Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 63 64 321 (5D, 7F) def2SVP 84 84 C1[X(C15H11BN3)] C1[X(C15H11BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 232.99159999999992 0 2 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:30nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;/rC:-.8278,-1.8165,.0014;.5674,-1.8187,0;1.2668,-.612,-.0014;.5711,.5976,-.0026;-1.5233,-.6074,.0007;-1.3791,-2.7679,.0029;1.1154,-2.7721,.0013;2.3665,-.6137,-.0018;1.1228,1.5488,-.0037;-2.6229,-.6055,.0015;-.8237,.5997,-.0017;-.6905,2.7309,-1.2126;-2.735,1.5544,-1.2107;-1.7562,3.6828,-1.225;-3.0226,2.9541,-1.2239;.8912,4.5298,-1.2218;-1.4845,5.0408,-1.2357;-5.0851,1.0908,-1.2161;-4.3331,3.4016,-1.2331;-.1461,5.4576,-1.234;1.9351,4.8765,-1.2206;-2.2986,5.779,-1.2452;-5.366,2.4538,-1.2292;-5.9094,.3624,-1.2129;-4.5625,4.4764,-1.2433;.0827,6.5335,-1.2425;-6.4112,2.7966,-1.2366;-1.2472,1.3337,-1.2028;-3.7605,.6284,-1.2069;.6255,3.1523,-1.2109; /usr/local/CompChem/Gaussian/g16/g16 Output=23_rad.log chk=23_rad.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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.0997 1.3948 1.0996 1.3951 1.47 1.429 1.504 1.3818 1.429 1.504 1.3818 1.4611 1.3849 1.3849 1.3917 1.1 1.403 1.4018 1.099 1.3917 1.1 1.403 1.4018 1.099 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 16 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.9811 119.994 120.0249 120.008 120.0 119.992 120.0047 106.7584 106.7964 110.0484 120.4684 129.4831 110.0486 120.4689 129.4825 108.3073 120.4637 131.229 108.3066 120.4657 131.2278 119.8181 120.8943 119.2877 118.6089 120.8935 120.4976 119.8176 120.8955 119.2868 118.6055 120.8985 120.496 120.8913 119.8062 119.3025 120.8927 119.8067 119.3006 111.254 111.2545 103.2891 118.6716 118.6734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 0.0323 179.9532 -179.9729 -0.052 179.9892 0.0149 -0.0056 -179.9798 -0.0568 179.9619 -179.9777 0.041 -179.9964 0.0341 -0.0151 -179.9846 0.0131 -121.479 -179.9563 58.5516 -0.0376 121.4358 179.9881 -58.5385 -57.9705 -172.5487 172.5041 57.9259 -0.0014 -179.9944 179.9961 0.0031 -119.4408 0.0009 60.5621 -179.9962 -0.004 179.9929 -0.0007 179.9953 179.9968 -0.0072 119.4412 -0.0001 -60.556 -179.9973 -0.0038 179.9932 0.0013 -179.9941 179.9933 -0.0021 0.0009 -179.9949 -179.9903 0.0139 0.002 -179.9957 179.9969 -0.0008 -179.9954 0.0077 0.003 -179.9939 0.001 179.9994 -0.0039 179.9931 179.9919 -0.0111 179.9804 -0.0114 -0.0258 179.9823 0.0201 -179.9861 0.0144 -179.9937 -179.9879 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 340 A 321 A 552 340 1267.9534335932 30 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 10 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00860 0.01295 0.01451 0.01474 0.01644 0.01670 0.01701 0.01783 0.01821 0.01877 0.01913 0.01957 0.01983 0.02024 0.02072 0.02084 0.02129 0.02130 0.02153 0.02154 0.02156 0.02168 0.02181 0.02198 0.02258 0.02813 0.03127 0.15789 0.15839 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16028 0.16305 0.21644 0.21979 0.22000 0.22095 0.22551 0.23363 0.23735 0.24142 0.24914 0.25000 0.25000 0.25000 0.25974 0.28389 0.31183 0.33654 0.33677 0.33678 0.33702 0.33714 0.33721 0.33722 0.33732 0.33791 0.33794 0.33850 0.35760 0.36419 0.37710 0.39048 0.41974 0.42774 0.43386 0.44058 0.44141 0.44906 0.46136 0.46357 0.46464 0.46472 0.46566 0.47202 0.47361 0.48253 0.48383 0.55513 -8.36578296e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.65241 2.59673 2.06166 2.65241 2.06072 2.59673 2.06166 2.06523 2.61608 2.06523 2.61608 2.72560 2.68600 2.96167 2.53053 2.68600 2.96167 2.53053 2.79072 2.62271 2.62271 2.63849 2.07000 2.52023 2.64034 2.06593 2.63849 2.07000 2.52023 2.64034 2.06593 2.06262 2.06262 2.10445 2.11219 2.06654 2.05727 2.11296 2.11296 2.10445 2.11219 2.06654 2.16374 2.11473 2.00472 2.16374 2.11473 2.00472 2.07074 2.10622 2.10622 1.87212 2.13826 2.27280 1.87212 2.13826 2.27280 1.92981 2.08213 2.27125 1.92981 2.08213 2.27125 2.09149 2.16026 2.03144 2.05249 2.12384 2.10685 2.09149 2.16026 2.03144 2.05249 2.12384 2.10685 2.08042 2.09208 2.11069 2.08042 2.09208 2.11069 2.23114 2.23114 1.82091 2.05281 2.05281 -0.00001 3.14142 3.14152 -0.00023 3.14154 -0.00000 0.00001 -3.14153 0.00001 -3.14152 -3.14142 0.00023 -3.14155 0.00000 -0.00002 3.14153 -0.00001 -3.14149 3.14154 0.00006 0.00001 3.14149 -3.14154 -0.00006 -0.00035 -3.14136 3.14136 0.00035 0.00010 -3.14153 -3.14139 0.00017 -3.14127 -0.00015 0.00020 3.14132 -0.00023 3.14150 -0.00010 3.14153 3.14138 -0.00017 3.14127 0.00015 -0.00020 -3.14132 0.00023 -3.14150 0.00000 3.14155 -3.14155 -0.00000 0.00004 3.14147 3.14159 -0.00017 -0.00004 -3.14147 -3.14159 0.00017 3.14129 -0.00025 0.00014 -3.14140 0.00007 -3.14109 -0.00019 3.14135 3.14157 -0.00008 -3.14129 0.00025 -0.00014 3.14140 -0.00007 3.14109 0.00019 -3.14135 -3.14157 0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -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 -0.00000 -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 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00007 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 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0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00004 -0.00004 0.00034 -0.00000 0.00038 0.00006 -0.00005 0.00003 -0.00009 0.00004 0.00000 -0.00034 -0.00037 -0.00006 0.00005 -0.00003 0.00009 -0.00014 -0.00033 -0.00004 -0.00023 0.00014 0.00033 0.00004 0.00023 0.00029 -0.00011 0.00010 -0.00030 -0.00011 -0.00007 -0.00012 -0.00008 -0.00016 0.00017 -0.00014 0.00018 0.00007 0.00006 0.00011 0.00007 0.00012 0.00008 0.00016 -0.00017 0.00014 -0.00018 -0.00007 -0.00006 -0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00004 0.00004 0.00009 0.00001 -0.00004 -0.00004 -0.00009 0.00012 0.00012 -0.00012 -0.00011 0.00003 -0.00020 0.00010 0.00010 0.00005 0.00005 -0.00012 -0.00012 0.00012 0.00011 -0.00003 0.00020 -0.00010 -0.00010 -0.00005 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00018 0.00010 0.00025 0.00004 0.00001 -0.00002 -0.00006 -0.00004 -0.00010 -0.00018 -0.00025 -0.00004 -0.00001 0.00002 0.00006 0.00005 -0.00005 0.00008 -0.00002 -0.00005 0.00005 -0.00009 0.00001 0.00023 -0.00013 0.00012 -0.00023 -0.00008 -0.00008 -0.00019 -0.00019 -0.00017 0.00012 -0.00004 0.00025 0.00023 0.00009 0.00008 0.00008 0.00019 0.00020 0.00017 -0.00012 0.00004 -0.00025 -0.00023 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00015 -0.00003 0.00014 0.00003 -0.00015 0.00003 -0.00014 0.00036 0.00031 -0.00018 -0.00023 -0.00004 -0.00056 0.00021 0.00025 0.00003 0.00008 -0.00036 -0.00031 0.00018 0.00023 0.00004 0.00056 -0.00021 -0.00025 -0.00003 -0.00008 2.65241 2.59673 2.06166 2.65241 2.06072 2.59673 2.06166 2.06523 2.61607 2.06523 2.61607 2.72556 2.68601 2.96168 2.53051 2.68601 2.96168 2.53051 2.79070 2.62271 2.62271 2.63848 2.07000 2.52023 2.64034 2.06593 2.63848 2.07000 2.52023 2.64034 2.06593 2.06262 2.06262 2.10445 2.11221 2.06653 2.05727 2.11296 2.11296 2.10445 2.11221 2.06653 2.16373 2.11473 2.00473 2.16373 2.11473 2.00473 2.07074 2.10622 2.10622 1.87209 2.13828 2.27281 1.87209 2.13828 2.27281 1.92982 2.08211 2.27125 1.92982 2.08211 2.27125 2.09150 2.16026 2.03143 2.05249 2.12385 2.10685 2.09150 2.16026 2.03143 2.05249 2.12385 2.10685 2.08043 2.09207 2.11068 2.08043 2.09207 2.11068 2.23112 2.23112 1.82094 2.05280 2.05280 0.00003 -3.14158 -3.14156 0.00002 3.14159 0.00001 -0.00001 -3.14159 -0.00003 3.14156 3.14158 -0.00002 -3.14159 -0.00001 0.00001 3.14159 0.00004 -3.14154 -3.14156 0.00005 -0.00004 3.14154 3.14156 -0.00005 -0.00012 -3.14149 3.14148 0.00012 0.00002 3.14158 -3.14158 -0.00002 -3.14144 -0.00003 0.00016 3.14157 0.00000 3.14159 -0.00002 -3.14158 3.14158 0.00002 3.14144 0.00003 -0.00016 -3.14157 -0.00000 -3.14159 -0.00000 3.14155 -3.14155 -0.00000 0.00001 -3.14157 3.14156 -0.00002 -0.00001 3.14157 -3.14156 0.00002 -3.14154 0.00006 -0.00004 3.14156 0.00003 3.14153 0.00002 -3.14158 -3.14158 -0.00000 3.14154 -0.00006 0.00004 -3.14156 -0.00003 -3.14153 -0.00002 3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000449 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.091017e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 1.4036 1.3741 1.091 1.4036 1.0905 1.3741 1.091 1.0929 1.3844 1.0929 1.3844 1.4423 1.4214 1.5673 1.3391 1.4214 1.5673 1.3391 1.4768 1.3879 1.3879 1.3962 1.0954 1.3336 1.3972 1.0932 1.3962 1.0954 1.3336 1.3972 1.0932 1.0915 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 16 120.5761 121.0197 118.4042 117.8731 121.0634 121.0634 120.5761 121.0197 118.4042 123.9732 121.165 114.8618 123.9732 121.165 114.8619 118.6447 120.6776 120.6777 107.2648 122.5131 130.2221 107.2648 122.5131 130.2221 110.5699 119.2972 130.1329 110.5699 119.2972 130.1329 119.8333 123.7735 116.3932 117.5992 121.687 120.7138 119.8333 123.7735 116.3932 117.5992 121.687 120.7138 119.1994 119.8671 120.9335 119.1994 119.8671 120.9335 127.8347 127.8347 104.3306 117.6176 117.6176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 -0.0003 -180.0097 -180.004 -0.0134 179.9972 -0.0001 0.0008 -179.9966 0.0003 180.004 180.0097 0.0134 -179.9973 0.0002 -0.0009 179.9966 -0.0007 -179.9942 -180.0029 0.0036 0.0006 179.9941 180.0031 -0.0034 -0.0198 -179.9865 179.9868 0.0202 0.0057 180.0038 -179.9882 0.0099 -179.9816 -0.0088 0.0117 179.9845 -0.0129 179.9947 -0.0058 -180.0038 179.9881 -0.0099 179.9816 0.0088 -0.0116 -179.9844 0.0129 -179.9948 0.0 179.9978 -179.9978 0.0 0.0023 -180.0072 179.9999 -0.0095 -0.0023 180.0071 -179.9999 0.0096 -180.0174 -0.0141 0.0079 180.0113 0.004 180.0286 -0.0106 -180.014 -180.0012 -0.0046 180.0175 0.0142 -0.008 -180.0113 -0.0039 -180.0286 0.0107 180.014 180.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0207615204 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 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:30nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;/rC:-.8278,-1.8165,.0014;.5674,-1.8187,0;1.2668,-.612,-.0013;.5711,.5976,-.0025;-1.5233,-.6074,.0007;-1.3791,-2.7679,.0029;1.1154,-2.7721,.0013;2.3665,-.6137,-.0018;1.1228,1.5488,-.0037;-2.6229,-.6055,.0016;-.8238,.5997,-.0017;-.6905,2.7309,-1.2126;-2.735,1.5544,-1.2107;-1.7562,3.6828,-1.225;-3.0226,2.9541,-1.2239;.8912,4.5298,-1.2218;-1.4845,5.0408,-1.2357;-5.0851,1.0908,-1.2161;-4.3331,3.4016,-1.2331;-.1461,5.4576,-1.234;1.9351,4.8765,-1.2206;-2.2986,5.779,-1.2452;-5.366,2.4538,-1.2292;-5.9094,.3624,-1.2129;-4.5625,4.4764,-1.2433;.0827,6.5335,-1.2425;-6.4113,2.7966,-1.2366;-1.2472,1.3337,-1.2028;-3.7605,.6284,-1.2069;.6255,3.1523,-1.2109; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 1.394829 2.416183 2.790080 2.416236 0.000000 1.099610 2.165553 3.412986 3.889675 2.165331 0.000000 2.165414 1.099655 2.165330 3.413316 3.412938 2.494427 0.000000 3.413229 2.165375 1.099680 2.165806 3.889760 4.320860 2.494768 0.000000 3.889745 3.413024 2.165678 1.099680 3.413344 4.989355 4.320917 2.494678 0.000000 2.165365 3.413128 3.889684 3.412999 1.099604 2.494641 4.320704 4.989364 4.320988 0.000000 2.416183 2.789946 2.416356 1.394825 1.395138 3.413102 3.889601 3.413209 2.165606 2.165471 0.000000 4.708601 4.873504 4.058712 2.758014 3.648232 5.673471 5.917517 4.690124 2.479214 4.042215 2.454779 0.000000 4.058223 4.873288 4.708541 3.647629 2.758447 4.689735 5.917125 5.673377 4.042198 2.479345 2.454797 2.358860 0.000000 5.710362 6.096403 5.392741 4.053303 4.467955 6.577395 7.170444 6.078878 3.786009 4.543701 3.445523 1.429004 2.342785 0.000000 5.392265 6.096304 5.710582 4.467570 4.053594 6.078436 7.170251 6.577596 4.543970 3.785749 3.445543 2.342798 1.429003 1.461139 0.000000 6.687801 6.473132 5.298071 4.129381 5.806474 7.740225 7.407033 5.488266 3.228597 6.341647 4.458212 2.395394 4.690684 2.779528 4.219065 0.000000 6.998800 7.265612 6.406836 5.048563 5.782017 7.906996 8.326452 6.951671 4.528723 5.891222 4.656432 2.442657 3.703937 1.384869 2.592300 2.430049 0.000000 5.297061 6.472559 6.687424 5.805843 4.129265 5.487274 7.406029 7.739871 6.341688 3.228381 4.458109 4.690660 2.395368 4.219033 2.779498 6.895091 5.344747 0.000000 6.406203 7.265443 6.998991 5.781701 5.048715 6.951039 8.326098 7.907196 5.891625 4.528344 4.656477 3.703958 2.442691 2.592301 1.384882 5.344769 3.286576 2.430072 0.000000 7.409642 7.414577 6.352650 5.064640 6.340741 8.408864 8.416920 6.685214 4.289764 6.664954 5.057358 2.780594 4.683790 2.396265 3.813368 1.391695 1.401818 6.592591 4.664595 0.000000 7.343265 6.941675 5.661966 4.653385 6.597402 8.421324 7.788867 5.640431 3.635174 7.233368 5.233418 3.390834 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AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:30nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;/rC:-3.8794,1.2023,0;-4.6037,0,.0001;-3.8794,-1.2023,.0001;-2.5053,-1.1906,0;-2.5053,1.1906,-.0001;-4.3902,2.1663,0;-5.6941,0,.0003;-4.3902,-2.1663,0;-1.887,-2.0917,-.0001;-1.887,2.0917,-.0001;-1.799,0,-.0001;.6046,-1.2378,-.0001;.6046,1.2378,-.0001;1.9354,-.7384,0;1.9354,.7384,0;1.3557,-3.3973,.0001;2.9965,-1.633,.0001;1.3557,3.3973,.0001;2.9965,1.633,.0001;2.6933,-2.9969,0;1.1062,-4.4639,-.0002;4.0352,-1.2919,0;2.6933,2.9969,0;1.1062,4.4639,-.0002;4.0352,1.2919,0;3.4854,-3.7478,-.0001;3.4854,3.7478,-.0001;-.3567,0,-.0003;.3275,2.5479,.0001;.3275,-2.5479,.0001; 0.5336354 0.3399275 0.2076523 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 339 339 339 339 339 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 339 339 339 339 339 MxSgAt= 30 MxSgA2= 30. 1 0.7963 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 -0.04077 0.05778 -0.04083 0.07147 0.07114 0.00168 -0.00480 0.00168 -0.00475 -0.00473 -0.07850 -0.00652 -0.00642 0.01389 0.01390 -0.00713 -0.00508 -0.00713 -0.00508 0.00802 0.00030 0.00048 0.00802 0.00029 0.00048 -0.00065 -0.00065 0.22471 0.01145 0.01144 -45.82930 64.95864 -45.90064 80.34130 79.97200 7.50080 -21.45091 7.51310 -21.23648 -21.15431 -25.36349 -7.33315 -7.21978 15.61022 15.62927 -8.02062 -5.71195 -8.01715 -5.70576 9.02009 1.31914 2.15014 9.01957 1.31845 2.15413 -2.92379 -2.92336 322.31695 3.69988 3.69674 -16.35303 23.17886 -16.37849 28.66777 28.53600 2.67647 -7.65422 2.68086 -7.57770 -7.54838 -9.05032 -2.61665 -2.57620 5.57012 5.57691 -2.86196 -2.03817 -2.86072 -2.03596 3.21859 0.47070 0.76722 3.21841 0.47046 0.76865 -1.04328 -1.04313 115.01070 1.32021 1.31909 -15.28701 21.66787 -15.31081 26.79897 26.67579 2.50200 -7.15525 2.50610 -7.08373 -7.05632 -8.46035 -2.44608 -2.40826 5.20701 5.21336 -2.67539 -1.90530 -2.67423 -1.90324 3.00878 0.44002 0.71721 3.00860 0.43979 0.71854 -0.97527 -0.97513 107.51336 1.23415 1.23310 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 0.055226 -0.134139 0.055334 -0.117129 -0.116674 0.005622 0.023175 0.005646 -0.009767 -0.009731 0.061716 0.018560 0.018599 -0.000942 -0.000911 0.011166 0.010498 0.011159 0.010498 -0.020653 0.000928 0.000779 -0.020662 0.000925 0.000777 0.000664 0.000659 0.046408 -0.025189 -0.025245 0.058952 -0.174546 0.059042 -0.156125 -0.155582 -0.001603 -0.023441 -0.001621 0.012826 0.012774 0.089063 0.014334 0.014379 -0.025318 -0.025327 0.012061 0.012101 0.012063 0.012104 -0.022656 0.000478 0.000651 -0.022650 0.000481 0.000652 -0.000109 -0.000104 -0.111501 -0.043629 -0.043620 -0.114178 0.308685 -0.114376 0.273254 0.272255 -0.004018 0.000266 -0.004024 -0.003059 -0.003043 -0.150779 -0.032895 -0.032978 0.026260 0.026237 -0.023228 -0.022599 -0.023223 -0.022602 0.043309 -0.001406 -0.001429 0.043312 -0.001406 -0.001430 -0.000555 -0.000555 0.065093 0.068818 0.068865 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 0.004612 0.000039 -0.004661 0.003560 -0.003428 0.003495 -0.000007 -0.003493 -0.015448 0.015393 0.000062 -0.016515 0.016592 -0.000216 0.000210 -0.002652 -0.002863 0.002650 0.002867 -0.003033 -0.001689 -0.001439 0.003034 0.001688 0.001439 -0.003890 0.003890 0.000066 -0.003900 0.003898 0.045689 -0.103895 0.045688 -0.144099 -0.143710 0.001612 0.004096 0.001613 -0.001919 -0.001911 -0.131651 -0.019026 -0.019068 -0.030106 -0.030139 0.009233 0.007967 0.009235 0.007962 -0.009938 0.000394 0.000403 -0.009919 0.000394 0.000403 0.000191 0.000190 0.161057 -0.056265 -0.056188 0.002527 -0.000152 -0.002427 -0.029382 0.028927 0.001447 -0.000009 -0.001444 -0.012015 0.011995 0.000088 0.012606 -0.012653 -0.002205 0.002211 -0.001041 -0.000983 0.001056 0.000983 0.002699 -0.000312 -0.000282 -0.002709 0.000313 0.000282 -0.000602 0.000601 0.000087 0.019478 -0.019516 -0.2446 -0.0072 0.9696 -0.4307 0.8967 -0.1021 0.8687 0.4426 0.2224 -0.1257 0.0564 0.0693 -16.871 7.575 9.296 -6.02 2.703 3.317 -5.628 2.527 3.101 1 C 13 -3.0E-4 1.0 2.0E-4 0.976 3.0E-4 0.2176 -0.2176 -3.0E-4 0.976 -0.1745 -0.1573 0.3318 -23.422 -21.109 44.531 -8.358 -7.532 15.89 -7.813 -7.041 14.854 2 C 13 -0.2443 0.0066 0.9697 0.4315 0.8963 0.1026 0.8684 -0.4435 0.2218 -0.1259 0.0565 0.0694 -16.895 7.584 9.31 -6.028 2.706 3.322 -5.636 2.53 3.106 3 C 13 0.8131 0.4996 0.2989 -0.4919 0.8641 -0.1064 -0.3114 -0.0605 0.9484 -0.1679 -0.1545 0.3224 -22.532 -20.737 43.269 -8.04 -7.4 15.439 -7.516 -6.917 14.433 4 C 13 0.8141 -0.4979 0.2989 0.4901 0.8652 0.1065 -0.3116 0.0598 0.9483 -0.1673 -0.154 0.3213 -22.456 -20.66 43.116 -8.013 -7.372 15.385 -7.49 -6.892 14.382 5 C 13 0.0034 -0.427 0.9042 -0.4195 0.8202 0.3889 0.9077 0.3807 0.1764 -0.0047 -0.0027 0.0074 -2.506 -1.443 3.949 -0.894 -0.515 1.409 -0.836 -0.481 1.317 6 H 1 1.0E-4 1.0 4.0E-4 -0.1709 -3.0E-4 0.9853 0.9853 -2.0E-4 0.1709 -0.0234 -4.0E-4 0.0239 -12.507 -0.237 12.744 -4.463 -0.085 4.547 -4.172 -0.079 4.251 7 H 1 0.0034 0.4276 0.904 0.418 0.8206 -0.3897 0.9084 -0.3792 0.1759 -0.0047 -0.0027 0.0074 -2.508 -1.449 3.957 -0.895 -0.517 1.412 -0.837 -0.483 1.32 8 H 1 0.7612 0.497 0.4165 -0.5328 0.1133 0.8386 -0.3696 0.8603 -0.351 -0.0209 -0.0035 0.0244 -11.153 -1.847 13.0 -3.98 -0.659 4.639 -3.72 -0.616 4.336 9 H 1 0.7609 -0.4972 0.4169 -0.5334 -0.1135 0.8382 0.3694 0.8601 0.3516 -0.0208 -0.0035 0.0243 -11.118 -1.842 12.96 -3.967 -0.657 4.624 -3.709 -0.614 4.323 10 H 1 0.4313 -3.0E-4 0.9022 -3.0E-4 1.0 5.0E-4 0.9022 5.0E-4 -0.4313 -0.2137 0.0891 0.1246 -8.242 3.435 4.807 -2.941 1.226 1.715 -2.749 1.146 1.604 11 N 14 0.2699 -0.1387 0.9528 0.6258 0.7773 -0.0641 0.7318 -0.6136 -0.2966 -0.0401 -0.0 0.0401 -5.384 -0.0 5.384 -1.921 -0.0 1.921 -1.796 -0.0 1.796 12 C 13 0.2697 0.1388 0.9529 -0.6262 0.777 0.0641 0.7315 0.614 -0.2965 -0.0402 -0.0 0.0403 -5.397 -0.005 5.402 -1.926 -0.002 1.928 -1.8 -0.002 1.802 13 C 13 0.1971 0.968 0.1552 0.8171 -0.2497 0.5196 -0.5418 -0.0244 0.8402 -0.0257 -0.02 0.0457 -3.451 -2.687 6.137 -1.231 -0.959 2.19 -1.151 -0.896 2.047 14 C 13 -0.197 0.968 -0.1555 0.8168 0.2498 0.5201 -0.5422 0.0245 0.8399 -0.0257 -0.02 0.0458 -3.452 -2.689 6.141 -1.232 -0.959 2.191 -1.151 -0.897 2.048 15 C 13 -0.2432 0.0097 0.9699 0.5981 0.7887 0.1421 0.7636 -0.6147 0.1976 -0.0256 0.0099 0.0157 -3.429 1.323 2.105 -1.224 0.472 0.751 -1.144 0.441 0.702 16 C 13 -0.2217 0.0089 0.9751 0.6787 0.7194 0.1478 0.7002 -0.6945 0.1655 -0.0244 0.0092 0.0152 -3.277 1.234 2.043 -1.169 0.44 0.729 -1.093 0.412 0.681 17 C 13 -0.2433 -0.0101 0.9699 -0.5988 0.7882 -0.142 0.7631 0.6153 0.1978 -0.0255 0.0099 0.0157 -3.429 1.323 2.105 -1.223 0.472 0.751 -1.144 0.441 0.702 18 C 13 -0.2216 -0.0089 0.9751 -0.679 0.7191 -0.1478 0.6999 0.6949 0.1654 -0.0244 0.0092 0.0152 -3.277 1.234 2.043 -1.169 0.44 0.729 -1.093 0.412 0.682 19 C 13 0.66 0.7484 0.0664 0.7358 -0.6617 0.144 -0.1517 0.0462 0.9873 -0.0251 -0.0199 0.045 -3.367 -2.666 6.033 -1.201 -0.951 2.153 -1.123 -0.889 2.013 20 C 13 -0.1307 0.0453 0.9904 0.6522 0.7563 0.0514 0.7467 -0.6526 0.1284 -0.0015 -0.001 0.0025 -0.786 -0.533 1.319 -0.28 -0.19 0.471 -0.262 -0.178 0.44 21 H 1 -0.1606 0.022 0.9868 0.6765 0.7304 0.0938 0.7187 -0.6827 0.1322 -0.0015 -7.0E-4 0.0022 -0.801 -0.383 1.184 -0.286 -0.137 0.423 -0.267 -0.128 0.395 22 H 1 -0.6606 0.7478 -0.0662 0.7353 0.6623 0.1438 -0.1514 -0.0464 0.9874 -0.0251 -0.0199 0.045 -3.367 -2.666 6.033 -1.201 -0.951 2.153 -1.123 -0.889 2.012 23 C 13 -0.1306 -0.0456 0.9904 -0.6528 0.7558 -0.0513 0.7462 0.6532 0.1285 -0.0015 -0.001 0.0025 -0.786 -0.533 1.318 -0.28 -0.19 0.47 -0.262 -0.178 0.44 24 H 1 -0.1609 -0.0217 0.9867 -0.6769 0.73 -0.0943 0.7183 0.6831 0.1321 -0.0015 -7.0E-4 0.0022 -0.801 -0.383 1.184 -0.286 -0.137 0.423 -0.267 -0.128 0.395 25 H 1 0.6624 0.7421 0.103 -0.153 -6.0E-4 0.9882 0.7334 -0.6703 0.1131 -0.0037 -6.0E-4 0.0042 -1.955 -0.312 2.267 -0.698 -0.111 0.809 -0.652 -0.104 0.756 26 H 1 -0.6629 0.7416 -0.1029 -0.1528 5.0E-4 0.9883 0.733 0.6708 0.113 -0.0037 -6.0E-4 0.0042 -1.955 -0.312 2.267 -0.698 -0.111 0.809 -0.652 -0.104 0.756 27 H 1 0.0012 1.0 -0.0016 0.7273 -0.0019 -0.6863 0.6863 3.0E-4 0.7273 -0.1115 -0.1056 0.2171 -19.091 -18.076 37.167 -6.812 -6.45 13.262 -6.368 -6.03 12.398 28 B 11 0.7541 -0.5014 0.4242 0.5083 0.8546 0.1064 -0.4158 0.1354 0.8993 -0.0542 -0.0435 0.0978 -2.092 -1.679 3.771 -0.746 -0.599 1.345 -0.698 -0.56 1.258 29 N 14 -1.67783460e-02 3.66079437e-05 4.29561745e-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 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 -0.016319260 0.012272508 0.007660452 0.008416697 -0.015046952 -0.004159519 -0.002396964 0.020754788 0.007611646 0.023470992 -0.036072201 0.035438766 0.019340417 -0.037868249 0.035275590 0.000780059 0.006357861 -0.000157243 -0.002593308 0.004549924 -0.001140043 -0.005934284 0.002513465 -0.000158728 -0.011450355 -0.003338421 -0.005930350 0.008595747 0.008165642 -0.005924576 0.025805956 -0.045125821 -0.069654559 0.061978957 0.077260682 -0.024920472 -0.097966786 -0.014763029 -0.024755623 0.008868277 -0.002257452 -0.003163352 -0.002516899 -0.008789007 -0.003142791 -0.028028477 -0.048328084 0.001444502 -0.001020961 0.001041037 0.000791828 0.055865152 -0.000056090 0.001326628 -0.000386081 0.001384183 0.000771167 0.001791140 0.008775292 -0.000517060 -0.002877183 -0.007941939 0.000139750 0.003406096 -0.002110540 0.000407937 -0.008485973 0.002872313 -0.000483716 0.008312303 -0.001501139 0.000123055 0.000120334 -0.004005526 0.000414937 -0.000209886 -0.004967091 -0.000152879 0.004397527 -0.002316840 -0.000155515 -0.009442211 0.016372786 0.055670501 -0.027089739 0.032440338 -0.001309879 -0.014431286 0.039727561 -0.001350452 0.097966786 0.023612704 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7969 0.7944 0.7940 0.7931 0.7925 0.7919 0.7917 0.7918 open 1 1 1 -766.529203611640 -766.529205070623 -0.000001458982 -766.529205190809 -0.000000120186 -766.529205198727 -0.000000007918 -766.529205202738 -0.000000004011 -766.529205202994 -0.000000000256 -766.529205203109 -0.000000000115 -766.529205203147 -0.000000000039 -766.529205203173 -0.000000000026 -766.529205203191 -0.000000000018 -766.529205203202 -0.000000000010 -766.529205203 11 0.7918 7.583102906996e+02 -4.265336147620e+03 1.496030550355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624486 LenY= 1572508445 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. 0.7918 (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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 -0.04115 0.06428 -0.04115 0.05142 0.05142 0.00179 -0.00526 0.00179 -0.00420 -0.00420 -0.05599 -0.02651 -0.02651 0.00782 0.00782 -0.01005 -0.00929 -0.01005 -0.00929 0.01195 0.00039 0.00037 0.01195 0.00039 0.00037 -0.00100 -0.00100 0.04234 0.01363 0.01363 -46.25623 72.26076 -46.25617 57.80122 57.80136 7.98987 -23.49448 7.98986 -18.75688 -18.75693 -18.09214 -29.80211 -29.80210 8.78654 8.78652 -11.29579 -10.43823 -11.29577 -10.43822 13.43896 1.73634 1.66149 13.43894 1.73634 1.66149 -4.45686 -4.45686 60.73340 4.40387 4.40387 -16.50537 25.78444 -16.50535 20.62491 20.62496 2.85098 -8.38342 2.85098 -6.69292 -6.69294 -6.45572 -10.63413 -10.63413 3.13526 3.13525 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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)|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) 0 2-A -766.5292052 0.791765 0. 0.751386 7.485E-9 9.385E-6 2.0243113,8.0340046,-10.0583159,-5.1764318,2.2295932,-3.8907483 C01 [X(C15H11B1N3)] -0.0115709 0.0201035 -0.0050316 -0.000002058 0.000003725 -0.000004297 0.000001533 -0.000002371 0.000012225 -0.000002195 0.000003368 -0.000004308 0.000009406 -0.000002790 -0.000002447 -0.000002361 -0.000009844 -0.000002613 -0.000002205 0.000001307 0.000003307 0.000000337 -0.000000635 -0.000007431 -0.000000021 0.000002595 0.000003305 0.000000150 -0.000000797 0.000002818 0.000000598 -0.000000452 0.000002983 -0.000007533 0.000013612 -0.000015706 0.000016896 0.000014438 0.000011855 -0.000020981 -0.000007376 0.000011835 -0.000008385 -0.000000072 -0.000000923 0.000004288 0.000007232 -0.000000828 0.000000883 0.000003911 -0.000032651 0.000000493 -0.000004719 -0.000008848 -0.000003759 0.000001119 -0.000032830 0.000003831 -0.000002821 -0.000008839 0.000003667 -0.000006486 0.000007075 -0.000003122 0.000001298 0.000020671 -0.000000361 0.000001155 0.000003401 0.000003784 -0.000006388 0.000007189 0.000000491 0.000003370 0.000020718 -0.000000802 0.000000895 0.000003376 -0.000000443 0.000000798 0.000004408 -0.000000457 0.000000792 0.000004396 0.000000915 -0.000001913 0.000034737 0.000009516 -0.000003131 -0.000016294 -0.000002106 -0.000009818 -0.000016285 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:30nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;/rC:-.6719,-2.0754,-.0041;.7242,-2.0908,.1396;1.4123,-.8762,-.0061;.7305,.2849,-.2807;-1.3335,-.9027,-.2787;-1.2579,-2.9899,.0988;1.2572,-3.0168,.3577;2.4976,-.8292,.0951;1.2093,1.2594,-.4051;-2.4168,-.8269,-.4016;-.6467,.2909,-.4209;-.7487,2.9494,-.9022;-2.8945,1.7148,-.9001;-1.8321,3.8305,-1.1675;-3.1121,3.094,-1.1663;.7559,4.6642,-1.0538;-1.5753,5.1777,-1.3802;-5.1334,1.2757,-1.048;-4.4062,3.549,-1.3774;-.2449,5.6004,-1.3208;1.8024,4.9842,-1.0052;-2.3787,5.8897,-1.5875;-5.4402,2.6113,-1.3157;-5.9359,.5319,-.9975;-4.6182,4.6011,-1.5852;.0187,6.6476,-1.4799;-6.4782,2.9095,-1.4734;-1.3517,1.5157,-.7093;-3.8946,.8262,-.8434;.5223,3.3675,-.8477; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 84 C1[X(C15H11BN3)] 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 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:30nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;/rC:-.6719,-2.0754,-.0041;.7242,-2.0908,.1396;1.4123,-.8762,-.0061;.7305,.2849,-.2807;-1.3335,-.9027,-.2787;-1.2579,-2.9899,.0988;1.2572,-3.0168,.3577;2.4976,-.8292,.0951;1.2093,1.2594,-.4051;-2.4168,-.8269,-.4016;-.6467,.2909,-.4209;-.7487,2.9494,-.9022;-2.8945,1.7148,-.9001;-1.8321,3.8305,-1.1675;-3.1121,3.094,-1.1663;.7559,4.6642,-1.0538;-1.5753,5.1777,-1.3802;-5.1334,1.2757,-1.048;-4.4062,3.549,-1.3774;-.2449,5.6004,-1.3208;1.8024,4.9842,-1.0052;-2.3787,5.8897,-1.5875;-5.4402,2.6113,-1.3157;-5.9359,.5319,-.9975;-4.6182,4.6011,-1.5852;.0187,6.6476,-1.4799;-6.4782,2.9095,-1.4734;-1.3517,1.5157,-.7093;-3.8946,.8262,-.8434;.5223,3.3675,-.8477; 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_rad.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 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 1.4036 1.3741 1.091 1.4036 1.0905 1.3741 1.091 1.0929 1.3844 1.0929 1.3844 1.4423 1.4214 1.5673 1.3391 1.4214 1.5673 1.3391 1.4768 1.3879 1.3879 1.3962 1.0954 1.3336 1.3972 1.0932 1.3962 1.0954 1.3336 1.3972 1.0932 1.0915 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 16 120.5761 121.0197 118.4042 117.8731 121.0634 121.0634 120.5761 121.0197 118.4042 123.9732 121.165 114.8618 123.9732 121.165 114.8619 118.6447 120.6776 120.6777 107.2648 122.5131 130.2221 107.2648 122.5131 130.2221 110.5699 119.2972 130.1329 110.5699 119.2972 130.1329 119.8333 123.7735 116.3932 117.5992 121.687 120.7138 119.8333 123.7735 116.3932 117.5992 121.687 120.7138 119.1994 119.8671 120.9335 119.1994 119.8671 120.9335 127.8347 127.8347 104.3306 117.6176 117.6176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 -0.0003 179.9903 179.996 -0.0134 179.9972 -0.0001 0.0008 -179.9966 0.0003 -179.996 -179.9903 0.0134 -179.9973 0.0002 -0.0009 179.9966 -0.0007 -179.9942 179.9971 0.0036 0.0006 179.9941 -179.9969 -0.0034 -0.0198 -179.9865 179.9868 0.0202 0.0057 -179.9962 -179.9882 0.0099 -179.9816 -0.0088 0.0117 179.9845 -0.0129 179.9947 -0.0058 179.9962 179.9881 -0.0099 179.9816 0.0088 -0.0116 -179.9844 0.0129 -179.9948 0.0 179.9978 -179.9978 0.0 0.0023 179.9928 179.9999 -0.0095 -0.0023 -179.9929 -179.9999 0.0096 179.9826 -0.0141 0.0079 -179.9887 0.004 -179.9714 -0.0106 179.986 179.9988 -0.0046 -179.9825 0.0142 -0.008 179.9887 -0.0039 179.9714 0.0107 -179.986 -179.9987 0.0046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00774 0.01024 0.01247 0.01461 0.01558 0.01634 0.01690 0.01765 0.01792 0.01913 0.02115 0.02139 0.02294 0.02296 0.02514 0.02517 0.02654 0.02723 0.02756 0.02875 0.02894 0.02985 0.03087 0.03138 0.03322 0.03816 0.03828 0.10693 0.10723 0.11023 0.11453 0.11756 0.11941 0.11957 0.13011 0.13117 0.13158 0.13476 0.14960 0.15847 0.16541 0.18365 0.19076 0.19345 0.19867 0.20133 0.20858 0.21012 0.21990 0.22106 0.22914 0.23235 0.26844 0.27360 0.29822 0.32422 0.33418 0.35123 0.35556 0.36107 0.36163 0.36183 0.36415 0.36485 0.36688 0.36759 0.36808 0.36850 0.36975 0.39531 0.40686 0.42724 0.43908 0.45050 0.45888 0.46051 0.46545 0.46845 0.47152 0.52090 0.52178 0.54668 0.57117 0.57192 Angle between quadratic step and forces= 35.70 degrees. 1 2 0.00009917 0.00000003 0.00000001 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.65241 2.59673 2.06166 2.65241 2.06072 2.59673 2.06166 2.06523 2.61608 2.06523 2.61608 2.72560 2.68600 2.96167 2.53053 2.68600 2.96167 2.53053 2.79072 2.62271 2.62271 2.63849 2.07000 2.52023 2.64034 2.06593 2.63849 2.07000 2.52023 2.64034 2.06593 2.06262 2.06262 2.10445 2.11219 2.06654 2.05727 2.11296 2.11296 2.10445 2.11219 2.06654 2.16374 2.11473 2.00472 2.16374 2.11473 2.00472 2.07074 2.10622 2.10622 1.87212 2.13826 2.27280 1.87212 2.13826 2.27280 1.92981 2.08213 2.27125 1.92981 2.08213 2.27125 2.09149 2.16026 2.03144 2.05249 2.12384 2.10685 2.09149 2.16026 2.03144 2.05249 2.12384 2.10685 2.08042 2.09208 2.11069 2.08042 2.09208 2.11069 2.23114 2.23114 1.82091 2.05281 2.05281 -0.00001 3.14142 3.14152 -0.00023 3.14154 -0.00000 0.00001 -3.14153 0.00001 -3.14152 -3.14142 0.00023 -3.14155 0.00000 -0.00002 3.14153 -0.00001 -3.14149 3.14154 0.00006 0.00001 3.14149 -3.14154 -0.00006 -0.00035 -3.14136 3.14136 0.00035 0.00010 -3.14153 -3.14139 0.00017 -3.14127 -0.00015 0.00020 3.14132 -0.00023 3.14150 -0.00010 3.14153 3.14138 -0.00017 3.14127 0.00015 -0.00020 -3.14132 0.00023 -3.14150 0.00000 3.14155 -3.14155 -0.00000 0.00004 3.14147 3.14159 -0.00017 -0.00004 -3.14147 -3.14159 0.00017 3.14129 -0.00025 0.00014 -3.14140 0.00007 -3.14109 -0.00019 3.14135 3.14157 -0.00008 -3.14129 0.00025 -0.00014 3.14140 -0.00007 3.14109 0.00019 -3.14135 -3.14157 0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -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 -0.00000 -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 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00000 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00017 0.00007 0.00023 0.00005 0.00000 -0.00001 -0.00006 -0.00001 -0.00007 -0.00017 -0.00023 -0.00005 -0.00000 0.00002 0.00006 0.00001 -0.00010 0.00005 -0.00006 -0.00001 0.00010 -0.00005 0.00006 0.00035 -0.00024 0.00023 -0.00035 -0.00010 -0.00007 -0.00021 -0.00017 -0.00032 0.00015 -0.00020 0.00027 0.00023 0.00009 0.00010 0.00007 0.00021 0.00017 0.00032 -0.00015 0.00020 -0.00027 -0.00023 -0.00009 -0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00013 0.00000 0.00017 0.00004 -0.00012 -0.00000 -0.00017 0.00030 0.00025 -0.00014 -0.00020 -0.00007 -0.00050 0.00019 0.00024 0.00002 0.00008 -0.00030 -0.00025 0.00014 0.00020 0.00007 0.00050 -0.00019 -0.00024 -0.00002 -0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00000 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00017 0.00007 0.00023 0.00005 0.00000 -0.00001 -0.00006 -0.00001 -0.00007 -0.00017 -0.00023 -0.00005 -0.00000 0.00002 0.00006 0.00001 -0.00010 0.00005 -0.00006 -0.00001 0.00010 -0.00005 0.00006 0.00035 -0.00024 0.00023 -0.00035 -0.00010 -0.00007 -0.00021 -0.00017 -0.00032 0.00015 -0.00020 0.00027 0.00023 0.00009 0.00010 0.00007 0.00021 0.00017 0.00032 -0.00015 0.00020 -0.00027 -0.00023 -0.00009 -0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00013 0.00000 0.00017 0.00004 -0.00012 -0.00000 -0.00017 0.00030 0.00025 -0.00014 -0.00020 -0.00007 -0.00050 0.00019 0.00024 0.00002 0.00008 -0.00030 -0.00025 0.00014 0.00020 0.00007 0.00050 -0.00019 -0.00024 -0.00002 -0.00008 2.65242 2.59672 2.06166 2.65242 2.06072 2.59672 2.06166 2.06523 2.61610 2.06523 2.61610 2.72556 2.68601 2.96170 2.53051 2.68601 2.96170 2.53051 2.79071 2.62270 2.62270 2.63846 2.07000 2.52025 2.64035 2.06593 2.63846 2.07000 2.52025 2.64035 2.06593 2.06262 2.06262 2.10446 2.11220 2.06652 2.05726 2.11296 2.11296 2.10446 2.11220 2.06652 2.16373 2.11473 2.00472 2.16373 2.11473 2.00472 2.07072 2.10623 2.10623 1.87210 2.13828 2.27280 1.87210 2.13828 2.27280 1.92982 2.08211 2.27126 1.92982 2.08211 2.27126 2.09151 2.16025 2.03143 2.05249 2.12385 2.10684 2.09151 2.16025 2.03143 2.05249 2.12385 2.10684 2.08044 2.09207 2.11068 2.08044 2.09207 2.11068 2.23113 2.23113 1.82093 2.05280 2.05280 -0.00000 3.14159 -3.14159 -0.00000 -3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 -3.14159 -0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00000 0.00000 -3.14159 -0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000576 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.555560e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 1.4036 1.3741 1.091 1.4036 1.0905 1.3741 1.091 1.0929 1.3844 1.0929 1.3844 1.4423 1.4214 1.5673 1.3391 1.4214 1.5673 1.3391 1.4768 1.3879 1.3879 1.3962 1.0954 1.3336 1.3972 1.0932 1.3962 1.0954 1.3336 1.3972 1.0932 1.0915 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 16 120.5761 121.0197 118.4042 117.8731 121.0634 121.0634 120.5761 121.0197 118.4042 123.9732 121.165 114.8618 123.9732 121.165 114.8619 118.6447 120.6776 120.6777 107.2648 122.5131 130.2221 107.2648 122.5131 130.2221 110.5699 119.2972 130.1329 110.5699 119.2972 130.1329 119.8333 123.7735 116.3932 117.5992 121.687 120.7138 119.8333 123.7735 116.3932 117.5992 121.687 120.7138 119.1994 119.8671 120.9335 119.1994 119.8671 120.9335 127.8347 127.8347 104.3306 117.6176 117.6176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 -0.0003 179.9903 -180.004 -0.0134 -180.0028 -0.0001 0.0008 180.0034 0.0003 180.004 -179.9903 0.0134 180.0027 0.0002 -0.0009 -180.0034 -0.0007 180.0058 -180.0029 0.0036 0.0006 -180.0059 180.0031 -0.0034 -0.0198 -179.9865 179.9868 0.0202 0.0057 180.0038 -179.9882 0.0099 -179.9816 -0.0088 0.0117 179.9845 -0.0129 -180.0053 -0.0058 -180.0038 179.9881 -0.0099 179.9816 0.0088 -0.0116 -179.9844 0.0129 180.0052 0.0 179.9978 -179.9978 0.0 0.0023 -180.0072 179.9999 -0.0095 -0.0023 180.0071 -179.9999 0.0096 179.9826 -0.0141 0.0079 -179.9887 0.004 -179.9714 -0.0106 179.986 179.9988 -0.0046 -179.9825 0.0142 -0.008 179.9887 -0.0039 179.9714 0.0107 -179.986 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 340 A 321 A 321 552 340 64 63 1244.4857809538 30 30 30 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 -0.0196795918 0.000000 1.403595 0.000000 2.404630 1.403596 0.000000 2.759397 2.412576 1.374129 0.000000 1.374129 2.412576 2.759397 2.381256 0.000000 1.090983 2.176829 3.407159 3.849928 2.122436 0.000000 2.176876 1.090488 2.176876 3.403831 3.403831 2.528493 0.000000 3.407158 2.176829 1.090983 2.122436 3.849928 4.332677 2.528492 0.000000 3.849753 3.428671 2.181965 1.092874 3.340092 4.939368 4.343963 2.504368 0.000000 2.181965 3.428670 3.849753 3.340092 1.092874 2.504368 4.343963 4.939368 4.183441 0.000000 2.402833 2.804632 2.402833 1.384369 1.384369 3.377462 3.895120 3.377462 2.093568 2.093568 0.000000 5.104980 5.353352 4.484191 3.110329 3.945774 6.044543 6.419244 5.080415 2.633852 4.158560 2.703643 0.000000 4.484192 5.353353 5.104980 3.945774 3.110330 5.080416 6.419245 6.044543 4.158559 2.633855 2.703643 2.475577 0.000000 6.130108 6.580593 5.833275 4.463687 4.841602 6.960639 7.665171 6.484756 4.054836 4.756023 3.806704 1.421368 2.382473 0.000000 5.833277 6.580593 6.130108 4.841601 4.463688 6.484758 7.665172 6.960639 4.756021 4.054839 3.806704 2.382473 1.421368 1.476783 0.000000 6.968704 6.859698 5.676648 4.447129 5.996386 7.998088 7.825715 5.876275 3.495606 6.375271 4.636149 2.286389 4.695544 2.721365 4.176120 0.000000 7.437532 7.773591 6.889376 5.519577 6.184074 8.306500 8.842715 7.405922 4.904934 6.141763 5.065914 2.424278 3.736603 1.387880 2.597940 2.409370 0.000000 5.676650 6.859700 6.968705 5.996386 4.447131 5.876277 7.825717 7.998089 6.375270 3.495608 4.636149 4.695544 2.286390 4.176120 2.721365 6.794598 5.291105 0.000000 6.889378 7.773591 7.437532 6.184073 5.519578 7.405923 8.842715 8.306500 6.141762 4.904937 5.065914 3.736603 2.424278 2.597940 1.387880 5.291105 3.265937 2.409370 0.000000 7.799582 7.888372 6.813273 5.503461 6.675385 8.765527 8.906738 7.132000 4.668803 6.846334 5.400185 2.730716 4.721740 2.382261 3.811384 1.396227 1.397209 6.532583 4.639767 0.000000 7.547314 7.247645 5.957676 4.874137 6.709440 8.612204 8.134525 5.957248 3.819152 7.206583 5.326018 3.264859 5.723701 3.816673 5.267961 1.095398 3.404039 7.865155 6.383188 2.161263 0.000000 8.298280 8.734872 7.915081 6.541278 6.995776 9.107466 9.814693 8.470620 5.975875 6.820560 5.975498 3.430949 4.262355 2.171497 2.920792 3.407690 1.093245 5.400726 3.103791 2.169726 4.317495 0.000000 6.813275 7.888373 7.799582 6.675385 5.503462 7.132002 8.906740 8.765527 6.846332 4.668806 5.400185 4.721740 2.730716 3.811384 2.382261 6.532583 4.639767 1.396227 1.397209 5.993760 7.627720 4.493778 0.000000 5.957678 7.247647 7.547315 6.709440 4.874139 5.957251 8.134527 8.612205 7.206582 3.819154 5.326018 5.723701 3.264859 5.267961 3.816673 7.865155 6.383188 1.095398 3.404039 7.627720 8.927794 6.458163 2.161263 0.000000 7.915082 8.734872 8.298280 6.995776 6.541279 8.470622 9.814693 9.107466 6.820559 5.975878 5.975498 4.262355 3.430950 2.920792 2.171497 5.400726 3.103791 3.407690 1.093245 4.493778 6.458164 2.583742 2.169726 4.317495 0.000000 8.873801 8.915106 7.792329 6.513703 7.763832 9.848976 9.915160 8.032848 5.621833 7.934865 6.478521 3.820862 5.758014 3.385110 4.746391 2.158388 2.170579 7.455714 5.402897 1.091489 2.484717 2.516660 6.791000 8.549401 5.069522 0.000000 7.792331 8.915108 8.873801 7.763832 6.513704 8.032850 9.915162 9.848976 7.934864 5.621835 6.478521 5.758014 3.820863 4.746391 3.385110 7.455714 5.402897 2.158388 2.170579 6.791000 8.549401 5.069522 1.091489 2.484717 2.516660 7.495518 0.000000 3.722249 4.246959 3.722248 2.456473 2.456474 4.578453 5.337447 4.578452 2.591711 2.591713 1.442328 1.567250 1.567251 2.408077 2.408077 3.804460 3.729666 3.804460 3.729666 4.275931 4.697480 4.577914 4.275931 4.697481 4.577914 5.367280 5.367280 0.000000 4.416891 5.550520 5.635818 4.690596 3.141222 4.733129 6.538518 6.669407 5.141008 2.260967 3.318732 3.795820 1.339101 3.658545 2.420652 6.033454 4.960148 1.333649 2.821435 6.028383 7.054900 5.337644 2.407980 2.068168 3.914614 7.043282 3.378183 2.638173 0.000000 5.635817 5.550519 4.416889 3.141220 4.690596 6.669406 6.538516 4.733127 2.260965 5.141009 3.318732 1.339101 3.795820 2.420652 3.658545 1.333649 2.821435 6.033454 4.960149 2.407980 2.068168 3.914614 6.028383 7.054900 5.337644 3.378183 7.043282 2.638173 5.095805 0.000000 C15H11BN3(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 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:30nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;/rC:-3.8794,1.2023,0;-4.6037,0,.0001;-3.8794,-1.2023,.0001;-2.5053,-1.1906,0;-2.5053,1.1906,-.0001;-4.3902,2.1663,0;-5.6941,0,.0003;-4.3902,-2.1663,0;-1.887,-2.0917,-.0001;-1.887,2.0917,-.0001;-1.799,0,-.0001;.6046,-1.2378,-.0001;.6046,1.2378,-.0001;1.9354,-.7384,0;1.9354,.7384,0;1.3557,-3.3973,.0001;2.9965,-1.633,.0001;1.3557,3.3973,.0001;2.9965,1.633,.0001;2.6933,-2.9969,0;1.1062,-4.4639,-.0002;4.0352,-1.2919,0;2.6933,2.9969,0;1.1062,4.4639,-.0002;4.0352,1.2919,0;3.4854,-3.7478,-.0001;3.4854,3.7478,-.0001;-.3567,0,-.0003;.3275,2.5479,.0001;.3275,-2.5479,.0001; 0.5336354 0.3399275 0.2076523 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 339 339 339 339 339 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -766.529205203195 -766.529205203 1 0.7918 7.583102910462e+02 -4.265336144110e+03 1.496030546499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624486 LenY= 1572508445 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. 0.7918 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9025 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.52D-14 1.08D-09 XBig12= 5.05D+02 1.68D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.52D-14 1.08D-09 XBig12= 6.21D+01 2.07D+00. 90 vectors produced by pass 2 Test12= 3.52D-14 1.08D-09 XBig12= 1.62D+00 2.91D-01. 90 vectors produced by pass 3 Test12= 3.52D-14 1.08D-09 XBig12= 3.85D-02 3.34D-02. 90 vectors produced by pass 4 Test12= 3.52D-14 1.08D-09 XBig12= 5.43D-04 4.72D-03. 90 vectors produced by pass 5 Test12= 3.52D-14 1.08D-09 XBig12= 5.36D-06 3.69D-04. 90 vectors produced by pass 6 Test12= 3.52D-14 1.08D-09 XBig12= 3.54D-08 2.09D-05. 75 vectors produced by pass 7 Test12= 3.52D-14 1.08D-09 XBig12= 2.52D-10 1.57D-06. 35 vectors produced by pass 8 Test12= 3.52D-14 1.08D-09 XBig12= 1.82D-12 1.51D-07. 3 vectors produced by pass 9 Test12= 3.52D-14 1.08D-09 XBig12= 1.65D-14 1.57D-08. 2 vectors produced by pass 10 Test12= 3.52D-14 1.08D-09 XBig12= 1.78D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 745 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.85 Bohr**3. 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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) 0 2-A -766.5292052 0.791765 0. 0.751386 1.241E-9 9.385E-6 0.2339984 0.2472822 -766.281923 -766.2809788 -766.3361895 2.0243093,8.0340128,-10.0583221,-5.1764405,2.2295954,-3.8907521 C01 [X(C15H11B1N3)] -0.011571 0.0201036 -0.0050319 0.4905284 -0.7929391 0.2003882 -0.2908224 0.7592018 -0.1820422 0.1114075 -0.2327114 -0.0499985 -0.3600101 0.5207606 -0.1156177 0.5207605 -0.9650328 0.2007506 -0.1154409 0.2004432 -0.1758716 0.2207417 -0.1340781 0.0563815 -0.6361951 1.0288798 -0.2647107 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AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:30nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;/rC:-.6719,-2.0754,-.0041;.7242,-2.0908,.1396;1.4123,-.8762,-.0061;.7305,.2849,-.2807;-1.3335,-.9027,-.2787;-1.2579,-2.9899,.0988;1.2572,-3.0168,.3577;2.4976,-.8292,.0951;1.2093,1.2594,-.4051;-2.4168,-.8269,-.4016;-.6467,.2909,-.4209;-.7487,2.9494,-.9022;-2.8945,1.7148,-.9001;-1.8321,3.8305,-1.1675;-3.1121,3.094,-1.1663;.7559,4.6642,-1.0538;-1.5753,5.1777,-1.3802;-5.1334,1.2757,-1.048;-4.4062,3.549,-1.3774;-.2449,5.6004,-1.3208;1.8024,4.9842,-1.0052;-2.3787,5.8897,-1.5875;-5.4402,2.6113,-1.3157;-5.9359,.5319,-.9975;-4.6182,4.6011,-1.5852;.0187,6.6476,-1.4799;-6.4782,2.9095,-1.4734;-1.3517,1.5157,-.7093;-3.8946,.8262,-.8434;.5223,3.3675,-.8477; Gaussian 16 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C15H11BN3)] 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 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:30nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;/rC:-.6719,-2.0754,-.0041;.7242,-2.0908,.1396;1.4123,-.8762,-.0061;.7305,.2849,-.2807;-1.3335,-.9027,-.2787;-1.2579,-2.9899,.0988;1.2572,-3.0168,.3577;2.4976,-.8292,.0951;1.2093,1.2594,-.4051;-2.4168,-.8269,-.4016;-.6467,.2909,-.4209;-.7487,2.9494,-.9022;-2.8945,1.7148,-.9001;-1.8321,3.8305,-1.1675;-3.1121,3.094,-1.1663;.7559,4.6642,-1.0538;-1.5753,5.1777,-1.3802;-5.1334,1.2757,-1.048;-4.4062,3.549,-1.3774;-.2449,5.6004,-1.3208;1.8024,4.9842,-1.0052;-2.3787,5.8897,-1.5875;-5.4402,2.6113,-1.3157;-5.9359,.5319,-.9975;-4.6182,4.6011,-1.5852;.0187,6.6476,-1.4799;-6.4782,2.9095,-1.4734;-1.3517,1.5157,-.7093;-3.8946,.8262,-.8434;.5223,3.3675,-.8477; chk=23_rad.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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 849 A 743 A 743 1156 849 64 63 1244.4857809538 30 30 30 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 -0.0196795918 0.000000 1.403595 0.000000 2.404630 1.403596 0.000000 2.759397 2.412576 1.374129 0.000000 1.374129 2.412576 2.759397 2.381256 0.000000 1.090983 2.176829 3.407159 3.849928 2.122436 0.000000 2.176876 1.090488 2.176876 3.403831 3.403831 2.528493 0.000000 3.407158 2.176829 1.090983 2.122436 3.849928 4.332677 2.528492 0.000000 3.849753 3.428671 2.181965 1.092874 3.340092 4.939368 4.343963 2.504368 0.000000 2.181965 3.428670 3.849753 3.340092 1.092874 2.504368 4.343963 4.939368 4.183441 0.000000 2.402833 2.804632 2.402833 1.384369 1.384369 3.377462 3.895120 3.377462 2.093568 2.093568 0.000000 5.104980 5.353352 4.484191 3.110329 3.945774 6.044543 6.419244 5.080415 2.633852 4.158560 2.703643 0.000000 4.484192 5.353353 5.104980 3.945774 3.110330 5.080416 6.419245 6.044543 4.158559 2.633855 2.703643 2.475577 0.000000 6.130108 6.580593 5.833275 4.463687 4.841602 6.960639 7.665171 6.484756 4.054836 4.756023 3.806704 1.421368 2.382473 0.000000 5.833277 6.580593 6.130108 4.841601 4.463688 6.484758 7.665172 6.960639 4.756021 4.054839 3.806704 2.382473 1.421368 1.476783 0.000000 6.968704 6.859698 5.676648 4.447129 5.996386 7.998088 7.825715 5.876275 3.495606 6.375271 4.636149 2.286389 4.695544 2.721365 4.176120 0.000000 7.437532 7.773591 6.889376 5.519577 6.184074 8.306500 8.842715 7.405922 4.904934 6.141763 5.065914 2.424278 3.736603 1.387880 2.597940 2.409370 0.000000 5.676650 6.859700 6.968705 5.996386 4.447131 5.876277 7.825717 7.998089 6.375270 3.495608 4.636149 4.695544 2.286390 4.176120 2.721365 6.794598 5.291105 0.000000 6.889378 7.773591 7.437532 6.184073 5.519578 7.405923 8.842715 8.306500 6.141762 4.904937 5.065914 3.736603 2.424278 2.597940 1.387880 5.291105 3.265937 2.409370 0.000000 7.799582 7.888372 6.813273 5.503461 6.675385 8.765527 8.906738 7.132000 4.668803 6.846334 5.400185 2.730716 4.721740 2.382261 3.811384 1.396227 1.397209 6.532583 4.639767 0.000000 7.547314 7.247645 5.957676 4.874137 6.709440 8.612204 8.134525 5.957248 3.819152 7.206583 5.326018 3.264859 5.723701 3.816673 5.267961 1.095398 3.404039 7.865155 6.383188 2.161263 0.000000 8.298280 8.734872 7.915081 6.541278 6.995776 9.107466 9.814693 8.470620 5.975875 6.820560 5.975498 3.430949 4.262355 2.171497 2.920792 3.407690 1.093245 5.400726 3.103791 2.169726 4.317495 0.000000 6.813275 7.888373 7.799582 6.675385 5.503462 7.132002 8.906740 8.765527 6.846332 4.668806 5.400185 4.721740 2.730716 3.811384 2.382261 6.532583 4.639767 1.396227 1.397209 5.993760 7.627720 4.493778 0.000000 5.957678 7.247647 7.547315 6.709440 4.874139 5.957251 8.134527 8.612205 7.206582 3.819154 5.326018 5.723701 3.264859 5.267961 3.816673 7.865155 6.383188 1.095398 3.404039 7.627720 8.927794 6.458163 2.161263 0.000000 7.915082 8.734872 8.298280 6.995776 6.541279 8.470622 9.814693 9.107466 6.820559 5.975878 5.975498 4.262355 3.430950 2.920792 2.171497 5.400726 3.103791 3.407690 1.093245 4.493778 6.458164 2.583742 2.169726 4.317495 0.000000 8.873801 8.915106 7.792329 6.513703 7.763832 9.848976 9.915160 8.032848 5.621833 7.934865 6.478521 3.820862 5.758014 3.385110 4.746391 2.158388 2.170579 7.455714 5.402897 1.091489 2.484717 2.516660 6.791000 8.549401 5.069522 0.000000 7.792331 8.915108 8.873801 7.763832 6.513704 8.032850 9.915162 9.848976 7.934864 5.621835 6.478521 5.758014 3.820863 4.746391 3.385110 7.455714 5.402897 2.158388 2.170579 6.791000 8.549401 5.069522 1.091489 2.484717 2.516660 7.495518 0.000000 3.722249 4.246959 3.722248 2.456473 2.456474 4.578453 5.337447 4.578452 2.591711 2.591713 1.442328 1.567250 1.567251 2.408077 2.408077 3.804460 3.729666 3.804460 3.729666 4.275931 4.697480 4.577914 4.275931 4.697481 4.577914 5.367280 5.367280 0.000000 4.416891 5.550520 5.635818 4.690596 3.141222 4.733129 6.538518 6.669407 5.141008 2.260967 3.318732 3.795820 1.339101 3.658545 2.420652 6.033454 4.960148 1.333649 2.821435 6.028383 7.054900 5.337644 2.407980 2.068168 3.914614 7.043282 3.378183 2.638173 0.000000 5.635817 5.550519 4.416889 3.141220 4.690596 6.669406 6.538516 4.733127 2.260965 5.141009 3.318732 1.339101 3.795820 2.420652 3.658545 1.333649 2.821435 6.033454 4.960149 2.407980 2.068168 3.914614 6.028383 7.054900 5.337644 3.378183 7.043282 2.638173 5.095805 0.000000 C15H11BN3(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 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:30nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;/rC:-3.8794,1.2023,0;-4.6037,0,.0001;-3.8794,-1.2023,.0001;-2.5053,-1.1906,0;-2.5053,1.1906,-.0001;-4.3902,2.1663,0;-5.6941,0,.0003;-4.3902,-2.1663,0;-1.887,-2.0917,-.0001;-1.887,2.0917,-.0001;-1.799,0,-.0001;.6046,-1.2378,-.0001;.6046,1.2378,-.0001;1.9354,-.7384,0;1.9354,.7384,0;1.3557,-3.3973,.0001;2.9965,-1.633,.0001;1.3557,3.3973,.0001;2.9965,1.633,.0001;2.6933,-2.9969,0;1.1062,-4.4639,-.0002;4.0352,-1.2919,0;2.6933,2.9969,0;1.1062,4.4639,-.0002;4.0352,1.2919,0;3.4854,-3.7478,-.0001;3.4854,3.7478,-.0001;-.3567,0,-.0003;.3275,2.5479,.0001;.3275,-2.5479,.0001; 0.5336354 0.3399275 0.2076523 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 843 843 843 843 843 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -766.955228856621 -767.143682230460 -0.188453373838 -767.337795028152 -0.194112797692 -767.337987876612 -0.000192848459 -767.338018153785 -0.000030277173 -767.338026072366 -0.000007918581 -767.338026801868 -0.000000729503 -767.338026985203 -0.000000183334 -767.338027065099 -0.000000079896 -767.338027111897 -0.000000046798 -767.338027137672 -0.000000025775 -767.338027145410 -0.000000007737 -767.338027147439 -0.000000002030 -767.338027147903 -0.000000000464 -767.338027148131 -0.000000000228 -767.338027148201 -0.000000000070 -767.338027148225 -0.000000000025 -767.338027148 17 0.7905 7.631934391419e+02 -4.271928987826e+03 1.496931420174e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571404372 LenY= 1570682722 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. 0.7905 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 -0.02161 0.02307 -0.02161 0.01810 0.01810 0.00170 -0.00517 0.00170 -0.00411 -0.00411 -0.03507 -0.01799 -0.01799 0.00142 0.00142 -0.00533 -0.00484 -0.00533 -0.00484 0.00430 0.00038 0.00036 0.00430 0.00038 0.00036 -0.00098 -0.00098 0.01164 0.00405 0.00405 -24.29189 25.93885 -24.29186 20.34644 20.34649 7.60779 -23.10947 7.60778 -18.35612 -18.35616 -11.33199 -20.22208 -20.22208 1.59869 1.59868 -5.98701 -5.44662 -5.98700 -5.44662 4.82852 1.69639 1.59172 4.82852 1.69639 1.59172 -4.38062 -4.38062 16.70251 1.30816 1.30816 -8.66795 9.25563 -8.66794 7.26012 7.26013 2.71465 -8.24603 2.71464 -6.54992 -6.54994 -4.04354 -7.21574 -7.21574 0.57045 0.57045 -2.13631 -1.94349 -2.13631 -1.94349 1.72294 0.60531 0.56796 1.72294 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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)|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) GINC-NODO01 NSF 2024-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-767.3380271 S2=0.790509 S2-1=0. 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