Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 71 72 329 (5D, 7F) def2SVP 87 87 C1[X(C12H13BIN4)] C1[X(C12H13BIN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 337.87067 0 2 AuxInfo=1/0/N:12,10,11,2,3,1,15,27,6,8,29,28;20,19,21,18,16,17/E:(2,3)(4,5)(9,10)(11,12);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:31nC3C3C3HHNHNHC3C3CHHB4C3C2C3C3C3C3HHHHHIN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s18;s19;s16s20;s16;s18;s19;s20;s21;s15;s11s15;s10s15;s12;s12;/rC:.7454,1.0679,.2442;.7131,3.3528,.1232;-.2343,2.8859,-.7107;.9555,4.3863,.3667;-.9699,3.4483,-1.2842;1.5681,2.2778,.4869;1.891,2.305,1.4486;-.0462,1.5149,-.9019;-.8569,.937,-1.0954;3.7278,-.1529,1.1142;3.5154,-.0524,-1.3586;4.3208,.4143,-.161;4.4305,-.2636,1.967;4.0647,-.0988,-2.322;1.6403,-.2661,.0374;-3.9476,-.776,-.3519;-2.924,-.078,.2623;-3.0907,1.1729,.8297;-4.3629,1.7563,.7727;-5.4211,1.0788,.1623;-5.2158,-.184,-.3992;-3.7672,-1.7615,-.7905;-2.2536,1.7016,1.297;-4.5257,2.7473,1.2068;-6.412,1.539,.1216;-6.0471,-.7099,-.8787;.0633,-1.9298,.0893;2.2996,-.3822,-1.3035;2.5178,-.4928,1.243;5.3914,.1646,-.2608;4.2474,1.5168,-.1113; /usr/local/CompChem/Gaussian/g16/g16 Output=46_PhI_p.log chk=46_PhI_p.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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 12 12 12 12 12 12 1 1 1 1 1 127 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 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 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 0 0 0 0 0 0 1 1 1 1 1 5 2 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 6 8 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 18 18 19 19 20 20 21 6 8 15 3 4 6 5 8 7 9 17 12 13 29 12 14 28 30 31 27 28 29 17 21 22 18 19 23 20 24 21 25 26 1.4831 1.4629 1.6196 1.3457 1.0891 1.4209 1.0893 1.3969 1.0148 1.0142 2.6733 1.5164 1.1106 1.2635 1.5168 1.11 1.261 1.104 1.106 2.2929 1.4987 1.5083 1.3828 1.4004 1.0937 1.3836 1.4007 1.0948 1.397 1.0941 1.3972 1.0933 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 8 12 12 13 12 12 14 10 10 10 11 11 30 1 1 1 27 27 28 17 17 21 9 9 16 17 17 19 18 18 20 19 19 21 16 16 20 11 10 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 17 13 29 29 14 28 28 11 30 31 30 31 31 27 28 29 28 29 29 21 22 22 16 18 18 19 23 23 20 24 24 21 25 25 20 26 26 15 15 100.3172 112.727 116.7804 128.6466 108.6447 121.7877 128.5045 109.3062 121.7053 103.9766 110.6972 114.4416 105.3934 114.069 118.5417 137.5211 115.8277 124.1184 120.0539 115.8154 123.9128 120.2709 109.9549 111.7562 108.0062 111.9603 107.8762 107.0904 102.401 114.9098 110.0657 105.4607 105.8406 116.5898 118.1643 120.7216 121.1139 122.5777 87.6036 123.3158 117.9903 121.2986 120.705 120.2518 119.7563 119.9918 120.171 119.9178 119.9111 120.1064 119.9764 119.9171 116.2939 115.7977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 15 6 6 15 15 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 3 8 8 13 13 13 29 29 29 12 13 14 14 14 28 28 28 12 14 1 27 29 1 27 28 21 21 22 22 17 17 22 22 9 9 16 16 17 17 23 23 18 18 24 24 19 19 25 25 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 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 8 8 8 8 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 9 9 17 17 12 12 12 12 12 12 29 29 12 12 12 12 12 12 28 28 28 28 28 29 29 29 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 7 2 7 3 9 3 9 27 28 29 27 28 29 5 8 5 8 1 7 1 7 1 9 1 9 17 17 16 18 11 30 31 11 30 31 15 15 10 30 31 10 30 31 15 15 11 11 11 10 10 10 9 18 9 18 20 26 20 26 19 23 19 23 20 24 20 24 21 25 21 25 16 26 16 26 33.0111 156.3673 157.9555 -78.6884 -32.959 -164.6987 -155.0827 73.1777 169.8613 -76.3695 57.6601 -74.7405 39.0287 173.0583 -2.208 169.803 -171.209 0.8021 -22.0518 -142.9281 168.0447 47.1684 21.2279 150.3725 -166.1169 -36.9722 50.0083 -75.0134 175.0158 46.2868 154.3872 29.4091 -88.1352 -25.5342 -150.5123 91.9434 -1.7092 178.3726 -153.7914 -28.9306 88.6502 25.8476 150.7084 -91.7109 1.2632 -179.1131 99.6481 -148.3823 -31.3077 -101.6844 148.3598 31.4944 -111.1869 -0.0496 68.6127 179.7499 0.1082 179.9595 -179.6906 0.1607 127.9967 -51.1062 -0.1292 -179.2322 0.251 -179.6235 179.3596 -0.5149 -0.1973 179.955 179.6769 -0.1708 0.0135 -179.8379 179.8612 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 348 A 329 A 583 348 1411.6640475996 31 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 57 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00364 0.00452 0.00789 0.00915 0.01193 0.01241 0.01290 0.01367 0.01672 0.01902 0.02043 0.02104 0.02113 0.02125 0.02140 0.02151 0.02184 0.02285 0.02413 0.02491 0.02706 0.02887 0.03311 0.04569 0.04664 0.05066 0.05354 0.05514 0.06750 0.09486 0.09789 0.11062 0.11685 0.12437 0.13963 0.14482 0.15665 0.15813 0.15974 0.16003 0.16006 0.16021 0.16053 0.16228 0.16734 0.17027 0.20691 0.21713 0.21920 0.22053 0.22209 0.22725 0.22970 0.24615 0.28069 0.29609 0.30159 0.30323 0.31337 0.32081 0.32562 0.32676 0.32987 0.33239 0.34301 0.34330 0.34357 0.34440 0.34899 0.34914 0.34956 0.38321 0.40622 0.41750 0.42288 0.44530 0.44866 0.45611 0.46637 0.48081 0.49218 0.50707 0.54909 0.63330 0.73244 0.79396 -5.70933362e-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 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 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 2.52541 2.52344 3.04446 2.57393 2.05029 2.60148 2.05036 2.60186 1.92568 1.92730 4.95774 2.85479 2.08847 2.39293 2.85856 2.08920 2.39343 2.09536 2.08125 4.44340 2.83531 2.85194 2.60887 2.65211 2.06342 2.60640 2.64940 2.06520 2.64161 2.06606 2.64456 2.06426 2.06560 1.84713 2.13652 2.29948 2.28494 1.85042 2.14783 2.29020 1.85752 2.13546 1.93681 2.07563 2.27063 1.93266 2.13952 2.21013 2.15370 2.03366 2.15358 2.09592 2.02694 2.16219 2.09398 1.94534 1.88154 1.95084 1.87825 1.95129 1.85118 1.79707 1.97093 1.86112 1.87737 1.86703 2.06873 2.04264 2.12287 2.11597 1.11188 1.56241 2.18000 2.04658 2.12372 2.11281 2.09703 2.09167 2.09449 2.10138 2.09178 2.09002 2.09867 2.08898 2.09548 2.02378 2.02988 0.01948 -3.10771 -3.11124 0.04475 -0.02138 -3.12053 3.10791 0.00876 1.66805 -2.59583 -0.29407 -1.45952 0.55979 2.86154 -0.00836 3.13565 3.13618 -0.00299 -0.01029 3.11482 3.13396 -0.02411 0.01538 3.11240 -3.12406 -0.02704 1.24249 -1.84963 -2.75029 1.26445 -2.70012 1.52549 -0.50231 0.44806 -1.60951 2.64587 -0.02705 3.12136 2.71069 -1.51295 0.51313 -0.44447 1.61508 -2.64203 0.01679 -3.13886 2.64477 -1.66765 0.45070 -2.69293 1.67679 -0.44680 -1.22158 -0.01493 1.85807 3.06472 0.00930 3.13971 -3.07061 0.05981 1.00544 -2.12249 0.01224 -3.11569 -0.00387 3.13804 3.12416 -0.01712 -0.00080 3.13841 3.14047 -0.00351 -0.00202 -3.13239 -3.14123 0.01158 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00012 -0.00018 0.00006 0.00010 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00005 0.00004 0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00001 -0.00005 -0.00000 -0.00003 -0.00001 -0.00004 -0.00002 0.00021 0.00019 0.00005 0.00002 -0.00004 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00004 0.00002 0.00003 0.00000 2.52542 2.52345 3.04448 2.57393 2.05029 2.60149 2.05036 2.60186 1.92569 1.92729 4.95723 2.85479 2.08847 2.39293 2.85856 2.08920 2.39343 2.09536 2.08125 4.44340 2.83531 2.85195 2.60889 2.65209 2.06341 2.60640 2.64941 2.06520 2.64160 2.06606 2.64457 2.06426 2.06559 1.84713 2.13651 2.29949 2.28494 1.85042 2.14782 2.29020 1.85752 2.13547 1.93681 2.07561 2.27065 1.93265 2.13949 2.21016 2.15367 2.03366 2.15358 2.09592 2.02694 2.16219 2.09398 1.94534 1.88156 1.95084 1.87825 1.95128 1.85118 1.79707 1.97095 1.86111 1.87735 1.86705 2.06872 2.04265 2.12281 2.11602 1.11206 1.56231 2.17998 2.04658 2.12372 2.11280 2.09703 2.09167 2.09449 2.10139 2.09179 2.09001 2.09866 2.08900 2.09547 2.02377 2.02987 0.01948 -3.10770 -3.11123 0.04478 -0.02138 -3.12059 3.10789 0.00869 1.66818 -2.59572 -0.29396 -1.45937 0.55992 2.86167 -0.00832 3.13567 3.13620 -0.00300 -0.01028 3.11481 3.13395 -0.02414 0.01538 3.11246 -3.12408 -0.02700 1.24237 -1.84982 -2.75023 1.26455 -2.70010 1.52550 -0.50231 0.44807 -1.60951 2.64586 -0.02704 3.12135 2.71067 -1.51294 0.51313 -0.44447 1.61511 -2.64202 0.01676 -3.13887 2.64481 -1.66761 0.45075 -2.69298 1.67674 -0.44684 -1.22164 -0.01494 1.85802 3.06471 0.00927 3.13971 -3.07065 0.05979 1.00565 -2.12231 0.01229 -3.11567 -0.00390 3.13802 3.12414 -0.01712 -0.00081 3.13842 3.14045 -0.00351 -0.00198 -3.13237 -3.14120 0.01159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000931 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.809280e-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 1 1 1 2 2 2 3 3 6 8 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 18 18 19 19 20 20 21 6 8 15 3 4 6 5 8 7 9 17 12 13 29 12 14 28 30 31 27 28 29 17 21 22 18 19 23 20 24 21 25 26 1.3364 1.3353 1.6111 1.3621 1.085 1.3766 1.085 1.3768 1.019 1.0199 2.6235 1.5107 1.1052 1.2663 1.5127 1.1056 1.2665 1.1088 1.1013 2.3513 1.5004 1.5092 1.3806 1.4034 1.0919 1.3792 1.402 1.0929 1.3979 1.0933 1.3994 1.0924 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 8 12 12 13 12 12 14 10 10 10 11 11 30 1 1 1 27 27 28 17 17 21 9 9 16 17 17 19 18 18 20 19 19 21 16 16 20 11 10 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 17 13 29 29 14 28 28 11 30 31 30 31 31 27 28 29 28 29 29 21 22 22 16 18 18 19 23 23 20 24 24 21 25 25 20 26 26 15 15 105.8325 122.4134 131.7504 130.9172 106.021 123.0616 131.2188 106.428 122.353 110.9712 118.925 130.0975 110.733 122.5852 126.6311 123.3977 116.5201 123.3913 120.0875 116.1354 123.8841 119.9759 111.4597 107.8043 111.7749 107.6159 111.8007 106.0649 102.9647 112.926 106.6343 107.5655 106.9728 118.5293 117.0346 121.6315 121.2364 63.7062 89.5193 124.9046 117.2603 121.6801 121.0549 120.1509 119.8437 120.0054 120.4001 119.8503 119.7494 120.2448 119.6898 120.0623 115.954 116.3033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 15 15 6 6 15 15 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 3 8 8 13 13 13 29 29 29 12 13 14 14 14 28 28 28 12 14 1 27 29 1 27 28 21 21 22 22 17 17 22 22 9 9 16 16 17 17 23 23 18 18 24 24 19 19 25 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 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 8 8 8 8 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 9 9 17 17 12 12 12 12 12 12 29 29 12 12 12 12 12 12 28 28 28 28 28 29 29 29 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 7 2 7 3 9 3 9 27 28 29 27 28 29 5 8 5 8 1 7 1 7 1 9 1 9 17 17 16 18 11 30 31 11 30 31 15 15 10 30 31 10 30 31 15 15 11 11 11 10 10 10 9 18 9 18 20 26 20 26 19 23 19 23 20 24 20 24 21 25 21 25 16 26 16 1.1162 -178.0586 -178.2609 2.5643 -1.2252 -178.7932 178.0699 0.5019 95.5723 -148.7299 -16.8492 -83.6244 32.0733 163.9541 -0.4789 179.6597 179.6901 -0.1713 -0.5897 178.4661 179.5627 -1.3815 0.8811 178.3275 -178.9956 -1.5492 71.1892 -105.9762 -157.58 72.4479 -154.7057 87.4043 -28.7803 25.6719 -92.2182 151.5973 -1.5497 178.8408 155.3111 -86.6854 29.4 -25.4661 92.5374 -151.3772 0.962 -179.8435 151.5339 -95.5493 25.8231 -154.2937 96.073 -25.5999 -69.9913 -0.8555 106.4596 175.5953 0.5328 179.8924 -175.933 3.4266 57.6074 -121.6099 0.7015 -178.5159 -0.2216 179.7967 179.001 -0.9807 -0.0461 179.8175 179.9356 -0.2009 -0.1155 -179.4726 -179.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0229198076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.87067 AuxInfo=1/0/N:12,10,11,2,3,1,15,27,6,8,29,28;20,19,21,18,16,17/E:(2,3)(4,5)(9,10)(11,12);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:31nC3C3C3HHNHNHC3C3CHHB4C3C2C3C3C3C3HHHHHIN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s18;s19;s16s20;s16;s18;s19;s20;s21;s15;s11s15;s10s15;s12;s12;/rC:.7454,1.0679,.2443;.7131,3.3528,.1232;-.2343,2.8859,-.7106;.9555,4.3863,.3667;-.9699,3.4483,-1.2842;1.5681,2.2778,.4869;1.8911,2.305,1.4486;-.0462,1.5149,-.9019;-.8568,.937,-1.0954;3.7278,-.1529,1.1142;3.5154,-.0524,-1.3586;4.3208,.4143,-.161;4.4305,-.2636,1.967;4.0647,-.0988,-2.322;1.6403,-.2661,.0374;-3.9476,-.776,-.3519;-2.924,-.078,.2623;-3.0907,1.1729,.8297;-4.3629,1.7563,.7727;-5.4211,1.0788,.1623;-5.2158,-.184,-.3992;-3.7672,-1.7615,-.7905;-2.2536,1.7016,1.297;-4.5257,2.7473,1.2068;-6.412,1.5389,.1216;-6.0471,-.7099,-.8787;.0633,-1.9298,.0893;2.2996,-.3822,-1.3035;2.5178,-.4928,1.2431;5.3915,.1645,-.2608;4.2474,1.5167,-.1113; 0.000000 2.288321 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AuxInfo=1/0/N:12,10,11,2,3,1,15,27,6,8,29,28;20,19,21,18,16,17/E:(2,3)(4,5)(9,10)(11,12);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:31nC3C3C3HHNHNHC3C3CHHB4C3C2C3C3C3C3HHHHHIN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s18;s19;s16s20;s16;s18;s19;s20;s21;s15;s11s15;s10s15;s12;s12;/rC:-.0696,1.5735,-.0512;.8801,3.2978,-1.1108;1.8552,2.6395,-.4245;.9275,4.1763,-1.7458;2.9217,2.8226,-.3453;-.29,2.6202,-.8523;-1.2415,2.8113,-1.163;1.2369,1.5941,.224;1.6864,.8889,.8078;-3.5424,.912,.8088;-2.0736,-.3342,2.4;-3.4758,-.1755,1.8553;-4.5239,1.3993,.6653;-1.9912,-.7667,3.4141;-1.2441,.5647,.3944;2.056,-1.3674,1.4013;2.0741,-1.5892,.0388;3.0642,-1.1562,-.8182;4.1371,-.4504,-.2556;4.1725,-.2064,1.1204;3.1396,-.6622,1.9473;1.2099,-1.6733,2.0201;3.0134,-1.3412,-1.8941;4.947,-.0904,-.8957;5.0122,.3414,1.554;3.1686,-.4608,3.0212;-1.0536,-1.1873,-1.1622;-1.0275,-.0175,1.7602;-2.5487,1.2677,.1091;-3.7572,-1.1315,1.3691;-4.2112,-.0144,2.6592; 0.4187416 0.2450400 0.2207876 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= 347 347 347 347 347 MxSgAt= 31 MxSgA2= 31. 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= 347 347 347 347 347 MxSgAt= 31 MxSgA2= 31. 1 0.7630 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 C C C H H N H N H C C C H H B C C C C C C H H H H H I N N H H 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 13 13 13 13 13 13 1 1 1 1 1 127 14 14 1 1 0.00095 0.00009 0.00011 -0.00001 0.00000 0.00032 0.00000 -0.00039 -0.00012 -0.00001 -0.00005 -0.00000 0.00000 0.00003 -0.00091 0.00216 0.58883 0.00826 0.05410 -0.01253 0.05215 0.00948 0.00918 0.00212 0.00106 0.00185 0.00003 0.00122 0.00090 0.00001 0.00002 1.07075 0.09703 0.11887 -0.05046 0.00985 0.10248 0.00259 -0.12530 -0.52578 -0.01087 -0.06081 -0.00213 0.01265 0.11412 -1.30885 2.42765 661.95239 9.28709 60.82143 -14.09079 58.63085 42.35979 41.05103 9.48715 4.74151 8.26088 0.02672 0.39458 0.28919 0.02485 0.10405 0.38207 0.03462 0.04242 -0.01801 0.00351 0.03657 0.00093 -0.04471 -0.18761 -0.00388 -0.02170 -0.00076 0.00451 0.04072 -0.46703 0.86625 236.20107 3.31386 21.70260 -5.02795 20.92095 15.11503 14.64803 3.38525 1.69189 2.94769 0.00953 0.14079 0.10319 0.00887 0.03713 0.35716 0.03237 0.03965 -0.01683 0.00328 0.03418 0.00086 -0.04180 -0.17538 -0.00363 -0.02028 -0.00071 0.00422 0.03807 -0.43658 0.80978 220.80355 3.09784 20.28784 -4.70018 19.55715 14.12970 13.69315 3.16457 1.58160 2.75553 0.00891 0.13162 0.09646 0.00829 0.03471 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 0.005753 -0.000301 -0.000561 -0.000095 -0.001144 0.000439 0.000818 0.002270 0.003064 0.001053 0.001022 0.000835 0.000715 0.000636 0.003318 0.070198 0.714182 0.007426 0.028478 0.029662 0.033945 -0.002782 -0.010466 -0.002435 0.000873 0.005085 0.024218 0.001651 0.002120 0.000597 0.000665 -0.002716 0.001303 0.002374 0.000819 0.002172 0.000512 0.000085 0.001920 -0.001410 -0.000303 -0.000403 -0.000331 -0.000391 -0.000388 -0.001222 -0.005339 -0.313428 0.058380 -0.019908 0.008513 -0.026291 0.006938 0.014757 0.005920 0.000713 -0.002564 -0.006173 -0.001441 -0.001199 -0.000268 -0.000212 -0.003037 -0.001002 -0.001813 -0.000724 -0.001028 -0.000951 -0.000903 -0.004189 -0.001653 -0.000751 -0.000619 -0.000504 -0.000324 -0.000248 -0.002095 -0.064859 -0.400754 -0.065806 -0.008569 -0.038175 -0.007654 -0.004155 -0.004291 -0.003485 -0.001586 -0.002521 -0.018045 -0.000210 -0.000920 -0.000329 -0.000453 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 -0.001404 -0.001689 -0.002443 -0.000928 -0.001305 -0.001187 -0.001233 -0.005988 -0.009184 -0.000062 -0.000291 -0.000357 -0.000169 -0.000191 0.000180 -0.029804 0.456135 0.049205 0.026667 0.011682 0.017156 -0.011474 -0.001485 0.005122 0.000084 -0.004750 0.022986 -0.000493 -0.000674 -0.000184 -0.000451 -0.003797 0.000294 -0.000450 0.000019 -0.000606 0.000844 0.000516 -0.000039 -0.008979 0.000230 -0.000501 -0.000068 0.000372 -0.000469 -0.000283 0.049818 0.046381 -0.002842 -0.006829 0.015839 -0.001295 0.008140 0.001572 -0.001956 0.000625 0.004868 -0.001739 -0.002191 0.001287 -0.000047 -0.000047 -0.002033 0.000354 0.001277 -0.000004 0.001565 -0.000650 -0.000440 0.001252 0.007576 -0.000226 0.000136 -0.000005 -0.000086 0.000111 0.000003 -0.055274 0.088674 -0.076972 0.017104 -0.030159 0.018582 -0.011838 -0.014229 -0.004221 -0.001717 -0.002447 -0.001017 0.000558 -0.000346 0.000010 0.000021 0.3095 0.5761 0.7565 -0.1448 0.8148 -0.5613 0.9398 -0.0642 -0.3357 -0.0061 -0.0011 0.0072 -0.824 -0.143 0.967 -0.294 -0.051 0.345 -0.275 -0.048 0.323 1 C 13 0.6919 0.4607 -0.5559 0.4906 0.2648 0.8301 -0.5297 0.8471 0.0428 -0.0017 -7.0E-4 0.0024 -0.223 -0.096 0.319 -0.08 -0.034 0.114 -0.074 -0.032 0.106 2 C 13 -0.4087 -0.435 0.8023 0.7808 0.2886 0.5542 -0.4726 0.8529 0.2217 -0.0023 -0.0018 0.0041 -0.305 -0.239 0.545 -0.109 -0.085 0.194 -0.102 -0.08 0.182 3 C 13 -0.2067 -0.1213 0.9709 0.8235 0.5143 0.2396 -0.5284 0.849 -0.0064 -7.0E-4 -7.0E-4 0.0014 -0.388 -0.357 0.745 -0.138 -0.127 0.266 -0.129 -0.119 0.248 4 H 1 0.5273 -0.1592 0.8346 0.7914 0.4496 -0.4142 -0.3093 0.8789 0.3631 -0.0017 -0.0016 0.0033 -0.912 -0.836 1.749 -0.325 -0.298 0.624 -0.304 -0.279 0.583 5 H 1 -0.3818 0.0778 0.921 0.6373 0.7439 0.2013 0.6694 -0.6638 0.3336 -0.0014 -7.0E-4 0.002 -0.052 -0.026 0.079 -0.019 -0.009 0.028 -0.017 -0.009 0.026 6 N 14 -0.0796 0.2785 0.9571 0.6246 0.7623 -0.1699 0.7769 -0.5843 0.2347 -0.0011 -8.0E-4 0.0019 -0.573 -0.441 1.014 -0.204 -0.157 0.362 -0.191 -0.147 0.338 7 H 1 -0.4018 -0.4902 0.7734 0.5762 0.5211 0.6296 0.7117 -0.6986 -0.0731 -0.005 -0.0032 0.0082 -0.191 -0.123 0.314 -0.068 -0.044 0.112 -0.064 -0.041 0.105 8 N 14 0.0327 0.7205 -0.6926 0.746 0.4436 0.4967 0.6651 -0.533 -0.523 -0.0091 -0.0084 0.0175 -4.86 -4.469 9.329 -1.734 -1.595 3.329 -1.621 -1.491 3.112 9 H 1 -0.0997 0.3628 0.9265 0.1084 0.9296 -0.3523 0.9891 -0.0653 0.132 -9.0E-4 -2.0E-4 0.0011 -0.116 -0.03 0.146 -0.041 -0.011 0.052 -0.039 -0.01 0.049 10 C 13 0.2412 -0.1633 0.9566 0.2271 0.9679 0.108 0.9435 -0.1912 -0.2706 -8.0E-4 -5.0E-4 0.0012 -0.103 -0.061 0.164 -0.037 -0.022 0.059 -0.034 -0.02 0.055 11 C 13 0.1158 0.2546 0.9601 0.2481 0.9286 -0.2761 0.9618 -0.2702 -0.0444 -5.0E-4 -4.0E-4 9.0E-4 -0.069 -0.057 0.126 -0.025 -0.02 0.045 -0.023 -0.019 0.042 12 C 13 -0.1783 0.5522 0.8144 0.2891 0.8206 -0.4931 0.9406 -0.1475 0.3059 -5.0E-4 -4.0E-4 9.0E-4 -0.248 -0.213 0.46 -0.088 -0.076 0.164 -0.083 -0.071 0.154 13 H 1 0.2536 -0.527 0.8112 0.3466 0.8324 0.4324 0.9031 -0.1714 -0.3938 -5.0E-4 -4.0E-4 9.0E-4 -0.249 -0.219 0.468 -0.089 -0.078 0.167 -0.083 -0.073 0.156 14 H 1 0.0524 -0.0134 0.9985 -0.0385 0.9991 0.0155 0.9979 0.0393 -0.0519 -0.0021 -0.0012 0.0033 -0.361 -0.21 0.572 -0.129 -0.075 0.204 -0.121 -0.07 0.191 15 B 11 -0.1764 0.4442 0.8784 0.5214 0.7991 -0.2993 0.8349 -0.4052 0.3726 -0.1028 -0.0041 0.1069 -13.797 -0.547 14.344 -4.923 -0.195 5.118 -4.602 -0.183 4.785 16 C 13 -0.2858 0.8252 -0.4871 -0.2218 0.4376 0.8714 0.9323 0.3571 0.058 -0.5238 -0.368 0.8918 -70.283 -49.386 119.669 -25.079 -17.622 42.701 -23.444 -16.473 39.917 17 C 13 -0.178 0.4605 0.8696 0.901 -0.279 0.3322 0.3956 0.8426 -0.3653 -0.106 -0.0089 0.1148 -14.222 -1.189 15.411 -5.075 -0.424 5.499 -4.744 -0.397 5.141 18 C 13 -0.3508 0.8019 -0.4836 -0.21 0.4359 0.8752 0.9126 0.4086 0.0155 -0.0419 0.0016 0.0403 -5.621 0.213 5.408 -2.006 0.076 1.93 -1.875 0.071 1.804 19 C 13 -0.2177 0.4383 0.872 -0.2732 0.8304 -0.4856 0.937 0.3439 0.0611 -0.0573 0.0223 0.035 -7.688 2.993 4.694 -2.743 1.068 1.675 -2.564 0.998 1.566 20 C 13 -0.2034 0.8515 -0.4833 -0.205 0.4456 0.8714 0.9574 0.2764 0.0839 -0.0409 0.0022 0.0388 -5.493 0.289 5.204 -1.96 0.103 1.857 -1.832 0.096 1.736 21 C 13 -0.3738 0.3184 0.8711 0.7884 0.6037 0.1177 -0.4885 0.7308 -0.4768 -0.012 -0.0104 0.0223 -6.39 -5.524 11.914 -2.28 -1.971 4.251 -2.131 -1.843 3.974 22 H 1 -0.3953 0.4118 0.821 0.9164 0.2373 0.3222 -0.0622 0.8798 -0.4712 -0.0122 -0.0103 0.0225 -6.501 -5.495 11.996 -2.32 -1.961 4.28 -2.169 -1.833 4.001 23 H 1 -0.0176 0.3647 0.931 0.9144 -0.3708 0.1625 0.4045 0.8541 -0.327 -0.0051 -0.0049 0.01 -2.722 -2.593 5.315 -0.971 -0.925 1.897 -0.908 -0.865 1.773 24 H 1 -0.1681 0.4566 0.8737 0.9435 0.3312 0.0085 -0.2855 0.8258 -0.4865 -0.0026 9.0E-4 0.0017 -1.389 0.485 0.905 -0.496 0.173 0.323 -0.463 0.162 0.302 25 H 1 -0.0835 0.6213 0.7791 0.5613 0.6753 -0.4784 0.8234 -0.3974 0.4051 -0.005 -0.0048 0.0098 -2.665 -2.55 5.214 -0.951 -0.91 1.861 -0.889 -0.851 1.739 26 H 1 -0.4616 0.8713 0.1667 0.111 -0.1298 0.9853 0.8801 0.4733 -0.0368 -0.0185 -0.0181 0.0367 -1.993 -1.946 3.94 -0.711 -0.695 1.406 -0.665 -0.649 1.314 27 I 127 0.3671 -0.597 0.7133 0.4376 0.7875 0.4339 0.8208 -0.1529 -0.5503 -0.0018 -0.0014 0.0032 -0.07 -0.054 0.124 -0.025 -0.019 0.044 -0.023 -0.018 0.041 28 N 14 -0.1686 0.5989 0.7828 0.3518 0.7785 -0.5198 0.9208 -0.1878 0.342 -0.0015 -0.0013 0.0027 -0.056 -0.049 0.105 -0.02 -0.018 0.038 -0.019 -0.016 0.035 29 N 14 0.049 -0.0105 0.9987 0.1998 0.9798 5.0E-4 0.9786 -0.1996 -0.0501 -3.0E-4 -3.0E-4 6.0E-4 -0.177 -0.163 0.34 -0.063 -0.058 0.121 -0.059 -0.054 0.113 30 H 1 3.36303517e-01 3.98423097e+00 1.21720044e-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 6 6 6 1 1 7 1 7 1 6 6 6 1 1 5 6 6 6 6 6 6 1 1 1 1 1 53 7 7 1 1 0.068790637 0.061964920 -0.119241290 0.030957939 0.000086735 -0.007360141 0.002614388 -0.003077504 -0.026370431 -0.001695876 -0.001312977 0.002252388 -0.000388381 -0.001257121 0.001617502 -0.106591886 -0.029264233 0.023834454 0.017563155 -0.001387296 0.002645925 0.003358455 0.003362090 0.113236083 -0.003008014 -0.011330271 -0.011925648 0.005215223 -0.000105804 0.002851896 0.009245106 0.002500368 -0.000704930 -0.001700428 -0.002737268 -0.001258247 -0.001401726 -0.000681144 -0.001804564 -0.001700869 -0.002419911 0.002043868 -0.005865519 -0.038281894 0.024710588 0.003642119 -0.003810142 -0.000957301 -0.006024808 0.004227172 -0.001491216 0.004945276 -0.001004274 -0.000927379 -0.001603178 0.001061346 -0.000507520 0.001225043 0.000219608 0.000358217 0.000219037 0.000795322 0.000310021 -0.000645308 0.000114972 0.000139766 -0.000793927 0.000107548 0.001653086 0.000103473 -0.000691671 0.000059208 0.000822552 -0.000330302 0.000206455 0.001144808 0.000067578 0.000421920 -0.012066411 -0.007531480 0.000384094 -0.007168488 0.017024545 -0.005129893 0.000163934 0.011252971 0.001315277 -0.001849750 0.001430263 -0.000290457 0.002493425 0.001007856 -0.000071733 0.119241290 0.024065598 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7631 0.7628 0.7629 0.7625 0.7623 0.7620 0.7618 0.7617 0.7620 0.7619 0.7620 0.7620 0.7619 0.7619 0.7619 0.7619 0.7619 0.7619 0.7619 0.7619 0.7619 0.7620 0.7620 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7622 0.7622 0.7629 0.7622 0.7620 0.7623 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 open 1 1 1 -1005.98549768062 -1005.98549814810 -0.000000467478 -1005.98549818575 -0.000000037645 -1005.98549818843 -0.000000002685 -1005.98549818968 -0.000000001243 -1005.98549818978 -0.000000000104 -1005.98549818986 -0.000000000083 -1005.98549818990 -0.000000000033 -1005.98549818990 -0.000000000007 -1005.98549819 9 0.7622 8.141853307837e+02 -5.222824286553e+03 1.928440909060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572613208 LenY= 1572491663 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. 0.7622 (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 C C C H H N H N H C C C H H B C C C C C C H H H H H I N N H H 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 13 13 13 13 13 13 1 1 1 1 1 127 14 14 1 1 0.00012 -0.00003 -0.00005 -0.00000 0.00000 -0.00005 0.00000 -0.00093 0.00004 0.00016 -0.00004 -0.00003 -0.00000 -0.00000 -0.00066 0.00466 0.59717 0.00357 0.05637 -0.01201 0.05639 0.00992 0.00979 0.00205 0.00102 0.00197 0.00003 -0.00043 0.00131 -0.00002 -0.00000 0.13623 -0.03042 -0.06052 -0.00798 0.00411 -0.01751 0.02006 -0.30082 0.17208 0.18234 -0.04626 -0.03461 -0.01619 -0.00820 -0.95015 5.24028 671.32763 4.01083 63.37493 -13.49868 63.38818 44.34652 43.76539 9.14915 4.56630 8.82407 0.02833 -0.13795 0.42285 -0.10549 -0.01918 0.04861 -0.01086 -0.02159 -0.00285 0.00147 -0.00625 0.00716 -0.10734 0.06140 0.06507 -0.01651 -0.01235 -0.00578 -0.00293 -0.33904 1.86986 239.54639 1.43116 22.61375 -4.81666 22.61848 15.82394 15.61658 3.26464 1.62937 3.14865 0.01011 -0.04922 0.15089 -0.03764 -0.00684 0.04544 -0.01015 -0.02019 -0.00266 0.00137 -0.00584 0.00669 -0.10034 0.05740 0.06082 -0.01543 -0.01155 -0.00540 -0.00274 -0.31693 1.74797 223.93079 1.33787 21.13960 -4.50267 21.14402 14.79241 14.59856 3.05183 1.52315 2.94339 0.00945 -0.04601 0.14105 -0.03519 -0.00640 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 -0.000776 -0.000835 -0.001383 -0.000526 -0.001097 -0.000382 -0.000222 -0.002424 -0.005209 0.000431 0.000947 0.000876 0.000589 0.000504 0.002025 -0.024964 0.378748 0.034319 0.020167 0.010437 0.015829 -0.008145 -0.000388 0.004890 0.000109 -0.004301 0.023030 0.000770 0.001025 0.001238 0.000542 0.003161 0.001723 0.003086 0.001009 0.002441 0.001784 0.001034 0.005390 0.008979 -0.000158 -0.000792 -0.000614 -0.000161 -0.000919 0.000051 -0.062161 -0.076294 -0.050541 0.011309 -0.032074 0.006288 -0.011994 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0.9048 0.8827 -0.2037 -0.4235 0.2045 0.9779 -0.0441 -0.0014 -0.0012 0.0026 -0.735 -0.657 1.392 -0.262 -0.234 0.497 -0.245 -0.219 0.464 5 H 1 -0.0821 0.1639 0.9831 0.9189 0.3944 0.0109 -0.3859 0.9042 -0.183 -0.0015 -9.0E-4 0.0024 -0.059 -0.033 0.092 -0.021 -0.012 0.033 -0.02 -0.011 0.031 6 N 14 -0.3551 -0.0189 0.9346 0.8068 0.4987 0.3167 -0.4721 0.8666 -0.1618 -9.0E-4 -7.0E-4 0.0016 -0.477 -0.385 0.862 -0.17 -0.137 0.308 -0.159 -0.128 0.288 7 H 1 -0.266 -0.1307 0.9551 0.9541 0.1057 0.2802 -0.1376 0.9858 0.0966 -0.0031 -0.0025 0.0056 -0.119 -0.098 0.217 -0.043 -0.035 0.077 -0.04 -0.033 0.072 8 N 14 -0.5997 -0.3202 0.7334 0.7954 -0.1384 0.59 -0.0875 0.9372 0.3377 -0.0062 -0.0048 0.0111 -3.324 -2.575 5.899 -1.186 -0.919 2.105 -1.109 -0.859 1.968 9 H 1 0.1979 0.7002 -0.686 0.8119 0.275 0.515 -0.5492 0.6589 0.5141 -0.0013 2.0E-4 0.0011 -0.178 0.031 0.146 -0.063 0.011 0.052 -0.059 0.01 0.049 10 C 13 0.5842 0.7156 0.3828 0.2336 -0.6 0.7652 0.7772 -0.3576 -0.5177 -0.0014 -0.001 0.0025 -0.192 -0.139 0.332 -0.069 -0.05 0.118 -0.064 -0.046 0.111 11 C 13 0.2166 0.9548 -0.2035 0.4718 0.0801 0.8781 0.8547 -0.2862 -0.4331 -8.0E-4 -7.0E-4 0.0014 -0.107 -0.087 0.194 -0.038 -0.031 0.069 -0.036 -0.029 0.065 12 C 13 0.3228 0.7618 -0.5616 0.3992 0.4284 0.8106 0.8581 -0.4859 -0.1658 -5.0E-4 -4.0E-4 0.001 -0.286 -0.231 0.517 -0.102 -0.083 0.184 -0.095 -0.077 0.172 13 H 1 0.1713 0.9799 -0.102 0.6877 -0.0448 0.7246 0.7055 -0.1943 -0.6816 -0.001 -9.0E-4 0.0019 -0.55 -0.466 1.016 -0.196 -0.166 0.362 -0.183 -0.156 0.339 14 H 1 0.4702 0.7296 -0.4966 0.3741 0.3448 0.8609 0.7993 -0.5906 -0.1108 -0.0023 -0.0021 0.0044 -0.401 -0.359 0.76 -0.143 -0.128 0.271 -0.134 -0.12 0.254 15 B 11 -0.4989 0.8448 -0.1936 0.8509 0.435 -0.2945 0.1646 0.3116 0.9358 -0.1002 -0.0039 0.1042 -13.451 -0.526 13.977 -4.8 -0.188 4.987 -4.487 -0.176 4.662 16 C 13 -0.4114 -0.0843 0.9075 -0.4746 0.8699 -0.1343 0.7781 0.486 0.3979 -0.5352 -0.3821 0.9173 -71.819 -51.278 123.097 -25.627 -18.297 43.924 -23.956 -17.104 41.061 17 C 13 -0.5446 0.8285 -0.13 0.3171 0.3469 0.8827 0.7764 0.4395 -0.4517 -0.1032 -0.0054 0.1086 -13.854 -0.723 14.577 -4.943 -0.258 5.201 -4.621 -0.241 4.862 18 C 13 -0.3552 -0.0486 0.9335 -0.5049 0.8504 -0.1478 0.7867 0.5238 0.3266 -0.0411 3.0E-4 0.0409 -5.519 0.036 5.483 -1.969 0.013 1.956 -1.841 0.012 1.829 19 C 13 -0.491 0.86 -0.139 -0.4122 -0.0888 0.9068 0.7675 0.5025 0.3981 -0.0553 0.021 0.0343 -7.42 2.819 4.601 -2.648 1.006 1.642 -2.475 0.94 1.535 20 C 13 -0.4653 -0.1318 0.8753 -0.4365 0.8944 -0.0974 0.77 0.4273 0.4737 -0.0412 -8.0E-4 0.042 -5.523 -0.112 5.635 -1.971 -0.04 2.011 -1.842 -0.037 1.88 21 C 13 -0.0691 0.9934 -0.0915 0.9618 0.0907 0.2584 -0.265 0.0701 0.9617 -0.0122 -0.0105 0.0226 -6.498 -5.582 12.08 -2.319 -1.992 4.31 -2.168 -1.862 4.029 22 H 1 -0.2337 0.9664 0.107 0.7989 0.1281 0.5876 -0.5541 -0.2228 0.8021 -0.0122 -0.0104 0.0226 -6.488 -5.569 12.057 -2.315 -1.987 4.302 -2.164 -1.858 4.022 23 H 1 -0.5511 0.7585 -0.3478 0.1825 0.5164 0.8367 0.8142 0.3976 -0.423 -0.0052 -0.0048 0.01 -2.761 -2.568 5.329 -0.985 -0.916 1.902 -0.921 -0.857 1.778 24 H 1 -0.5354 0.8285 -0.1643 0.7522 0.5562 0.3533 -0.3841 -0.0656 0.921 -0.0027 0.0012 0.0015 -1.443 0.619 0.824 -0.515 0.221 0.294 -0.481 0.206 0.275 25 H 1 -0.3528 0.916 -0.1909 0.9158 0.2962 -0.2712 0.1919 0.2705 0.9434 -0.0052 -0.0048 0.01 -2.763 -2.56 5.323 -0.986 -0.913 1.899 -0.922 -0.854 1.776 26 H 1 -0.3963 -0.4925 0.7749 0.0781 0.8228 0.5629 0.9148 -0.2836 0.2876 -0.0156 -0.015 0.0306 -1.676 -1.608 3.284 -0.598 -0.574 1.172 -0.559 -0.536 1.096 27 I 127 0.7209 0.6052 0.3376 0.175 -0.6303 0.7564 0.6706 -0.4862 -0.5603 -0.0025 -0.0023 0.0047 -0.096 -0.087 0.182 -0.034 -0.031 0.065 -0.032 -0.029 0.061 28 N 14 0.4472 0.3696 0.8145 0.4439 0.6989 -0.5609 0.7765 -0.6124 -0.1485 -0.0015 -0.001 0.0025 -0.057 -0.04 0.098 -0.02 -0.014 0.035 -0.019 -0.013 0.033 29 N 14 0.1752 0.9657 0.1915 0.3397 -0.2419 0.9089 0.9241 -0.0942 -0.3705 -9.0E-4 -7.0E-4 0.0016 -0.473 -0.368 0.84 -0.169 -0.131 0.3 -0.158 -0.123 0.28 30 H 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2.30666 2.32102 2.35139 2.36148 2.38314 2.39048 2.40101 2.40345 2.42115 2.42813 2.44419 2.45181 2.46208 2.52039 2.52879 2.55488 2.56639 2.59072 2.60790 2.62538 2.65196 2.67286 2.70590 2.71830 2.73735 2.74939 2.77861 2.78913 2.79827 2.80769 2.81855 2.82203 2.84437 2.89988 2.90922 2.91948 2.93063 2.93363 2.94370 2.95995 2.96946 2.98820 3.00722 3.08006 3.10600 3.11533 3.20296 3.20919 3.23583 3.28195 3.28479 3.34016 3.45441 3.46410 3.63466 3.68031 3.71122 18.91807 19.03071 19.16413 56.78347 2-A. 1.08583051e+00 2.18399577e+00 4.24948751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7599 5.5512 1.0801 6.2928 -110.5132 -116.2806 -121.1671 7.2172 -6.9643 -8.3404 5.4738 -0.2936 -5.1802 7.2172 -6.9643 -8.3404 -52.2860 10.4559 -47.4377 -16.1933 9.1489 2.5610 -15.3654 -12.8194 -48.2294 8.0663 -3904.1232 -1596.4076 -1220.0229 191.4840 -41.7125 127.7706 -47.4890 41.8212 37.8653 -1002.6142 -840.3988 -460.6940 31.2413 2.4571 23.5145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1005.9854982 0.762225 0. 0.750084 5.539E-9 3.512E-6 0.9952634,6.3024716,-7.2977349,-6.4161777,-1.5701887,4.3767197 C01 [X(C12H13B1I1N4)] -0.4576005 2.1795411 -1.0815032 0.000000623 -0.000000901 -0.000002395 -0.000007405 0.000004691 -0.000005176 0.000001666 0.000001153 0.000000630 0.000000134 -0.000000193 -0.000000976 -0.000000735 0.000000012 -0.000002496 0.000003877 0.000000726 0.000001434 0.000001354 -0.000000074 -0.000001950 -0.000008720 0.000000267 0.000003162 0.000005417 -0.000002072 -0.000001409 -0.000000806 -0.000000610 0.000000149 0.000000043 0.000000062 0.000002166 0.000002558 -0.000000147 0.000006151 0.000000329 0.000001188 0.000001097 0.000001356 -0.000001447 0.000001723 0.000003430 -0.000001478 -0.000000176 -0.000002974 0.000005185 -0.000017243 0.000001401 -0.000000990 0.000006524 0.000006086 -0.000000904 0.000002326 -0.000002474 -0.000000084 -0.000008793 -0.000001938 -0.000000918 0.000007297 0.000006066 -0.000006668 0.000001085 -0.000000041 -0.000001154 0.000008881 -0.000000916 0.000002001 -0.000001416 -0.000000338 -0.000000094 -0.000001828 0.000000332 -0.000002510 -0.000001727 -0.000000451 0.000000264 0.000000977 -0.000005668 0.000001175 -0.000001144 -0.000003373 0.000000426 0.000001401 0.000000466 0.000002744 -0.000000053 0.000000326 0.000000542 0.000000464 0.000000377 -0.000000193 0.000001314 337.87067 AuxInfo=1/0/N:12,10,11,2,3,1,15,27,6,8,29,28;20,19,21,18,16,17/E:(2,3)(4,5)(9,10)(11,12);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:31nC3C3C3HHNHNHC3C3CHHB4C3C2C3C3C3C3HHHHHIN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s18;s19;s16s20;s16;s18;s19;s20;s21;s15;s11s15;s10s15;s12;s12;/rC:.5564,1.9327,.3072;.1029,4.069,.7851;-1.0117,3.5187,.2283;.2921,5.0717,1.1537;-1.9895,3.9403,.0201;1.0483,3.0687,.8106;2.0155,3.0876,1.1311;-.6958,2.2108,-.0639;-1.3171,1.5106,-.4688;3.7254,.1854,-.0702;1.9792,-1.0354,-1.3751;3.3712,-1.0967,-.7863;4.8014,.4236,.0121;1.7858,-1.6988,-2.2381;1.4174,.5725,.2428;-2.2784,-.6471,-.4582;-2.3586,-.4649,.9079;-3.1977,.4311,1.5367;-4.04,1.2019,.723;-4.0054,1.0502,-.6662;-3.1312,.1307,-1.2567;-1.5443,-1.3214,-.9039;-3.201,.549,2.6232;-4.7247,1.923,1.1774;-4.6659,1.6512,-1.2954;-3.1026,.0228,-2.344;.7593,-.5613,2.1948;1.0553,-.2935,-.9277;2.8623,.9666,.4282;3.384,-1.9166,-.0399;4.1246,-1.3629,-1.5443; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 87 C1[X(C12H13BIN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.87067 AuxInfo=1/0/N:12,10,11,2,3,1,15,27,6,8,29,28;20,19,21,18,16,17/E:(2,3)(4,5)(9,10)(11,12);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:31nC3C3C3HHNHNHC3C3CHHB4C3C2C3C3C3C3HHHHHIN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s18;s19;s16s20;s16;s18;s19;s20;s21;s15;s11s15;s10s15;s12;s12;/rC:.5564,1.9327,.3072;.1029,4.069,.7851;-1.0117,3.5187,.2283;.2921,5.0717,1.1537;-1.9895,3.9403,.0201;1.0483,3.0687,.8106;2.0155,3.0876,1.1311;-.6958,2.2108,-.0639;-1.3171,1.5106,-.4688;3.7254,.1854,-.0702;1.9792,-1.0354,-1.3751;3.3712,-1.0967,-.7863;4.8014,.4236,.0121;1.7858,-1.6988,-2.2381;1.4174,.5725,.2428;-2.2784,-.6471,-.4582;-2.3586,-.4649,.9079;-3.1977,.4311,1.5367;-4.04,1.2019,.723;-4.0054,1.0502,-.6662;-3.1312,.1307,-1.2567;-1.5443,-1.3214,-.9039;-3.201,.549,2.6232;-4.7247,1.923,1.1774;-4.6659,1.6512,-1.2954;-3.1026,.0228,-2.344;.7593,-.5613,2.1948;1.0553,-.2935,-.9277;2.8623,.9666,.4282;3.384,-1.9166,-.0399;4.1246,-1.3629,-1.5443; 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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 12 12 12 12 12 12 1 1 1 1 1 127 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 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 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 0 0 0 0 0 0 1 1 1 1 1 5 2 2 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 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 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "46_PhI_p.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 1 1 1 2 2 2 3 3 6 8 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 18 18 19 19 20 20 21 6 8 15 3 4 6 5 8 7 9 17 12 13 29 12 14 28 30 31 27 28 29 17 21 22 18 19 23 20 24 21 25 26 1.3364 1.3353 1.6111 1.3621 1.085 1.3766 1.085 1.3768 1.019 1.0199 2.6235 1.5107 1.1052 1.2663 1.5127 1.1056 1.2665 1.1088 1.1013 2.3513 1.5004 1.5092 1.3806 1.4034 1.0919 1.3792 1.402 1.0929 1.3979 1.0933 1.3994 1.0924 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 8 12 12 13 12 12 14 10 10 10 11 11 30 1 1 1 27 27 28 17 17 21 9 9 16 17 17 19 18 18 20 19 19 21 16 16 20 11 10 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 17 13 29 29 14 28 28 11 30 31 30 31 31 27 28 29 28 29 29 21 22 22 16 18 18 19 23 23 20 24 24 21 25 25 20 26 26 15 15 105.8325 122.4134 131.7504 130.9172 106.021 123.0616 131.2188 106.428 122.353 110.9712 118.925 130.0975 110.733 122.5852 126.6311 123.3977 116.5201 123.3913 120.0875 116.1354 123.8841 119.9759 111.4597 107.8043 111.7749 107.6159 111.8007 106.0649 102.9647 112.926 106.6343 107.5655 106.9728 118.5293 117.0346 121.6315 121.2364 63.7062 89.5193 124.9046 117.2603 121.6801 121.0549 120.1509 119.8437 120.0054 120.4001 119.8503 119.7494 120.2448 119.6898 120.0623 115.954 116.3033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 15 15 6 6 15 15 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 3 8 8 13 13 13 29 29 29 12 13 14 14 14 28 28 28 12 14 1 27 29 1 27 28 21 21 22 22 17 17 22 22 9 9 16 16 17 17 23 23 18 18 24 24 19 19 25 25 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 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 8 8 8 8 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 9 9 17 17 12 12 12 12 12 12 29 29 12 12 12 12 12 12 28 28 28 28 28 29 29 29 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 7 2 7 3 9 3 9 27 28 29 27 28 29 5 8 5 8 1 7 1 7 1 9 1 9 17 17 16 18 11 30 31 11 30 31 15 15 10 30 31 10 30 31 15 15 11 11 11 10 10 10 9 18 9 18 20 26 20 26 19 23 19 23 20 24 20 24 21 25 21 25 16 26 16 26 1.1162 -178.0586 -178.2609 2.5643 -1.2252 -178.7932 178.0699 0.5019 95.5723 -148.7299 -16.8492 -83.6244 32.0733 163.9541 -0.4789 179.6597 179.6901 -0.1713 -0.5897 178.4661 179.5627 -1.3815 0.8811 178.3275 -178.9956 -1.5492 71.1892 -105.9762 -157.58 72.4479 -154.7057 87.4043 -28.7803 25.6719 -92.2182 151.5973 -1.5497 178.8408 155.3111 -86.6854 29.4 -25.4661 92.5374 -151.3772 0.962 -179.8435 151.5339 -95.5493 25.8231 -154.2937 96.073 -25.5999 -69.9913 -0.8555 106.4596 175.5953 0.5328 179.8924 -175.933 3.4266 57.6074 -121.6099 0.7015 -178.5159 -0.2216 179.7967 179.001 -0.9807 -0.0461 179.8175 179.9356 -0.2009 -0.1155 -179.4726 -179.9792 0.6637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00214 0.00282 0.00460 0.00688 0.00782 0.01069 0.01115 0.01237 0.01273 0.01527 0.01572 0.01631 0.01853 0.01886 0.02117 0.02172 0.02456 0.02477 0.02527 0.02763 0.02867 0.03027 0.03155 0.03569 0.03915 0.04245 0.04688 0.05142 0.05228 0.05659 0.07193 0.07355 0.08923 0.09408 0.09715 0.10231 0.10505 0.10670 0.10815 0.10860 0.11260 0.11776 0.12097 0.12128 0.12912 0.13867 0.14755 0.15271 0.17526 0.18024 0.18511 0.19509 0.20650 0.22788 0.23377 0.24468 0.25304 0.27567 0.28449 0.29766 0.30509 0.31512 0.32744 0.33045 0.33345 0.34180 0.36085 0.36186 0.36313 0.36483 0.36688 0.38237 0.38546 0.38624 0.41928 0.42222 0.44631 0.46159 0.46518 0.47662 0.48242 0.49500 0.51663 0.52881 0.61402 0.67539 0.79495 Angle between quadratic step and forces= 71.29 degrees. 1 2 0.00018766 0.00000002 0.00000001 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 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 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 2.52541 2.52344 3.04446 2.57393 2.05029 2.60148 2.05036 2.60186 1.92568 1.92730 4.95774 2.85479 2.08847 2.39293 2.85856 2.08920 2.39343 2.09536 2.08125 4.44340 2.83531 2.85194 2.60887 2.65211 2.06342 2.60640 2.64940 2.06520 2.64161 2.06606 2.64456 2.06426 2.06560 1.84713 2.13652 2.29948 2.28494 1.85042 2.14783 2.29020 1.85752 2.13546 1.93681 2.07563 2.27063 1.93266 2.13952 2.21013 2.15370 2.03366 2.15358 2.09592 2.02694 2.16219 2.09398 1.94534 1.88154 1.95084 1.87825 1.95129 1.85118 1.79707 1.97093 1.86112 1.87737 1.86703 2.06873 2.04264 2.12287 2.11597 1.11188 1.56241 2.18000 2.04658 2.12372 2.11281 2.09703 2.09167 2.09449 2.10138 2.09178 2.09002 2.09867 2.08898 2.09548 2.02378 2.02988 0.01948 -3.10771 -3.11124 0.04475 -0.02138 -3.12053 3.10791 0.00876 1.66805 -2.59583 -0.29407 -1.45952 0.55979 2.86154 -0.00836 3.13565 3.13618 -0.00299 -0.01029 3.11482 3.13396 -0.02411 0.01538 3.11240 -3.12406 -0.02704 1.24249 -1.84963 -2.75029 1.26445 -2.70012 1.52549 -0.50231 0.44806 -1.60951 2.64587 -0.02705 3.12136 2.71069 -1.51295 0.51313 -0.44447 1.61508 -2.64203 0.01679 -3.13886 2.64477 -1.66765 0.45070 -2.69293 1.67679 -0.44680 -1.22158 -0.01493 1.85807 3.06472 0.00930 3.13971 -3.07061 0.05981 1.00544 -2.12249 0.01224 -3.11569 -0.00387 3.13804 3.12416 -0.01712 -0.00080 3.13841 3.14047 -0.00351 -0.00202 -3.13239 -3.14123 0.01158 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00045 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00008 0.00006 0.00014 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00001 -0.00007 -0.00006 -0.00014 0.00015 0.00010 0.00012 0.00023 0.00018 0.00020 0.00005 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00007 -0.00002 0.00006 -0.00003 -0.00012 0.00011 0.00015 0.00003 0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00007 0.00002 0.00004 -0.00008 -0.00006 -0.00003 -0.00008 -0.00003 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 0.00019 0.00018 0.00006 0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00004 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00045 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00008 0.00006 0.00014 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00001 -0.00007 -0.00006 -0.00014 0.00015 0.00010 0.00012 0.00023 0.00018 0.00020 0.00005 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00007 -0.00002 0.00006 -0.00003 -0.00012 0.00011 0.00015 0.00003 0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00007 0.00002 0.00004 -0.00008 -0.00006 -0.00003 -0.00008 -0.00003 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 0.00019 0.00018 0.00006 0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00004 0.00003 0.00002 0.00002 2.52542 2.52345 3.04447 2.57392 2.05029 2.60149 2.05036 2.60186 1.92569 1.92729 4.95729 2.85478 2.08847 2.39293 2.85856 2.08920 2.39343 2.09536 2.08125 4.44344 2.83531 2.85194 2.60889 2.65208 2.06341 2.60639 2.64942 2.06520 2.64159 2.06606 2.64457 2.06426 2.06559 1.84713 2.13650 2.29949 2.28495 1.85042 2.14781 2.29020 1.85752 2.13546 1.93681 2.07562 2.27065 1.93265 2.13947 2.21018 2.15372 2.03366 2.15358 2.09592 2.02694 2.16219 2.09398 1.94533 1.88157 1.95084 1.87825 1.95128 1.85118 1.79704 1.97096 1.86112 1.87733 1.86706 2.06873 2.04266 2.12279 2.11604 1.11202 1.56234 2.17998 2.04658 2.12373 2.11279 2.09703 2.09167 2.09449 2.10139 2.09179 2.09001 2.09866 2.08901 2.09546 2.02377 2.02987 0.01947 -3.10772 -3.11119 0.04480 -0.02137 -3.12060 3.10785 0.00862 1.66820 -2.59573 -0.29395 -1.45929 0.55996 2.86174 -0.00831 3.13569 3.13620 -0.00299 -0.01029 3.11483 3.13393 -0.02414 0.01537 3.11248 -3.12408 -0.02697 1.24246 -1.84975 -2.75018 1.26460 -2.70010 1.52551 -0.50231 0.44807 -1.60952 2.64585 -0.02704 3.12135 2.71069 -1.51292 0.51315 -0.44447 1.61511 -2.64201 0.01677 -3.13888 2.64483 -1.66763 0.45074 -2.69301 1.67673 -0.44683 -1.22166 -0.01496 1.85802 3.06472 0.00928 3.13970 -3.07065 0.05977 1.00563 -2.12232 0.01230 -3.11565 -0.00391 3.13802 3.12413 -0.01713 -0.00081 3.13841 3.14045 -0.00351 -0.00198 -3.13236 -3.14120 0.01160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000811 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.425764e-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 1 1 1 2 2 2 3 3 6 8 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 18 18 19 19 20 20 21 6 8 15 3 4 6 5 8 7 9 17 12 13 29 12 14 28 30 31 27 28 29 17 21 22 18 19 23 20 24 21 25 26 1.3364 1.3353 1.6111 1.3621 1.085 1.3766 1.085 1.3768 1.019 1.0199 2.6235 1.5107 1.1052 1.2663 1.5127 1.1056 1.2665 1.1088 1.1013 2.3513 1.5004 1.5092 1.3806 1.4034 1.0919 1.3792 1.402 1.0929 1.3979 1.0933 1.3994 1.0924 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 8 12 12 13 12 12 14 10 10 10 11 11 30 1 1 1 27 27 28 17 17 21 9 9 16 17 17 19 18 18 20 19 19 21 16 16 20 11 10 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 17 13 29 29 14 28 28 11 30 31 30 31 31 27 28 29 28 29 29 21 22 22 16 18 18 19 23 23 20 24 24 21 25 25 20 26 26 15 15 105.8325 122.4134 131.7504 130.9172 106.021 123.0616 131.2188 106.428 122.353 110.9712 118.925 130.0975 110.733 122.5852 126.6311 123.3977 116.5201 123.3913 120.0875 116.1354 123.8841 119.9759 111.4597 107.8043 111.7749 107.6159 111.8007 106.0649 102.9647 112.926 106.6343 107.5655 106.9728 118.5293 117.0346 121.6315 121.2364 63.7062 89.5193 124.9046 117.2603 121.6801 121.0549 120.1509 119.8437 120.0054 120.4001 119.8503 119.7494 120.2448 119.6898 120.0623 115.954 116.3033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 15 15 6 6 15 15 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 3 8 8 13 13 13 29 29 29 12 13 14 14 14 28 28 28 12 14 1 27 29 1 27 28 21 21 22 22 17 17 22 22 9 9 16 16 17 17 23 23 18 18 24 24 19 19 25 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 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 8 8 8 8 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 9 9 17 17 12 12 12 12 12 12 29 29 12 12 12 12 12 12 28 28 28 28 28 29 29 29 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 7 2 7 3 9 3 9 27 28 29 27 28 29 5 8 5 8 1 7 1 7 1 9 1 9 17 17 16 18 11 30 31 11 30 31 15 15 10 30 31 10 30 31 15 15 11 11 11 10 10 10 9 18 9 18 20 26 20 26 19 23 19 23 20 24 20 24 21 25 21 25 16 26 16 1.1162 -178.0586 -178.2609 2.5643 -1.2252 -178.7932 178.0699 0.5019 95.5723 -148.7299 -16.8492 -83.6244 32.0733 163.9541 -0.4789 179.6597 179.6901 -0.1713 -0.5897 178.4661 179.5627 -1.3815 0.8811 178.3275 -178.9956 -1.5492 71.1892 -105.9762 -157.58 72.4479 -154.7057 87.4043 -28.7803 25.6719 -92.2182 151.5973 -1.5497 178.8408 155.3111 -86.6854 29.4 -25.4661 92.5374 -151.3772 0.962 -179.8435 151.5339 -95.5493 25.8231 -154.2937 96.073 -25.5999 -69.9913 -0.8555 106.4596 175.5953 0.5328 179.8924 -175.933 3.4266 57.6074 -121.6099 0.7015 -178.5159 -0.2216 179.7967 179.001 -0.9807 -0.0461 179.8175 179.9356 -0.2009 -0.1155 -179.4726 -179.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 348 A 329 A 329 583 348 72 71 1474.2381834570 31 31 31 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 -0.0256349380 0.000000 2.235611 0.000000 2.231730 1.362063 0.000000 3.261940 1.084967 2.228943 0.000000 3.254949 2.231607 1.085005 2.787643 0.000000 1.336391 1.376642 2.187547 2.168398 3.257797 0.000000 2.035112 2.177306 3.188198 2.628166 4.242795 1.019027 0.000000 1.335349 2.193549 1.376846 3.262435 2.161434 2.131394 3.089989 0.000000 2.071285 3.183384 2.147450 4.231255 2.567974 3.107996 4.019029 1.019881 0.000000 3.638353 5.379196 5.799963 6.096021 6.838652 4.031800 3.576268 4.863049 5.228896 0.000000 3.696491 5.851674 5.679478 6.821945 6.515767 4.742107 4.825160 4.406032 4.262531 2.498492 0.000000 4.277403 6.311567 6.445279 7.162047 7.399970 5.029567 4.798280 5.291752 5.373945 1.510691 1.512683 0.000000 4.514911 5.996835 6.589273 6.575883 7.647478 4.660410 4.013789 5.780970 6.232893 1.105173 3.466758 2.234852 0.000000 4.601923 6.726042 6.413411 7.718571 7.152093 5.706808 5.857866 5.115762 4.801972 3.465852 1.105559 2.232442 4.320002 0.000000 1.611061 3.774592 3.818466 4.726462 4.795684 2.586424 2.733662 2.691423 2.977185 2.361093 2.349177 2.768192 3.395194 3.383705 0.000000 3.908590 5.427522 4.407887 6.473844 4.621281 5.146253 5.908589 3.290525 2.362195 6.073624 4.372461 5.676961 7.175762 4.559812 3.954399 0.000000 3.821849 5.160485 4.259687 6.143371 4.508892 4.909463 5.639409 3.296765 2.623520 6.196325 4.934969 6.008348 7.270345 5.347526 3.971939 1.380553 0.000000 4.226131 4.969305 4.002996 5.819053 4.009294 5.051068 5.865108 3.462509 2.953720 7.111404 6.117985 7.133137 8.143159 6.604651 4.795125 2.446910 1.379247 0.000000 4.672689 5.038690 3.844876 5.824828 3.492507 5.420696 6.355439 3.580604 2.988329 7.871683 6.755593 7.904909 8.904035 7.149975 5.514472 2.813731 2.374731 1.402004 0.000000 4.747223 5.300705 3.981910 6.160594 3.589875 5.638728 6.605461 3.558494 2.734582 7.801778 6.377116 7.683629 8.855096 6.600466 5.519112 2.430351 2.735930 2.426612 1.397878 0.000000 4.392192 5.489894 4.263362 6.476356 4.176955 5.511279 6.397930 3.417718 2.411661 6.958692 5.243082 6.633948 8.038805 5.337353 4.809672 1.403435 2.374209 2.810249 2.427419 1.399441 0.000000 4.058194 5.884125 4.999241 6.962677 5.360768 5.379073 6.021066 3.728579 2.874291 5.543936 3.566334 4.922054 6.644751 3.607234 3.697730 1.091916 2.163187 3.429539 3.904139 3.426111 2.179738 0.000000 4.625648 5.165759 4.398559 5.900517 4.443460 5.262223 5.990216 4.032108 3.746245 7.440530 6.732839 7.584666 8.418573 7.318011 5.195772 3.431755 2.163303 1.092859 2.177326 3.423188 3.902939 4.322457 0.000000 5.352366 5.297716 4.151346 5.923162 3.590305 5.897078 6.840251 4.225604 3.806855 8.716641 7.759497 8.861094 9.713573 8.195738 6.357865 3.907035 3.372400 2.164840 1.093313 2.162860 3.417052 4.997305 2.509919 0.000000 5.469909 5.737236 4.377490 6.502299 3.759462 6.252763 7.252033 4.194184 3.452185 8.605985 7.168089 8.509145 9.635704 7.330482 6.366752 3.418034 3.828283 3.415364 2.160414 1.092361 2.160738 4.328286 4.326141 2.488333 0.000000 4.905574 6.036432 4.817694 7.017836 4.709042 6.038157 6.903932 3.972263 2.986318 7.198432 5.280414 6.752011 8.257438 5.183756 5.236737 2.164270 3.371369 3.903287 3.416946 2.164669 1.093067 2.511752 4.995945 4.317686 2.489066 0.000000 3.134343 4.884431 4.863064 5.747431 5.705183 3.895638 4.003017 3.860506 3.962178 3.806031 3.802280 3.999505 4.698229 4.690272 2.351347 4.034018 3.374380 4.132265 5.320493 5.786545 5.246621 3.935265 4.135207 6.105782 6.819715 5.987954 0.000000 2.594200 4.782521 4.487986 5.805270 5.300442 3.785015 4.073460 3.175597 3.015589 2.845008 1.266548 2.455326 3.928257 2.055634 1.500384 3.385089 3.879874 4.968563 5.560847 5.242572 4.220774 2.795530 5.606672 6.538576 6.053860 4.403835 3.147922 0.000000 2.503034 4.167324 4.643399 4.897424 5.705240 2.802766 2.389578 3.801401 4.309051 1.266282 2.835469 2.447707 2.056219 3.920769 1.509182 5.460456 5.434823 6.183842 6.912619 6.954856 6.281705 5.140801 6.461919 7.683702 7.753283 6.644978 3.142971 2.586837 0.000000 4.788823 6.875588 6.995482 7.734452 7.948705 5.570610 5.318510 5.803570 5.833556 2.129795 2.129059 1.108817 2.736504 2.726540 3.184843 5.818058 5.998626 7.163577 8.088446 7.987359 6.936873 5.038778 7.518903 9.054059 8.894202 7.151656 3.704077 2.974155 2.967164 0.000000 5.198126 7.148784 7.304339 7.960638 8.243386 5.886219 5.604751 6.180557 6.247034 2.174755 2.176834 1.101347 2.464192 2.462544 3.777355 6.533762 6.989369 8.144152 8.853188 8.525879 7.413499 5.705093 8.642196 9.824191 9.296199 7.402118 5.094011 3.308207 3.303092 1.765874 0.000000 C12H13BIN4(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 0 337.87067 AuxInfo=1/0/N:12,10,11,2,3,1,15,27,6,8,29,28;20,19,21,18,16,17/E:(2,3)(4,5)(9,10)(11,12);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:31nC3C3C3HHNHNHC3C3CHHB4C3C2C3C3C3C3HHHHHIN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s18;s19;s16s20;s16;s18;s19;s20;s21;s15;s11s15;s10s15;s12;s12;/rC:-.0696,1.5735,-.0512;.8801,3.2978,-1.1108;1.8552,2.6395,-.4245;.9275,4.1763,-1.7458;2.9217,2.8226,-.3453;-.29,2.6202,-.8523;-1.2415,2.8113,-1.163;1.2369,1.5941,.224;1.6864,.8889,.8078;-3.5424,.912,.8088;-2.0736,-.3342,2.4;-3.4758,-.1755,1.8553;-4.5239,1.3993,.6653;-1.9912,-.7667,3.4141;-1.2441,.5647,.3944;2.056,-1.3674,1.4013;2.0741,-1.5892,.0388;3.0642,-1.1562,-.8182;4.1371,-.4504,-.2556;4.1725,-.2064,1.1204;3.1396,-.6622,1.9473;1.2099,-1.6733,2.0201;3.0134,-1.3412,-1.8941;4.947,-.0904,-.8957;5.0122,.3414,1.554;3.1686,-.4608,3.0212;-1.0536,-1.1873,-1.1622;-1.0275,-.0175,1.7602;-2.5487,1.2677,.1091;-3.7572,-1.1315,1.3691;-4.2112,-.0144,2.6592; 0.4187416 0.2450400 0.2207876 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= 347 347 347 347 347 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -1005.98549818989 -1005.98549819 1 0.7622 8.141853317931e+02 -5.222824286132e+03 1.928440907630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572613208 LenY= 1572491663 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. 0.7622 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9309 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.84D-14 1.04D-09 XBig12= 2.17D+02 3.37D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.84D-14 1.04D-09 XBig12= 2.74D+01 1.08D+00. 93 vectors produced by pass 2 Test12= 3.84D-14 1.04D-09 XBig12= 5.98D-01 1.08D-01. 93 vectors produced by pass 3 Test12= 3.84D-14 1.04D-09 XBig12= 9.79D-03 1.43D-02. 93 vectors produced by pass 4 Test12= 3.84D-14 1.04D-09 XBig12= 1.08D-04 1.43D-03. 93 vectors produced by pass 5 Test12= 3.84D-14 1.04D-09 XBig12= 1.26D-06 1.91D-04. 93 vectors produced by pass 6 Test12= 3.84D-14 1.04D-09 XBig12= 1.44D-08 1.33D-05. 71 vectors produced by pass 7 Test12= 3.84D-14 1.04D-09 XBig12= 1.16D-10 1.02D-06. 12 vectors produced by pass 8 Test12= 3.84D-14 1.04D-09 XBig12= 1.13D-12 9.04D-08. 3 vectors produced by pass 9 Test12= 3.84D-14 1.04D-09 XBig12= 1.18D-14 8.90D-09. 1 vectors produced by pass 10 Test12= 3.84D-14 1.04D-09 XBig12= 1.64D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.66D-15 Solved reduced A of dimension 738 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.913 14.350 158.127 -16.083 -3.822 176.234 236.752 21.741 186.663 -14.256 -0.543 219.715 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 C C C H H N H N H C C C H H B C C C C C C H H H H H I N N H H 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 13 13 13 13 13 13 1 1 1 1 1 127 14 14 1 1 0.00012 -0.00003 -0.00005 -0.00000 0.00000 -0.00005 0.00000 -0.00093 0.00004 0.00016 -0.00004 -0.00003 -0.00000 -0.00000 -0.00066 0.00466 0.59717 0.00357 0.05637 -0.01201 0.05639 0.00992 0.00979 0.00205 0.00102 0.00197 0.00003 -0.00043 0.00131 -0.00002 -0.00000 0.13623 -0.03042 -0.06052 -0.00798 0.00411 -0.01751 0.02006 -0.30082 0.17208 0.18235 -0.04625 -0.03462 -0.01619 -0.00820 -0.95014 5.24022 671.32771 4.01078 63.37499 -13.49873 63.38823 44.34653 43.76541 9.14913 4.56631 8.82406 0.02833 -0.13795 0.42285 -0.10549 -0.01918 0.04861 -0.01086 -0.02159 -0.00285 0.00147 -0.00625 0.00716 -0.10734 0.06140 0.06507 -0.01650 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79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2563 33.1854 44.7528 55.6515 60.8278 68.0940 72.5567 90.5461 97.7595 133.5420 162.1796 196.9878 230.0568 290.5965 373.8025 397.2007 403.6801 434.7250 442.1702 545.7295 568.5506 605.6215 608.8959 638.9739 689.4415 691.5818 731.5348 737.5752 756.1952 776.8967 796.0979 810.4853 848.3686 851.0673 878.8042 889.8971 913.8916 923.0724 942.3637 960.0868 978.7498 979.4525 994.9308 1023.3183 1033.1368 1037.6904 1048.3876 1056.7958 1079.1629 1082.3050 1110.8576 1145.0373 1160.3880 1169.9029 1174.2324 1176.9904 1295.0650 1304.6617 1313.2959 1355.5325 1359.2047 1393.7305 1401.7073 1422.0413 1457.6541 1470.2508 1486.9889 1531.7490 1575.0111 1621.9314 1661.7905 1674.4340 1739.8790 1800.3447 3021.3113 3058.9855 3064.2992 3112.1445 3194.3926 3203.7495 3212.8032 3221.5026 3230.0563 3308.7311 3328.1880 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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) 0 2-A -1005.9854982 0.762225 0. 0.750084 1.721E-9 3.516E-6 0.2415724 0.2586057 -1005.7268925 -1005.7259483 -1005.7935996 0.9952557,6.3024756,-7.2977314,-6.4161753,-1.5701828,4.3767189 C01 [X(C12H13B1I1N4)] -0.4576003 2.1795404 -1.0815044 0.2588522 0.0590292 0.1945263 0.1042209 0.2564084 -0.0779806 0.2219779 -0.0395795 0.0221304 0.1297433 0.0950199 0.0465648 -0.1653894 -0.0155556 0.0170487 0.0245148 0.0471123 -0.0548556 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AuxInfo=1/0/N:12,10,11,2,3,1,15,27,6,8,29,28;20,19,21,18,16,17/E:(2,3)(4,5)(9,10)(11,12);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:31nC3C3C3HHNHNHC3C3CHHB4C3C2C3C3C3C3HHHHHIN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s18;s19;s16s20;s16;s18;s19;s20;s21;s15;s11s15;s10s15;s12;s12;/rC:.5564,1.9327,.3072;.1029,4.069,.7851;-1.0117,3.5187,.2283;.2921,5.0717,1.1537;-1.9895,3.9403,.0201;1.0483,3.0687,.8106;2.0155,3.0876,1.1311;-.6958,2.2108,-.0639;-1.3171,1.5106,-.4688;3.7254,.1854,-.0702;1.9792,-1.0354,-1.3751;3.3712,-1.0967,-.7863;4.8014,.4236,.0121;1.7858,-1.6988,-2.2381;1.4174,.5725,.2428;-2.2784,-.6471,-.4582;-2.3586,-.4649,.9079;-3.1977,.4311,1.5367;-4.04,1.2019,.723;-4.0054,1.0502,-.6662;-3.1312,.1307,-1.2567;-1.5443,-1.3214,-.9039;-3.201,.549,2.6232;-4.7247,1.923,1.1774;-4.6659,1.6512,-1.2954;-3.1026,.0228,-2.344;.7593,-.5613,2.1948;1.0553,-.2935,-.9277;2.8623,.9666,.4282;3.384,-1.9166,-.0399;4.1246,-1.3629,-1.5443; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C12H13BIN4)] 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 0 337.87067 AuxInfo=1/0/N:12,10,11,2,3,1,15,27,6,8,29,28;20,19,21,18,16,17/E:(2,3)(4,5)(9,10)(11,12);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:31nC3C3C3HHNHNHC3C3CHHB4C3C2C3C3C3C3HHHHHIN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s18;s19;s16s20;s16;s18;s19;s20;s21;s15;s11s15;s10s15;s12;s12;/rC:.5564,1.9327,.3072;.1029,4.069,.7851;-1.0117,3.5187,.2283;.2921,5.0717,1.1537;-1.9895,3.9403,.0201;1.0483,3.0687,.8106;2.0155,3.0876,1.1311;-.6958,2.2108,-.0639;-1.3171,1.5106,-.4688;3.7254,.1854,-.0702;1.9792,-1.0354,-1.3751;3.3712,-1.0967,-.7863;4.8014,.4236,.0121;1.7858,-1.6988,-2.2381;1.4174,.5725,.2428;-2.2784,-.6471,-.4582;-2.3586,-.4649,.9079;-3.1977,.4311,1.5367;-4.04,1.2019,.723;-4.0054,1.0502,-.6662;-3.1312,.1307,-1.2567;-1.5443,-1.3214,-.9039;-3.201,.549,2.6232;-4.7247,1.923,1.1774;-4.6659,1.6512,-1.2954;-3.1026,.0228,-2.344;.7593,-.5613,2.1948;1.0553,-.2935,-.9277;2.8623,.9666,.4282;3.384,-1.9166,-.0399;4.1246,-1.3629,-1.5443; chk=46_PhI_p.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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 12 12 12 12 12 12 1 1 1 1 1 127 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 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 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 0 0 0 0 0 0 1 1 1 1 1 5 2 2 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 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 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "46_PhI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 866 A 759 A 759 1197 866 72 71 1474.2381834570 31 31 31 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 -0.0256349380 0.000000 2.235611 0.000000 2.231730 1.362063 0.000000 3.261940 1.084967 2.228943 0.000000 3.254949 2.231607 1.085005 2.787643 0.000000 1.336391 1.376642 2.187547 2.168398 3.257797 0.000000 2.035112 2.177306 3.188198 2.628166 4.242795 1.019027 0.000000 1.335349 2.193549 1.376846 3.262435 2.161434 2.131394 3.089989 0.000000 2.071285 3.183384 2.147450 4.231255 2.567974 3.107996 4.019029 1.019881 0.000000 3.638353 5.379196 5.799963 6.096021 6.838652 4.031800 3.576268 4.863049 5.228896 0.000000 3.696491 5.851674 5.679478 6.821945 6.515767 4.742107 4.825160 4.406032 4.262531 2.498492 0.000000 4.277403 6.311567 6.445279 7.162047 7.399970 5.029567 4.798280 5.291752 5.373945 1.510691 1.512683 0.000000 4.514911 5.996835 6.589273 6.575883 7.647478 4.660410 4.013789 5.780970 6.232893 1.105173 3.466758 2.234852 0.000000 4.601923 6.726042 6.413411 7.718571 7.152093 5.706808 5.857866 5.115762 4.801972 3.465852 1.105559 2.232442 4.320002 0.000000 1.611061 3.774592 3.818466 4.726462 4.795684 2.586424 2.733662 2.691423 2.977185 2.361093 2.349177 2.768192 3.395194 3.383705 0.000000 3.908590 5.427522 4.407887 6.473844 4.621281 5.146253 5.908589 3.290525 2.362195 6.073624 4.372461 5.676961 7.175762 4.559812 3.954399 0.000000 3.821849 5.160485 4.259687 6.143371 4.508892 4.909463 5.639409 3.296765 2.623520 6.196325 4.934969 6.008348 7.270345 5.347526 3.971939 1.380553 0.000000 4.226131 4.969305 4.002996 5.819053 4.009294 5.051068 5.865108 3.462509 2.953720 7.111404 6.117985 7.133137 8.143159 6.604651 4.795125 2.446910 1.379247 0.000000 4.672689 5.038690 3.844876 5.824828 3.492507 5.420696 6.355439 3.580604 2.988329 7.871683 6.755593 7.904909 8.904035 7.149975 5.514472 2.813731 2.374731 1.402004 0.000000 4.747223 5.300705 3.981910 6.160594 3.589875 5.638728 6.605461 3.558494 2.734582 7.801778 6.377116 7.683629 8.855096 6.600466 5.519112 2.430351 2.735930 2.426612 1.397878 0.000000 4.392192 5.489894 4.263362 6.476356 4.176955 5.511279 6.397930 3.417718 2.411661 6.958692 5.243082 6.633948 8.038805 5.337353 4.809672 1.403435 2.374209 2.810249 2.427419 1.399441 0.000000 4.058194 5.884125 4.999241 6.962677 5.360768 5.379073 6.021066 3.728579 2.874291 5.543936 3.566334 4.922054 6.644751 3.607234 3.697730 1.091916 2.163187 3.429539 3.904139 3.426111 2.179738 0.000000 4.625648 5.165759 4.398559 5.900517 4.443460 5.262223 5.990216 4.032108 3.746245 7.440530 6.732839 7.584666 8.418573 7.318011 5.195772 3.431755 2.163303 1.092859 2.177326 3.423188 3.902939 4.322457 0.000000 5.352366 5.297716 4.151346 5.923162 3.590305 5.897078 6.840251 4.225604 3.806855 8.716641 7.759497 8.861094 9.713573 8.195738 6.357865 3.907035 3.372400 2.164840 1.093313 2.162860 3.417052 4.997305 2.509919 0.000000 5.469909 5.737236 4.377490 6.502299 3.759462 6.252763 7.252033 4.194184 3.452185 8.605985 7.168089 8.509145 9.635704 7.330482 6.366752 3.418034 3.828283 3.415364 2.160414 1.092361 2.160738 4.328286 4.326141 2.488333 0.000000 4.905574 6.036432 4.817694 7.017836 4.709042 6.038157 6.903932 3.972263 2.986318 7.198432 5.280414 6.752011 8.257438 5.183756 5.236737 2.164270 3.371369 3.903287 3.416946 2.164669 1.093067 2.511752 4.995945 4.317686 2.489066 0.000000 3.134343 4.884431 4.863064 5.747431 5.705183 3.895638 4.003017 3.860506 3.962178 3.806031 3.802280 3.999505 4.698229 4.690272 2.351347 4.034018 3.374380 4.132265 5.320493 5.786545 5.246621 3.935265 4.135207 6.105782 6.819715 5.987954 0.000000 2.594200 4.782521 4.487986 5.805270 5.300442 3.785015 4.073460 3.175597 3.015589 2.845008 1.266548 2.455326 3.928257 2.055634 1.500384 3.385089 3.879874 4.968563 5.560847 5.242572 4.220774 2.795530 5.606672 6.538576 6.053860 4.403835 3.147922 0.000000 2.503034 4.167324 4.643399 4.897424 5.705240 2.802766 2.389578 3.801401 4.309051 1.266282 2.835469 2.447707 2.056219 3.920769 1.509182 5.460456 5.434823 6.183842 6.912619 6.954856 6.281705 5.140801 6.461919 7.683702 7.753283 6.644978 3.142971 2.586837 0.000000 4.788823 6.875588 6.995482 7.734452 7.948705 5.570610 5.318510 5.803570 5.833556 2.129795 2.129059 1.108817 2.736504 2.726540 3.184843 5.818058 5.998626 7.163577 8.088446 7.987359 6.936873 5.038778 7.518903 9.054059 8.894202 7.151656 3.704077 2.974155 2.967164 0.000000 5.198126 7.148784 7.304339 7.960638 8.243386 5.886219 5.604751 6.180557 6.247034 2.174755 2.176834 1.101347 2.464192 2.462544 3.777355 6.533762 6.989369 8.144152 8.853188 8.525879 7.413499 5.705093 8.642196 9.824191 9.296199 7.402118 5.094011 3.308207 3.303092 1.765874 0.000000 C12H13BIN4(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 0 337.87067 AuxInfo=1/0/N:12,10,11,2,3,1,15,27,6,8,29,28;20,19,21,18,16,17/E:(2,3)(4,5)(9,10)(11,12);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:31nC3C3C3HHNHNHC3C3CHHB4C3C2C3C3C3C3HHHHHIN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s18;s19;s16s20;s16;s18;s19;s20;s21;s15;s11s15;s10s15;s12;s12;/rC:-.0696,1.5735,-.0512;.8801,3.2978,-1.1108;1.8552,2.6395,-.4245;.9275,4.1763,-1.7458;2.9217,2.8226,-.3453;-.29,2.6202,-.8523;-1.2415,2.8113,-1.163;1.2369,1.5941,.224;1.6864,.8889,.8078;-3.5424,.912,.8088;-2.0736,-.3342,2.4;-3.4758,-.1755,1.8553;-4.5239,1.3993,.6653;-1.9912,-.7667,3.4141;-1.2441,.5647,.3944;2.056,-1.3674,1.4013;2.0741,-1.5892,.0388;3.0642,-1.1562,-.8182;4.1371,-.4504,-.2556;4.1725,-.2064,1.1204;3.1396,-.6622,1.9473;1.2099,-1.6733,2.0201;3.0134,-1.3412,-1.8941;4.947,-.0904,-.8957;5.0122,.3414,1.554;3.1686,-.4608,3.0212;-1.0536,-1.1873,-1.1622;-1.0275,-.0175,1.7602;-2.5487,1.2677,.1091;-3.7572,-1.1315,1.3691;-4.2112,-.0144,2.6592; 0.4187416 0.2450400 0.2207876 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= 855 855 855 855 855 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -1006.39036710796 -1006.56873987797 -0.178372770013 -1006.75345532691 -0.184715448935 -1006.75375467907 -0.000299352164 -1006.75380025348 -0.000045574409 -1006.75380829727 -0.000008043794 -1006.75380930304 -0.000001005761 -1006.75380957727 -0.000000274235 -1006.75380964358 -0.000000066311 -1006.75380967621 -0.000000032624 -1006.75380970109 -0.000000024888 -1006.75380971267 -0.000000011572 -1006.75380971596 -0.000000003293 -1006.75380971630 -0.000000000339 -1006.75380971634 -0.000000000044 -1006.75380972 15 0.7618 8.186819886826e+02 -5.228765340730e+03 1.929116993812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571345620 LenY= 1570594798 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. 0.7618 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 C C C H H N H N H C C C H H B C C C C C C H H H H H I N N H H 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 13 13 13 13 13 13 1 1 1 1 1 127 14 14 1 1 0.00007 -0.00003 -0.00004 -0.00000 0.00000 -0.00003 0.00000 -0.00074 0.00005 0.00006 -0.00004 -0.00002 -0.00001 -0.00000 -0.00041 0.01159 0.40032 0.01055 0.04250 -0.00579 0.04222 0.00987 0.00974 0.00260 0.00106 0.00254 0.00006 -0.00038 0.00129 -0.00003 -0.00000 0.07728 -0.03310 -0.04650 -0.00981 0.01086 -0.00859 0.01724 -0.23891 0.22654 0.06999 -0.04054 -0.02468 -0.02744 -0.00251 -0.58561 13.03446 450.03760 11.85982 47.77839 -6.51332 47.46483 44.11151 43.52775 11.60234 4.73323 11.33270 0.05242 -0.12184 0.41715 -0.11535 -0.02217 0.02758 -0.01181 -0.01659 -0.00350 0.00388 -0.00306 0.00615 -0.08525 0.08084 0.02497 -0.01446 -0.00881 -0.00979 -0.00090 -0.20896 4.65102 160.58461 4.23188 17.04852 -2.32411 16.93663 15.74008 15.53178 4.14000 1.68893 4.04379 0.01870 -0.04348 0.14885 -0.04116 -0.00791 0.02578 -0.01104 -0.01551 -0.00327 0.00362 -0.00286 0.00575 -0.07969 0.07557 0.02335 -0.01352 -0.00823 -0.00915 -0.00084 -0.19534 4.34783 150.11638 3.95601 15.93716 -2.17261 15.83256 14.71401 14.51929 3.87012 1.57883 3.78018 0.01748 -0.04064 0.13915 -0.03848 -0.00740 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 -0.000758 -0.000825 -0.001373 -0.000520 -0.001109 -0.000351 -0.000219 -0.002351 -0.005130 0.000337 0.000978 0.000860 0.000589 0.000511 0.002049 -0.028122 0.402470 0.036876 0.021529 0.010569 0.018339 -0.008117 -0.001029 0.004548 0.000239 -0.004129 0.023316 0.000754 0.000984 0.001215 0.000534 0.003105 0.001713 0.003087 0.001003 0.002454 0.001770 0.001030 0.005272 0.008918 -0.000108 -0.000843 -0.000617 -0.000157 -0.000920 0.000023 -0.063517 -0.086864 -0.050833 0.010395 -0.031777 0.005544 -0.012122 -0.010639 -0.002703 -0.001569 -0.004006 -0.011335 -0.000672 0.000172 -0.000852 -0.000401 -0.002347 -0.000888 -0.001715 -0.000483 -0.001344 -0.001419 -0.000810 -0.002921 -0.003788 -0.000230 -0.000135 -0.000243 -0.000432 0.000410 -0.002072 0.091639 -0.315606 0.013956 -0.031924 0.021208 -0.023884 0.020238 0.011668 -0.001844 0.001330 0.008135 -0.011980 -0.000082 -0.001156 -0.000363 -0.000133 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 -0.002718 -0.000409 -0.000032 -0.000202 0.000750 -0.001120 -0.000942 -0.001075 -0.001662 -0.000416 -0.001141 -0.000538 -0.000622 -0.000400 -0.003145 0.046820 0.517931 0.086539 0.019021 0.036965 0.015108 -0.000687 0.004032 0.004753 0.001989 0.000936 -0.012666 -0.002350 -0.001788 -0.000222 -0.000298 0.000017 0.000098 0.000033 0.000067 -0.000087 0.000286 0.000239 0.000013 0.000109 0.000058 -0.001483 -0.000767 -0.000184 -0.001320 -0.000480 0.009235 0.485703 -0.049725 0.026844 -0.000871 0.033712 -0.009213 -0.014819 -0.005061 -0.000331 0.002321 0.012038 -0.002675 -0.000695 -0.000780 -0.000534 0.000411 -0.000490 -0.000405 -0.000428 -0.000171 -0.000658 -0.000321 0.000849 0.005212 0.001224 0.000496 0.000287 0.000173 0.000377 0.000492 0.050468 0.279245 -0.013876 0.010874 0.011665 0.014469 0.002021 -0.006134 -0.002241 0.000627 0.003632 -0.003583 0.001860 0.000204 0.000034 0.000152 -0.4457 -0.2789 0.8507 0.77 0.3653 0.5232 -0.4566 0.8881 0.0519 -0.0025 -0.002 0.0045 -0.334 -0.273 0.607 -0.119 -0.097 0.217 -0.111 -0.091 0.203 1 C 13 -0.2376 0.1387 0.9614 0.9591 0.1904 0.2096 -0.154 0.9719 -0.1782 -0.001 -9.0E-4 0.0019 -0.132 -0.119 0.251 -0.047 -0.042 0.089 -0.044 -0.04 0.084 2 C 13 -0.0788 0.0826 0.9935 0.9969 0.0143 0.0779 -0.0078 0.9965 -0.0834 -0.0018 -0.0014 0.0031 -0.235 -0.184 0.419 -0.084 -0.066 0.149 -0.078 -0.061 0.14 3 C 13 -0.2337 0.2232 0.9463 0.964 0.1801 0.1956 -0.1268 0.958 -0.2573 -6.0E-4 -5.0E-4 0.0011 -0.32 -0.291 0.611 -0.114 -0.104 0.218 -0.107 -0.097 0.204 4 H 1 0.4078 -0.039 0.9123 0.8913 -0.2 -0.4069 0.1983 0.979 -0.0468 -0.0014 -0.0012 0.0026 -0.734 -0.66 1.395 -0.262 -0.236 0.498 -0.245 -0.22 0.465 5 H 1 -0.0767 0.1686 0.9827 0.9182 0.3961 0.0037 -0.3886 0.9026 -0.1852 -0.0016 -8.0E-4 0.0024 -0.06 -0.032 0.092 -0.021 -0.011 0.033 -0.02 -0.011 0.031 6 N 14 -0.3571 -0.0193 0.9339 0.807 0.4971 0.3189 -0.4704 0.8675 -0.162 -9.0E-4 -7.0E-4 0.0016 -0.478 -0.376 0.854 -0.17 -0.134 0.305 -0.159 -0.126 0.285 7 H 1 -0.2185 -0.1271 0.9675 0.9665 0.1087 0.2326 -0.1347 0.9859 0.0991 -0.003 -0.0025 0.0055 -0.117 -0.095 0.212 -0.042 -0.034 0.076 -0.039 -0.032 0.071 8 N 14 -0.5995 -0.3199 0.7337 0.7947 -0.1293 0.5931 -0.0949 0.9386 0.3317 -0.0061 -0.0048 0.0109 -3.281 -2.549 5.83 -1.171 -0.91 2.08 -1.094 -0.85 1.945 9 H 1 -0.1828 -0.6914 0.699 0.9287 0.112 0.3536 -0.3228 0.7138 0.6216 -0.0015 3.0E-4 0.0011 -0.195 0.041 0.154 -0.07 0.015 0.055 -0.065 0.014 0.051 10 C 13 0.5604 0.7536 0.3435 0.2683 -0.5576 0.7856 0.7836 -0.3481 -0.5147 -0.0015 -0.001 0.0025 -0.197 -0.133 0.33 -0.07 -0.048 0.118 -0.066 -0.044 0.11 11 C 13 0.2252 0.9567 -0.1842 0.4719 0.0583 0.8797 0.8524 -0.285 -0.4384 -8.0E-4 -6.0E-4 0.0014 -0.107 -0.085 0.192 -0.038 -0.03 0.069 -0.036 -0.028 0.064 12 C 13 0.3106 0.7451 -0.5902 0.4174 0.4509 0.789 0.854 -0.4914 -0.1709 -6.0E-4 -4.0E-4 0.001 -0.295 -0.229 0.525 -0.105 -0.082 0.187 -0.099 -0.077 0.175 13 H 1 0.1612 0.9809 -0.1094 0.6882 -0.0323 0.7248 0.7074 -0.1921 -0.6802 -0.001 -9.0E-4 0.0019 -0.549 -0.459 1.008 -0.196 -0.164 0.36 -0.183 -0.153 0.336 14 H 1 0.4649 0.7256 -0.5073 0.3733 0.3589 0.8555 0.8028 -0.587 -0.104 -0.0023 -0.0021 0.0044 -0.4 -0.355 0.755 -0.143 -0.127 0.269 -0.133 -0.118 0.252 15 B 11 -0.5023 0.8425 -0.1945 0.848 0.4359 -0.3014 0.1691 0.3164 0.9334 -0.1031 -0.0073 0.1104 -13.833 -0.984 14.817 -4.936 -0.351 5.287 -4.614 -0.328 4.942 16 C 13 -0.4115 -0.0848 0.9075 -0.4739 0.8704 -0.1336 0.7785 0.4851 0.3983 -0.5619 -0.4118 0.9737 -75.407 -55.254 130.661 -26.907 -19.716 46.623 -25.153 -18.431 43.584 17 C 13 -0.5469 0.8268 -0.1312 0.3097 0.3454 0.8859 0.7778 0.4439 -0.445 -0.1059 -0.0088 0.1147 -14.207 -1.186 15.393 -5.07 -0.423 5.493 -4.739 -0.396 5.135 18 C 13 -0.3677 -0.0578 0.9281 -0.5043 0.851 -0.1468 0.7813 0.522 0.3421 -0.0432 -0.0028 0.046 -5.802 -0.369 6.171 -2.07 -0.132 2.202 -1.935 -0.123 2.059 19 C 13 -0.4897 0.8609 -0.138 -0.4117 -0.0888 0.907 0.7686 0.5009 0.3979 -0.0547 0.0205 0.0342 -7.336 2.746 4.59 -2.618 0.98 1.638 -2.447 0.916 1.531 20 C 13 -0.4538 -0.1214 0.8828 -0.4452 0.889 -0.1066 0.7719 0.4414 0.4575 -0.0432 -0.0038 0.047 -5.797 -0.504 6.301 -2.069 -0.18 2.249 -1.934 -0.168 2.102 21 C 13 0.0741 0.9964 -0.041 0.956 -0.0593 0.2872 -0.2838 0.0605 0.957 -0.0123 -0.0108 0.0231 -6.539 -5.785 12.324 -2.333 -2.064 4.398 -2.181 -1.93 4.111 22 H 1 -0.111 0.977 0.1819 0.8357 -0.0073 0.5491 -0.5379 -0.213 0.8157 -0.0122 -0.0108 0.023 -6.53 -5.763 12.293 -2.33 -2.056 4.387 -2.178 -1.922 4.101 23 H 1 -0.5422 0.7851 -0.2995 0.2245 0.4789 0.8487 0.8097 0.3929 -0.4359 -0.0051 -0.0044 0.0096 -2.738 -2.373 5.111 -0.977 -0.847 1.824 -0.913 -0.792 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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)|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) GINC-NODO01 NSF 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1006.7538097 S2=0.761766 S2-1=0. S2A=0.750084 RMSD=6.848e-09 Dipole=-0.4425978,2.0829081,-1.1349338 Quadrupole=1.5378013,6.0185016,-7.5563029,-6.7372486,-1.8893224,4.880194 PG=C01 [X(C12H13B1I1N4)] 0 0.5564157852 1.9326781524 0.3071667112 0 0.1029405114 4.0690135238 0.7850680298 0 -1.0116925589 3.5186918623 0.2283313757 0 0.2920959804 5.0717430228 1.1537247261 0 -1.9895141255 3.9402994498 0.0201274675 0 1.0483494857 3.0686676169 0.810625106 0 2.0154859844 3.0876388456 1.1310980154 0 -0.6958227507 2.2108197859 -0.0639028908 0 -1.31707024 1.5106418117 -0.468822092 0 3.7253817221 0.1854416576 -0.0702349429 0 1.9791831458 -1.0354379144 -1.3751124017 0 3.3712161375 -1.096743492 -0.7863035178 0 4.8014330947 0.4236405798 0.0121179741 0 1.7858091059 -1.6988189119 -2.2381259177 0 1.4173554897 0.5724736997 0.2427880219 0 -2.2783907057 -0.6470688713 -0.4582429723 0 -2.358595551 -0.4648988399 0.9078855629 0 -3.197731835 0.4310737545 1.5366976609 0 -4.039996186 1.2018506266 0.7229963996 0 -4.0053805053 1.0502422062 -0.6662048251 0 -3.1312061373 0.1306652671 -1.2566566645 0 -1.544299611 -1.3214247912 -0.9039268134 0 -3.2010080117 0.5490163886 2.6231684593 0 -4.7247231621 1.9229626852 1.1773970391 0 -4.6659023128 1.6511906586 -1.295350755 0 -3.1025697393 0.0227693339 -2.3440082242 0 0.7592562473 -0.5612748515 2.1948006914 0 1.0552928714 -0.2935442385 -0.9277140692 0 2.8623244542 0.9665927047 0.4281684802 0 3.3840346552 -1.9166016373 -0.0398837784 0 4.1245871814 -1.3628817058 -1.5443066164