0.784 -0.673 1.457 -0.28 -0.24 0.52 -0.262 -0.224 0.486 4 H 1 0.3695 0.7367 -0.5663 0.9099 -0.1631 0.3815 -0.1887 0.6562 0.7306 -6.0E-4 -5.0E-4 0.0011 -0.311 -0.293 0.604 -0.111 -0.105 0.215 -0.104 -0.098 0.201 5 H 1 0.4795 0.8592 -0.1786 0.8185 -0.3646 0.4441 -0.3164 0.3591 0.878 -0.0029 -0.0026 0.0055 -0.112 -0.099 0.211 -0.04 -0.035 0.075 -0.037 -0.033 0.07 6 N 14 0.7299 0.6661 0.1537 -0.6053 0.7342 -0.3075 -0.3177 0.1314 0.9391 -0.006 -0.0048 0.0108 -3.209 -2.542 5.752 -1.145 -0.907 2.052 -1.071 -0.848 1.919 7 H 1 0.3482 0.7973 -0.4931 0.8187 -0.0024 0.5743 -0.4566 0.6036 0.6535 -0.0013 -9.0E-4 0.0022 -0.051 -0.034 0.085 -0.018 -0.012 0.03 -0.017 -0.011 0.028 8 N 14 0.5131 0.7893 -0.3374 0.6706 -0.1232 0.7315 -0.5358 0.6016 0.5925 -8.0E-4 -7.0E-4 0.0015 -0.421 -0.364 0.785 -0.15 -0.13 0.28 -0.141 -0.121 0.262 9 H 1 0.2978 0.3887 0.8719 -0.34 0.8966 -0.2836 0.892 0.212 -0.3992 -0.0013 -0.0011 0.0024 -0.173 -0.154 0.327 -0.062 -0.055 0.117 -0.058 -0.051 0.109 10 C 13 0.1644 0.9836 0.0746 0.5721 -0.1567 0.805 0.8035 -0.0896 -0.5885 -0.0011 2.0E-4 8.0E-4 -0.141 0.027 0.114 -0.05 0.01 0.041 -0.047 0.009 0.038 11 C 13 0.1629 0.6822 0.7128 -0.3245 0.7193 -0.6143 0.9317 0.1312 -0.3386 -7.0E-4 -6.0E-4 0.0012 -0.092 -0.075 0.167 -0.033 -0.027 0.06 -0.031 -0.025 0.056 12 C 13 0.4309 0.8513 0.2994 0.2893 -0.4446 0.8477 0.8547 -0.2787 -0.4379 -0.0022 -0.0021 0.0043 -0.382 -0.355 0.738 -0.136 -0.127 0.263 -0.128 -0.118 0.246 13 B 11 0.1372 0.1033 0.9851 -0.2514 0.9656 -0.0663 0.9581 0.2386 -0.1584 -8.0E-4 -2.0E-4 0.001 0.058 0.012 -0.07 0.021 0.004 -0.025 0.019 0.004 -0.023 14 O 17 0.6264 -0.5483 -0.5541 0.7787 0.4073 0.4772 0.036 0.7304 -0.6821 -0.1073 -0.0078 0.1151 -14.396 -1.047 15.443 -5.137 -0.373 5.51 -4.802 -0.349 5.151 15 C 13 0.5414 0.8224 -0.1746 0.611 -0.5276 -0.5902 0.5775 -0.2129 0.7881 -0.5703 -0.4177 0.9879 -76.523 -56.045 132.569 -27.305 -19.998 47.304 -25.525 -18.695 44.22 16 C 13 0.6442 -0.5206 -0.5603 0.0651 -0.6926 0.7184 0.7621 0.4993 0.4122 -0.1094 -0.0086 0.118 -14.677 -1.158 15.835 -5.237 -0.413 5.65 -4.896 -0.386 5.282 17 C 13 0.5117 0.8295 -0.2241 0.6114 -0.5347 -0.5833 0.6037 -0.1615 0.7807 -0.0457 -0.004 0.0497 -6.131 -0.532 6.664 -2.188 -0.19 2.378 -2.045 -0.178 2.223 18 C 13 0.6151 -0.5301 -0.5837 0.5421 0.8218 -0.1752 0.5726 -0.2087 0.7929 -0.0562 0.0211 0.0351 -7.536 2.832 4.704 -2.689 1.011 1.678 -2.514 0.945 1.569 19 C 13 0.573 0.8105 -0.1212 0.6131 -0.5221 -0.5928 0.5438 -0.2654 0.7961 -0.046 -0.0052 0.0512 -6.175 -0.694 6.869 -2.203 -0.247 2.451 -2.06 -0.231 2.291 20 C 13 -0.3367 0.5003 0.7977 0.8289 -0.2444 0.5031 0.4467 0.8306 -0.3324 -0.0124 -0.0114 0.0238 -6.633 -6.074 12.707 -2.367 -2.167 4.534 -2.212 -2.026 4.238 21 H 1 -0.4682 0.3889 0.7934 0.6228 -0.4917 0.6085 0.6268 0.7791 -0.012 -0.0124 -0.0113 0.0237 -6.618 -6.032 12.65 -2.361 -2.152 4.514 -2.207 -2.012 4.22 22 H 1 0.6221 -0.5845 -0.5208 0.0421 -0.6393 0.7678 0.7818 0.4996 0.3731 -0.0054 -0.0046 0.01 -2.865 -2.459 5.324 -1.022 -0.877 1.9 -0.956 -0.82 1.776 23 H 1 0.6313 -0.5373 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON06 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1265.2347753 S2=0.761407 S2-1=0. S2A=0.750074 RMSD=4.269e-09 Dipole=-3.2162416,3.4381384,-2.0224167 Quadrupole=-14.7399141,18.8199073,-4.0799932,-3.7246505,-1.3802341,-4.3713527 PG=C01 [X(C14H9B1I1N6O1)] 0 0.1983195647 1.4028619068 -0.9927469517 0 -1.2522356554 3.0625934212 -1.328052886 0 -0.3170395454 3.127926188 -2.3154159877 0 -2.1270924322 3.6727167683 -1.1292977105 0 -0.2086996343 3.8132940529 -3.1495688511 0 -0.9008164865 1.9997699859 -0.5281637294 0 -1.4119433215 1.6602578166 0.2888595747 0 0.5646452304 2.0969789848 -2.075570307 0 1.3915418118 1.8427997045 -2.6095837217 0 1.6684836481 -0.4109217612 1.7817077464 0 3.2982550286 -0.2314390267 -0.1593756234 0 3.0793433751 -0.6305290664 1.2839075111 0 0.9492135724 0.0979186231 -0.4328952511 0 3.9626840623 -1.0431917538 1.9880944659 0 -2.6078062301 -0.0235036968 1.5563598587 0 -2.990520423 -0.4837935685 0.3137442282 0 -3.8185185708 0.1799830665 -0.565286093 0 -4.319035602 1.4227371136 -0.1502990305 0 -3.9673548527 1.9392377451 1.1001569109 0 -3.1172550498 1.2236288507 1.951388642 0 -1.9213512736 -0.5812378791 2.1964216665 0 -4.0742553853 -0.2337599411 -1.5437668546 0 -4.9882647142 1.9851072643 -0.8067290046 0 -4.3657845312 2.9042932493 1.4210733943 0 -2.8475947185 1.6316163491 2.9287391198 0 -0.0659566557 -1.6881144952 -1.4422923871 0 0.6997502119 -0.0601860258 1.0400376357 0 2.3654075543 0.1191638558 -0.9465247541 0 4.6852722997 -0.2362002194 -0.6098414925 0 1.4615776963 -0.6046345322 3.2127272691 0 5.7755363704 -0.2173476112 -0.9923689377 0 1.2512856661 -0.7390403589 4.3411725603