Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 54 55 290 (5D, 7F) def2SVP 87 87 C1[X(C10H16BN4)] C1[X(C10H16BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 186.94479999999993 0 2 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-2.3055,.4914,-.9921;-3.5777,-.0297,-1.0308;-4.0061,-.9167,-.0311;-3.104,-1.2246,.995;-1.8341,-.676,.9902;-1.4105,.1542,-.0101;-5.0088,-1.3423,-.0428;-1.9195,1.2044,-1.7224;-4.2422,.2638,-1.8425;-3.3842,-1.8893,1.8093;-1.0954,-.8521,1.7692;1.2789,1.926,1.2464;.9937,2.6295,-.0108;1.9101,2.3248,2.0555;1.3696,3.6336,-.2664;-.0001,.7002,-.0127;.9108,-.5307,-.7794;2.8286,-1.4036,-.5185;2.7336,-1.9081,.8469;2.1738,-1.2079,1.4869;2.2176,-2.8826,.8427;3.7418,-2.0608,1.2543;1.6104,-1.292,-1.1871;1.757,-1.0145,-2.2449;1.0243,-2.2259,-1.1134;3.6963,-.2447,-.6685;3.8532,-.0364,-1.7317;3.2468,.6483,-.1954;4.67,-.4454,-.2049;.6657,.7793,1.3115;.1891,1.951,-.7833; /usr/local/CompChem/Gaussian/g16/g16 Output=21_TMA_a.log chk=21_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 1 14 12 1 1 1 12 1 1 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 2 0 1 1 1 0 1 1 0 1 1 1 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 19 19 19 23 23 26 26 26 2 6 8 3 9 4 7 5 10 6 11 16 13 14 30 15 31 17 30 31 23 19 23 26 20 21 22 24 25 27 28 29 1.3753 1.3707 1.0913 1.4034 1.0893 1.4005 1.0893 1.3833 1.0879 1.3672 1.0879 1.5124 1.4686 1.1009 1.302 1.1023 1.3055 1.7125 1.4843 1.4812 1.1114 1.4587 1.3941 1.4554 1.1015 1.1027 1.0981 1.1033 1.1051 1.0947 1.106 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 30 19 19 23 18 18 18 20 20 21 17 17 17 18 18 24 18 18 18 27 27 28 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 30 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 30 30 15 31 31 17 30 31 30 31 31 23 26 26 20 21 22 21 22 22 18 24 25 24 25 25 27 28 29 28 29 29 16 16 122.0684 123.775 114.1556 120.1157 118.894 120.9888 117.6595 121.3492 120.9866 120.1052 121.1207 118.7732 121.8531 123.822 114.3227 118.1127 121.255 120.6237 124.5377 111.9149 123.5244 124.6566 112.1622 123.1242 103.7301 115.851 115.1437 101.4857 107.8238 111.2092 114.8174 114.2478 114.063 110.9199 109.4274 109.6113 109.0326 109.8449 107.948 115.4018 105.2533 102.7419 111.3375 111.3355 110.2953 109.7004 110.8911 109.8753 108.6582 108.5453 109.1241 102.3336 102.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 16 16 17 17 23 23 20 20 -1 -2 173.9034 estimate D2E/DX2|estimate D2E/DX2 184.4278 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 30 30 13 14 12 15 6 6 6 30 30 30 31 31 31 6 17 31 6 17 30 23 23 23 26 26 26 19 19 19 26 26 26 19 19 19 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 30 30 31 31 23 23 23 23 23 23 23 23 23 30 30 30 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 3 9 3 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 305 A 290 A 487 305 955.4550720561 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 32 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00201 0.00406 0.00735 0.00950 0.01069 0.01133 0.01196 0.01450 0.01602 0.01637 0.02065 0.02081 0.02140 0.02173 0.02185 0.02238 0.02247 0.02278 0.02320 0.02420 0.02918 0.03652 0.04894 0.05827 0.06517 0.07132 0.07179 0.07513 0.07726 0.08095 0.09873 0.12716 0.13001 0.14927 0.15636 0.15835 0.15983 0.15987 0.15996 0.16000 0.16001 0.16002 0.16062 0.16128 0.16267 0.16480 0.17188 0.18284 0.18614 0.21843 0.22020 0.22823 0.23325 0.24978 0.27576 0.29652 0.30643 0.31799 0.33060 0.33332 0.33421 0.33514 0.33539 0.33616 0.33690 0.33972 0.34037 0.34267 0.34506 0.34687 0.34886 0.34908 0.35064 0.35114 0.36183 0.37541 0.37943 0.42569 0.43221 0.45281 0.46690 0.48641 0.49726 0.51014 0.61532 0.64761 -4.56748306e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.60909 2.56491 2.06284 2.64061 2.06033 2.64062 2.06207 2.60908 2.06033 2.56492 2.06284 2.82040 2.79128 2.07666 2.47354 2.07666 2.47354 5.30135 2.72845 2.72845 2.10393 2.72964 2.72966 2.72859 2.10396 2.08283 2.08157 2.08157 2.08281 2.08072 2.10518 2.08072 2.11141 2.17302 1.99871 2.08604 2.07989 2.11725 2.07338 2.10490 2.10490 2.08604 2.11724 2.07989 2.11141 2.17304 1.99870 2.09808 2.09214 2.09213 2.17787 1.95072 2.15459 2.17787 1.95073 2.15458 1.43208 2.12949 2.12956 2.05724 1.20977 2.02336 1.97232 1.95364 1.95361 1.98096 1.91908 1.92015 1.88914 1.87480 1.87628 1.98094 1.87486 1.88911 1.92012 1.91908 1.87630 1.92279 1.97155 1.92280 1.88138 1.88106 1.88139 1.74998 1.74997 2.49823 2.71661 -0.00069 -3.13835 3.13105 -0.00662 -0.00211 3.09549 -3.13477 -0.03718 0.00342 -3.13757 3.14099 0.00001 -0.00342 -3.14100 3.13757 -0.00002 0.00069 -3.13112 3.13836 0.00655 0.00211 -3.09549 3.13483 0.03724 -1.03828 -3.09767 -0.00025 2.05946 0.00007 3.09750 0.00003 3.13986 -3.13985 -0.00001 0.00267 -3.13724 -0.00264 3.13722 -1.85367 2.13818 0.07000 0.21570 -2.07564 2.13937 2.21574 -0.07559 -2.14377 3.09530 1.37785 -0.00465 -3.09531 -1.94737 0.00464 -1.17501 0.94378 3.00705 1.04992 -3.11447 -1.05120 1.17538 -3.00664 -0.94337 -1.04957 1.05160 3.11487 3.06061 -1.11752 0.98756 -0.98766 1.11740 -3.06071 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00006 0.00001 0.00000 0.00004 -0.00011 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00014 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 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0.00003 0.00002 0.00001 0.00001 0.00011 0.00010 0.00010 -0.00011 -0.00009 -0.00009 -0.00019 -0.00017 -0.00017 0.00003 0.00003 0.00003 0.00013 0.00013 0.00013 2.60907 2.56493 2.06284 2.64062 2.06034 2.64062 2.06207 2.60907 2.06034 2.56493 2.06284 2.82038 2.79131 2.07666 2.47352 2.07666 2.47352 5.30091 2.72848 2.72847 2.10396 2.72964 2.72964 2.72859 2.10396 2.08283 2.08156 2.08157 2.08282 2.08072 2.10518 2.08072 2.11142 2.17302 1.99871 2.08605 2.07988 2.11725 2.07337 2.10491 2.10491 2.08605 2.11725 2.07988 2.11142 2.17303 1.99870 2.09806 2.09214 2.09215 2.17786 1.95072 2.15460 2.17786 1.95072 2.15460 1.43190 2.12954 2.12955 2.05734 1.20993 2.02332 1.97236 1.95366 1.95365 1.98096 1.91907 1.92014 1.88913 1.87482 1.87629 1.98096 1.87485 1.88910 1.92016 1.91906 1.87629 1.92279 1.97158 1.92279 1.88137 1.88106 1.88138 1.75000 1.75000 2.49837 2.71711 -0.00068 -3.13835 3.13109 -0.00658 -0.00213 3.09550 -3.13483 -0.03719 0.00342 -3.13756 3.14100 0.00002 -0.00342 -3.14101 3.13757 -0.00002 0.00068 -3.13110 3.13835 0.00657 0.00213 -3.09550 3.13483 0.03720 -1.03827 -3.09767 -0.00019 2.05951 0.00011 3.09760 0.00001 3.13992 -3.13991 -0.00001 0.00268 -3.13727 -0.00267 3.13726 -1.85359 2.13855 0.07011 0.21580 -2.07525 2.13949 2.21583 -0.07522 -2.14366 3.09533 1.37802 -0.00468 -3.09534 -1.94752 0.00467 -1.17499 0.94379 3.00706 1.05003 -3.11437 -1.05110 1.17527 -3.00673 -0.94346 -1.04976 1.05143 3.11470 3.06064 -1.11748 0.98759 -0.98753 1.11753 -3.06058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000892 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.249274e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 19 19 19 23 23 26 26 26 2 6 8 3 9 4 7 5 10 6 11 16 13 14 30 15 31 17 30 31 23 19 23 26 20 21 22 24 25 27 28 29 1.3807 1.3573 1.0916 1.3974 1.0903 1.3974 1.0912 1.3807 1.0903 1.3573 1.0916 1.4925 1.4771 1.0989 1.3089 1.0989 1.3089 2.8054 1.4438 1.4438 1.1134 1.4445 1.4445 1.4439 1.1134 1.1022 1.1015 1.1015 1.1022 1.1011 1.114 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 30 19 19 23 18 18 18 20 20 21 17 17 17 18 18 24 18 18 18 27 27 28 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 30 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 30 30 15 31 31 17 30 31 30 31 31 23 26 26 20 21 22 21 22 22 18 24 25 24 25 25 27 28 29 28 29 29 16 16 120.9751 124.5049 114.5178 119.5212 119.1689 121.3095 118.796 120.6021 120.6019 119.5214 121.3092 119.1691 120.9748 124.5059 114.5172 120.2112 119.8707 119.8701 124.783 111.7681 123.4488 124.7826 111.7688 123.4486 82.0524 122.011 122.0145 117.8712 69.315 115.9298 113.0055 111.9356 111.9339 113.5006 109.9551 110.0168 108.2395 107.4184 107.5031 113.4997 107.4218 108.2381 110.015 109.9551 107.5038 110.1676 112.9617 110.1683 107.7951 107.7768 107.7955 100.2665 100.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 16 17 23 20 -1 143.1382 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 30 30 13 14 12 15 6 6 6 30 30 30 31 31 31 6 17 31 6 17 30 23 23 23 26 26 26 19 19 19 26 26 26 19 19 19 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 30 30 31 31 23 23 23 23 23 23 23 23 23 30 30 30 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 30 31 17 30 31 15 31 15 31 16 16 16 16 18 24 25 18 24 25 18 24 25 12 12 12 13 13 13 20 21 22 20 21 22 17 24 25 17 24 25 27 28 29 27 28 -0.0396 -179.8143 179.3957 -0.3791 -0.1206 177.3583 -179.6091 -2.1302 0.1958 -179.7694 179.9656 0.0004 -0.1958 -179.9661 179.7694 -0.0009 0.0395 -179.3997 179.8148 0.3755 0.1206 -177.3583 179.6128 2.1338 -59.4891 -177.4836 -0.014 117.9985 0.004 177.4735 0.0016 179.901 -179.9002 -0.0008 0.1527 -179.7507 -0.1515 179.7494 -106.2077 122.5086 4.0106 12.3585 -118.9253 122.5768 126.9525 -4.3312 -122.8291 177.3477 78.9449 -0.2666 -177.3481 -111.5762 0.2661 -67.3231 54.0746 172.2915 60.1561 -178.4462 -60.2293 67.3443 -172.2677 -54.051 -60.1358 60.2521 178.4689 175.3599 -64.0291 56.5829 -56.5887 64.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0223922007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94479999999993 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-2.3055,.4913,-.9921;-3.5777,-.0298,-1.0308;-4.0061,-.9167,-.0311;-3.104,-1.2246,.995;-1.8341,-.676,.9902;-1.4105,.1542,-.0101;-5.0087,-1.3423,-.0427;-1.9195,1.2044,-1.7224;-4.2422,.2638,-1.8425;-3.3842,-1.8893,1.8093;-1.0954,-.8522,1.7692;1.2789,1.926,1.2464;.9937,2.6295,-.0108;1.9101,2.3248,2.0555;1.3696,3.6336,-.2664;-.0001,.7002,-.0127;.9108,-.5307,-.7794;2.8286,-1.4036,-.5185;2.7336,-1.9081,.8469;2.1738,-1.2079,1.4868;2.2176,-2.8826,.8427;3.7418,-2.0608,1.2543;1.6104,-1.292,-1.1871;1.757,-1.0145,-2.2449;1.0243,-2.2259,-1.1134;3.6962,-.2447,-.6685;3.8532,-.0364,-1.7317;3.2468,.6483,-.1954;4.67,-.4454,-.2049;.6657,.7793,1.3115;.1891,1.951,-.7832; 0.000000 1.375319 0.000000 2.407893 1.403411 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AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-1.8612,.2905,-.8026;-2.7823,-.7087,-1.0466;-3.0877,-1.6252,-.0369;-2.4505,-1.5006,1.2004;-1.5366,-.4843,1.3958;-1.2484,.3962,.4038;-3.8102,-2.424,-.2118;-1.5556,1.0417,-1.5333;-3.2547,-.768,-2.0274;-2.6575,-2.1932,2.0166;-.9861,-.3175,2.3235;1.3152,2.5552,1.5768;1.1116,3.0414,.197;2.0538,2.9613,2.282;1.6773,3.8602,-.269;-.2134,1.4491,.6221;1.0445,.1011,-1.4923;2.2068,-1.5647,-.7974;1.6273,-1.7485,.5129;1.4187,-.7925,1.0442;.6828,-2.3107,.431;2.3089,-2.3366,1.1476;1.2949,-.9556,-1.7376;1.7335,-.9646,-2.748;.3563,-1.532,-1.7785;3.467,-.8625,-.7361;3.922,-.8112,-1.7374;3.3659,.1792,-.3543;4.1674,-1.3965,-.0754;.5053,1.5692,1.8686;.1678,2.375,-.4182; 0.000000 1.380669 0.000000 2.400026 1.397351 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2.094747 1.102184 1.795147 0.000000 5.300438 5.777999 5.570681 4.832588 4.275566 4.547032 6.268865 5.790903 6.595062 5.043921 4.039427 5.010120 5.591078 5.423956 6.387943 4.579263 3.809188 2.095009 1.101518 1.785261 1.777198 0.000000 3.519689 4.142770 4.748452 4.791382 4.249423 3.589076 5.526865 3.486646 4.562692 5.589932 4.701432 4.828253 4.444432 5.663521 5.049280 3.691319 1.113350 1.444472 2.409118 2.789358 2.629380 3.355512 0.000000 4.275746 4.832534 5.570484 5.777855 5.300484 4.547251 6.268559 4.039723 5.043827 6.594848 5.791027 5.591822 5.010836 6.388769 5.424703 4.579726 1.785291 2.094998 3.355476 3.809155 3.608573 4.169990 1.101521 0.000000 3.031706 3.326382 3.860447 4.093111 3.841465 3.324981 4.539838 3.215506 3.699338 4.891153 4.483767 5.374296 5.038779 6.289567 5.753187 3.869666 1.795114 2.094753 2.629207 3.105376 2.365340 3.608598 1.102178 1.777205 0.000000 5.451904 6.258907 6.635819 6.258911 5.451913 5.011786 7.461245 5.430274 6.845234 6.845250 5.430335 4.654030 4.653899 5.072169 5.071925 4.553331 2.714511 1.443910 2.393661 2.714709 3.348297 2.657508 2.393645 2.657641 3.348287 0.000000 5.960998 6.740654 7.258820 7.050933 6.302393 5.725003 8.044621 5.786159 7.182718 7.700199 6.389466 5.395563 5.146170 5.820428 5.386696 5.270440 3.028602 2.096064 3.347915 3.742234 4.176502 3.640357 2.631090 2.415459 3.638072 1.101070 0.000000 5.247515 6.250497 6.708617 6.250577 5.247613 4.681187 7.635011 5.133787 6.894141 6.894281 5.133999 3.685100 3.684873 4.051135 4.050729 3.921386 2.586534 2.140311 2.736961 2.586818 3.743724 3.114807 2.736882 3.114959 3.743564 1.114014 1.789725 0.000000 6.302341 7.050935 7.258831 6.740626 5.960918 5.724908 8.044661 6.389359 7.700218 7.182706 5.786092 5.146011 5.395183 5.386619 5.819922 5.270273 3.742065 2.096074 2.631083 3.028832 3.637977 2.415281 3.347917 3.640470 4.176526 1.101071 1.779045 1.789731 0.000000 3.790869 4.949263 5.171491 4.313531 2.934205 2.568412 6.236726 4.012286 5.897349 4.917396 2.447653 1.308943 2.308490 2.122888 3.345394 1.443835 3.706983 4.452373 3.755502 2.663065 4.141518 4.362144 4.472474 5.407568 4.789669 4.633465 5.508508 3.880285 5.097693 0.000000 2.934286 4.313615 5.171551 4.949297 3.790893 2.568453 6.236789 2.447764 4.917486 5.897376 4.012270 2.308499 1.308942 3.345403 2.122886 1.443832 2.663299 4.452234 4.472151 3.706335 4.789825 5.406956 3.755610 4.362667 4.141346 4.633232 5.097692 3.879914 5.508111 2.447943 0.000000 C10H16BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94479999999993 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-1.7031,.3979,-1.1767;-2.8752,-.3314,-1.2027;-3.4781,-.7089,0;-2.8752,-.3313,1.2027;-1.7031,.3979,1.1767;-1.1281,.7542,0;-4.4026,-1.2885,.0001;-1.1596,.7267,-2.0645;-3.31,-.6043,-2.1646;-3.3099,-.6042,2.1646;-1.1595,.7269,2.0644;1.9288,2.4034,.7385;1.9289,2.4033,-.7386;2.7315,2.8159,1.3654;2.7317,2.8157,-1.3655;.1697,1.4914,-.0001;1.0297,-.808,-1.3578;1.6076,-2.367,.0001;.9558,-1.9079,1.2046;1.0294,-.8075,1.3575;-.1114,-2.1825,1.1829;1.4051,-2.3939,2.0852;.9557,-1.9082,-1.2045;1.4047,-2.3948,-2.0848;-.1116,-2.1825,-1.1824;3.0186,-2.0606,0;3.5013,-2.4945,-.8895;3.2256,-.966,-.0002;3.5013,-2.4941,.8896;.8485,1.846,1.2239;.8486,1.8458,-1.224; 0.6768811 0.5026967 0.3718870 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 0.7766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C N H H H H H C C H H B H N C H H H C H H C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 0.03434 -0.02753 0.04235 -0.02835 0.03586 -0.05583 -0.00345 -0.00269 0.00122 0.00126 -0.00280 0.02069 0.02553 -0.00280 -0.00306 0.09772 -0.00339 0.00843 -0.00112 0.00066 0.00014 0.00017 0.06267 -0.00035 -0.00031 0.00252 0.00006 0.00047 0.00001 -0.00749 -0.00960 38.60397 -30.94732 47.61448 -31.86899 40.30807 -18.03824 -15.42984 -12.02283 5.45325 5.61365 -12.51984 23.26306 28.70399 -12.53508 -13.66318 140.17225 -15.13286 2.72442 -1.25564 2.96645 0.61901 0.74040 70.45489 -1.55264 -1.39819 2.82793 0.28392 2.07850 0.03146 -2.41863 -3.10328 13.77486 -11.04277 16.99003 -11.37165 14.38292 -6.43649 -5.50575 -4.29005 1.94586 2.00309 -4.46739 8.30084 10.24230 -4.47283 -4.87536 50.01695 -5.39978 0.97214 -0.44804 1.05850 0.22088 0.26419 25.14006 -0.55402 -0.49891 1.00907 0.10131 0.74166 0.01123 -0.86303 -1.10733 12.87690 -10.32291 15.88248 -10.63035 13.44532 -6.01691 -5.14684 -4.01039 1.81901 1.87251 -4.17617 7.75972 9.57462 -4.18125 -4.55755 46.75643 -5.04778 0.90877 -0.41884 0.98950 0.20648 0.24697 23.50122 -0.51790 -0.46639 0.94329 0.09471 0.69331 0.01050 -0.80677 -1.03514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.068099 0.033417 -0.076497 0.036647 -0.068457 0.039202 0.014214 -0.004771 0.002377 0.004726 0.001525 0.090681 0.104550 0.002844 -0.003792 -0.014790 0.001300 0.007460 -0.000087 -0.000313 -0.000603 0.000381 -0.003260 -0.004911 -0.001792 0.003715 0.001653 0.003330 0.002250 0.068717 0.066744 0.074091 -0.032506 0.088497 -0.038914 0.076953 -0.047846 -0.002241 0.001892 -0.000319 -0.002822 -0.004378 -0.052538 -0.054221 -0.010518 0.013361 0.032090 0.014238 0.009485 -0.000777 0.000605 0.001370 -0.000098 0.031475 -0.002869 0.008146 -0.001482 -0.000814 0.000268 -0.000689 -0.037088 -0.035386 -0.005992 -0.000911 -0.011999 0.002267 -0.008495 0.008644 -0.011972 0.002879 -0.002059 -0.001904 0.002854 -0.038143 -0.050329 0.007673 -0.009570 -0.017300 -0.015538 -0.016946 0.000863 -0.000292 -0.000767 -0.000283 -0.028215 0.007779 -0.006354 -0.002233 -0.000839 -0.003598 -0.001561 -0.031629 -0.031359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.067620 0.036975 -0.090802 0.036005 -0.073951 0.020987 0.008102 0.002711 0.003697 0.001418 -0.004516 -0.080662 -0.088368 0.000321 0.004350 -0.094776 -0.038021 -0.037220 -0.002166 -0.002424 -0.001287 -0.001376 -0.070272 -0.002431 0.002891 -0.000388 -0.000014 -0.002091 -0.000472 -0.016098 -0.004246 -0.052603 0.021748 -0.069009 0.028183 -0.051499 0.017348 -0.002501 -0.005224 -0.001774 0.002764 0.008094 -0.087268 -0.102568 0.009235 -0.006981 -0.074869 -0.023375 -0.021152 -0.000221 0.001799 0.000317 0.001030 -0.042269 -0.004861 -0.002441 -0.001633 -0.001941 -0.001349 -0.000021 -0.040839 0.001482 0.124202 -0.058926 0.156954 -0.057263 0.130568 -0.069693 0.007465 -0.006499 -0.001601 0.000299 -0.001443 0.043092 0.041224 0.007114 -0.007343 0.098327 0.028491 0.021163 -0.000878 -0.001617 -0.001278 -0.000693 0.052424 0.000012 0.002688 0.000424 0.000226 0.002123 0.000411 -0.002905 -0.011384 0.6571 -0.2529 0.7101 0.6862 0.5906 -0.4246 -0.312 0.7663 0.5617 -0.0989 -0.0938 0.1927 -13.273 -12.581 25.854 -4.736 -4.489 9.225 -4.427 -4.197 8.624 1 C 13 -0.3215 0.7587 0.5665 0.5429 -0.3425 0.7668 0.7758 0.5541 -0.3018 -0.0922 0.0408 0.0514 -12.368 5.476 6.892 -4.413 1.954 2.459 -4.126 1.827 2.299 2 C 13 0.1949 -0.5225 0.8301 0.9216 0.3871 0.0272 -0.3355 0.7597 0.557 -0.127 -0.1167 0.2437 -17.041 -15.656 32.697 -6.081 -5.586 11.667 -5.684 -5.222 10.907 3 C 13 -0.3278 0.7696 0.548 -0.1947 -0.6226 0.7579 0.9245 0.1417 0.3539 -0.095 0.0421 0.053 -12.751 5.644 7.106 -4.55 2.014 2.536 -4.253 1.883 2.37 4 C 13 -0.2854 -0.6355 0.7174 0.9047 0.0685 0.4206 -0.3164 0.7691 0.5553 -0.1037 -0.098 0.2017 -13.911 -13.151 27.061 -4.964 -4.692 9.656 -4.64 -4.387 9.027 5 C 13 -0.191 0.8122 0.5512 0.9579 0.2769 -0.076 0.2143 -0.5134 0.8309 -0.1001 0.0439 0.0562 -3.86 1.693 2.167 -1.377 0.604 0.773 -1.287 0.565 0.723 6 N 14 0.2 -0.5206 0.8301 -0.3297 0.762 0.5573 0.9227 0.3851 0.0192 -0.0173 -3.0E-4 0.0175 -9.207 -0.153 9.36 -3.285 -0.055 3.34 -3.071 -0.051 3.122 7 H 1 0.8641 0.0932 0.4947 -0.3694 0.785 0.4973 -0.342 -0.6124 0.7127 -0.0075 -0.0035 0.011 -3.986 -1.867 5.853 -1.422 -0.666 2.088 -1.329 -0.623 1.952 8 H 1 -0.3015 0.7388 0.6027 0.5518 -0.3803 0.7422 0.7776 0.5564 -0.293 -0.0031 -0.0026 0.0057 -1.672 -1.365 3.036 -0.596 -0.487 1.083 -0.558 -0.455 1.013 9 H 1 -0.3161 0.8132 0.4886 -0.1917 -0.5592 0.8066 0.9291 0.1613 0.3326 -0.0032 -0.0028 0.006 -1.704 -1.477 3.181 -0.608 -0.527 1.135 -0.568 -0.493 1.061 10 H 1 0.6468 0.6515 -0.3964 -0.3454 0.7137 0.6094 0.6799 -0.2572 0.6867 -0.008 -0.0034 0.0114 -4.26 -1.827 6.087 -1.52 -0.652 2.172 -1.421 -0.609 2.03 11 H 1 0.2198 0.9001 -0.3763 0.5201 0.2182 0.8258 0.8253 -0.3772 -0.4202 -0.0902 -0.0817 0.172 -12.111 -10.966 23.077 -4.321 -3.913 8.234 -4.04 -3.658 7.698 12 C 13 0.5084 0.2226 0.8319 0.2124 0.9037 -0.3717 0.8345 -0.3657 -0.4121 -0.102 -0.0919 0.1939 -13.685 -12.338 26.023 -4.883 -4.403 9.286 -4.565 -4.116 8.68 13 C 13 0.2021 0.8986 -0.3895 0.803 -0.3797 -0.4594 0.5607 0.22 0.7983 -0.0135 -0.0026 0.0161 -7.218 -1.382 8.601 -2.576 -0.493 3.069 -2.408 -0.461 2.869 14 H 1 0.4871 0.1492 0.8605 0.8235 -0.4067 -0.3956 0.291 0.9013 -0.321 -0.0148 -0.0026 0.0174 -7.893 -1.38 9.273 -2.817 -0.492 3.309 -2.633 -0.46 3.093 15 H 1 0.1014 -0.5631 0.8202 0.847 0.4813 0.2257 -0.5218 0.6718 0.5257 -0.0941 -0.0886 0.1827 -16.105 -15.169 31.273 -5.747 -5.413 11.159 -5.372 -5.06 10.432 16 B 11 0.0924 -0.46 0.8831 0.8073 0.5538 0.204 -0.5829 0.6941 0.4225 -0.0328 -0.0307 0.0635 -17.513 -16.375 33.888 -6.249 -5.843 12.092 -5.842 -5.462 11.304 17 H 1 0.647 0.2235 0.729 0.4009 0.7135 -0.5746 -0.6486 0.664 0.3721 -0.0292 -0.0285 0.0577 -1.127 -1.098 2.225 -0.402 -0.392 0.794 -0.376 -0.366 0.742 18 N 14 0.6188 0.7547 0.2179 -0.4403 0.1036 0.8918 0.6505 -0.6478 0.3964 -0.0028 9.0E-4 0.0019 -0.377 0.117 0.26 -0.134 0.042 0.093 -0.126 0.039 0.087 19 C 13 0.8167 0.4774 -0.3241 -0.0233 0.5884 0.8082 -0.5766 0.6526 -0.4917 -0.0024 -0.0015 0.004 -1.304 -0.811 2.115 -0.465 -0.29 0.755 -0.435 -0.271 0.706 20 H 1 0.5048 0.5273 0.6834 0.7717 0.079 -0.631 -0.3868 0.846 -0.367 -0.0015 -0.001 0.0025 -0.81 -0.53 1.341 -0.289 -0.189 0.478 -0.27 -0.177 0.447 21 H 1 0.7051 0.6558 -0.2696 -0.1448 0.5054 0.8507 0.6942 -0.5608 0.4513 -0.0013 -9.0E-4 0.0022 -0.69 -0.464 1.154 -0.246 -0.166 0.412 -0.23 -0.155 0.385 22 H 1 0.6143 0.0199 0.7888 0.5544 0.7005 -0.4494 -0.5615 0.7134 0.4193 -0.0598 -0.0578 0.1176 -8.026 -7.753 15.78 -2.864 -2.767 5.631 -2.677 -2.586 5.263 23 C 13 0.8592 0.4346 0.27 -0.3916 0.8982 -0.1996 -0.3293 0.0657 0.9419 -0.0077 -0.0018 0.0095 -4.091 -0.967 5.058 -1.46 -0.345 1.805 -1.365 -0.322 1.687 24 H 1 0.4306 -0.2197 0.8754 0.8741 -0.1402 -0.4651 0.225 0.9654 0.1316 -0.0082 -0.001 0.0092 -4.391 -0.51 4.901 -1.567 -0.182 1.749 -1.465 -0.17 1.635 25 H 1 0.2236 -0.2496 0.9422 0.1427 0.9646 0.2217 0.9642 -0.0849 -0.2514 -0.0027 -0.0014 0.0042 -0.367 -0.193 0.56 -0.131 -0.069 0.2 -0.122 -0.065 0.187 26 C 13 0.4687 -0.1694 0.867 0.1112 0.9849 0.1324 0.8764 -0.0343 -0.4804 -0.0019 -8.0E-4 0.0027 -1.031 -0.419 1.45 -0.368 -0.149 0.517 -0.344 -0.14 0.484 27 H 1 0.0567 -0.3813 0.9227 0.5459 0.7856 0.2911 0.8359 -0.4872 -0.2527 -0.0046 -4.0E-4 0.005 -2.432 -0.212 2.644 -0.868 -0.076 0.944 -0.811 -0.071 0.882 28 H 1 -0.0405 -0.3828 0.9229 0.1538 0.9103 0.3843 0.9873 -0.1575 -0.022 -0.0017 -6.0E-4 0.0023 -0.923 -0.318 1.241 -0.33 -0.113 0.443 -0.308 -0.106 0.414 29 H 1 0.3353 0.5369 0.7742 -0.0851 0.8357 -0.5426 0.9382 -0.1161 -0.3259 -0.0513 -0.0336 0.0849 -1.98 -1.294 3.274 -0.706 -0.462 1.168 -0.66 -0.432 1.092 30 N 14 -1.44857345e+00 -7.46237534e-01 6.39454865e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 1 7 6 1 1 1 6 1 1 6 1 1 1 7 7 0.009857871 0.000779007 -0.000767087 -0.003585803 -0.003018239 0.003434697 0.005664871 0.002223455 0.000207498 0.001196182 0.003010337 -0.002609090 0.000921991 -0.000655706 -0.003663946 -0.000215997 -0.008297489 -0.004189749 -0.000899422 -0.000161231 -0.000318290 0.000011189 -0.000460212 -0.000159071 -0.000369163 0.000668839 -0.000752978 -0.000347061 -0.000986238 0.001713532 0.001226343 -0.001028824 0.001581360 -0.001972907 -0.008061627 0.002675392 -0.005885418 -0.001841346 -0.010706685 -0.001322979 -0.000576832 -0.000246243 -0.000878115 -0.001658149 0.000607484 -0.027247726 0.041205852 0.025521186 -0.003307786 0.010526275 0.003654022 0.024395509 -0.003118056 0.011551165 -0.001275703 0.003253064 -0.010655918 -0.000960488 0.000444725 0.005680593 0.000187140 0.000728780 0.000222956 0.000876857 0.000016143 0.000995515 -0.009739384 -0.016799080 -0.017906203 -0.001754447 -0.001842410 0.000885643 0.002718407 -0.000507189 -0.003641143 -0.010230309 -0.006918247 0.005911870 0.000715155 0.001230340 -0.003639598 0.003309781 0.003802072 -0.000107752 0.001704071 0.000199021 0.000659814 0.006616835 -0.005235279 -0.004826675 0.010590506 -0.006921758 -0.001112298 0.041205852 0.007947152 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7770 0.7767 0.7760 0.7755 0.7741 0.7731 0.7715 0.7710 0.7714 0.7719 0.7723 0.7729 0.7732 0.7740 0.7743 0.7746 0.7744 0.7738 0.7732 0.7730 0.7730 0.7730 0.7730 0.7730 0.7729 0.7728 0.7728 0.7728 0.7729 0.7729 open 1 1 1 -633.878235931785 -633.878238049953 -0.000002118168 -633.878238181577 -0.000000131624 -633.878238184609 -0.000000003032 -633.878238186655 -0.000000002046 -633.878238186785 -0.000000000130 -633.878238186819 -0.000000000034 -633.878238186844 -0.000000000025 -633.878238186852 -0.000000000008 -633.878238186859 -0.000000000007 -633.878238186853 0.000000000006 -633.878238187 11 0.7729 6.269918920180e+02 -3.396228362897e+03 1.171796020795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 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. 0.7729 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C N H H H H H C C H H B H N C H H H C H H C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 0.02959 -0.02259 0.03242 -0.02259 0.02958 -0.05320 -0.00263 -0.00229 0.00105 0.00105 -0.00229 0.03372 0.03372 -0.00418 -0.00419 0.04477 0.00003 0.00224 0.00154 0.00003 0.00004 0.00011 0.00153 0.00011 0.00004 0.00076 -0.00000 0.00003 -0.00000 -0.02027 -0.02027 33.25971 -25.39279 36.44614 -25.39253 33.25843 -17.18841 -11.74120 -10.23268 4.69258 4.69253 -10.23240 37.90308 37.90488 -18.70638 -18.70678 64.21262 0.11640 0.72307 1.72929 0.11428 0.19223 0.48441 1.72554 0.48452 0.19220 0.85853 -0.02230 0.13125 -0.02231 -6.54827 -6.54819 11.86789 -9.06078 13.00489 -9.06069 11.86743 -6.13325 -4.18955 -3.65127 1.67443 1.67441 -3.65117 13.52476 13.52540 -6.67490 -6.67505 22.91266 0.04154 0.25801 0.61705 0.04078 0.06859 0.17285 0.61572 0.17289 0.06858 0.30635 -0.00796 0.04683 -0.00796 -2.33659 -2.33656 11.09425 -8.47012 12.15712 -8.47004 11.09382 -5.73344 -3.91644 -3.41325 1.56528 1.56526 -3.41316 12.64311 12.64371 -6.23978 -6.23991 21.41902 0.03883 0.24119 0.57683 0.03812 0.06412 0.16158 0.57558 0.16162 0.06411 0.28638 -0.00744 0.04378 -0.00744 -2.18427 -2.18424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.012071 0.008400 -0.010503 0.008399 -0.012060 0.012714 0.009631 -0.001686 0.002183 0.002183 -0.001686 -0.055032 -0.055032 0.002072 0.002078 -0.032454 -0.002799 -0.001808 -0.002955 -0.002802 -0.000651 -0.000805 -0.002951 -0.000805 -0.000651 -0.000018 -0.000067 0.000050 -0.000067 -0.008848 -0.008846 0.095364 -0.044542 0.107323 -0.044540 0.095350 -0.082451 0.003469 -0.003146 -0.000793 -0.000793 -0.003145 0.191860 0.191866 -0.002065 -0.002069 0.139092 0.005060 0.004519 0.006877 0.005064 0.002511 0.001193 0.006869 0.001194 0.002511 0.001726 0.000943 0.002521 0.000943 0.022381 0.022376 -0.083293 0.036141 -0.096820 0.036141 -0.083290 0.069737 -0.013100 0.004832 -0.001390 -0.001391 0.004831 -0.136828 -0.136833 -0.000007 -0.000009 -0.106638 -0.002260 -0.002711 -0.003922 -0.002262 -0.001860 -0.000389 -0.003918 -0.000389 -0.001860 -0.001708 -0.000876 -0.002571 -0.000876 -0.013533 -0.013530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.108102 0.054409 -0.122655 0.054409 -0.108103 0.084722 0.006269 0.000952 0.002935 0.002935 0.000953 -0.168252 -0.168258 0.003021 0.003018 -0.130142 -0.001328 0.000461 0.000590 -0.001329 -0.000148 -0.000566 0.000590 -0.000566 -0.000149 -0.001586 -0.001050 -0.002536 -0.001050 -0.013559 -0.013555 0.000092 -0.002331 0.000003 0.002327 -0.000083 -0.000003 -0.000000 -0.004745 -0.002028 0.002028 0.004744 0.005984 -0.005943 0.019939 -0.019939 0.000017 -0.001003 -0.000000 0.000404 0.001003 0.000081 0.000610 -0.000404 -0.000609 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1.80253 1.82031 1.82066 1.84753 1.85001 1.86699 1.89367 1.90395 1.91531 1.92929 1.94500 1.95579 1.96935 1.97264 1.97992 1.98171 1.98506 1.99583 1.99718 2.01996 2.02418 2.02504 2.03196 2.06437 2.06945 2.09587 2.10005 2.11107 2.11271 2.11838 2.14062 2.15266 2.19374 2.21284 2.26669 2.29445 2.29498 2.32340 2.34404 2.35870 2.36340 2.38290 2.38985 2.39307 2.39485 2.40261 2.45680 2.45999 2.47109 2.47514 2.52978 2.53633 2.53743 2.55870 2.63486 2.64855 2.68678 2.68837 2.70169 2.72598 2.74004 2.74517 2.76366 2.76594 2.76629 2.80599 2.81572 2.81820 2.83476 2.84510 2.86621 2.88668 2.93592 2.95306 2.97347 2.97400 2.99477 2.99643 3.01011 3.01396 3.03661 3.07067 3.09645 3.19573 3.20304 3.24009 3.24472 3.26570 3.27257 3.27402 3.32910 3.41796 3.52796 3.72899 2-A. -1.88530654e+00 -7.74530325e-01 8.32641537e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7920 -1.9687 0.0000 5.1806 -72.3535 -99.7189 -89.4130 5.0977 0.0005 0.0006 14.8083 -12.5571 -2.2512 5.0977 0.0005 0.0006 -29.5309 7.7996 0.0034 1.1750 -12.3919 0.0019 -18.3713 -20.0450 -0.0055 0.0011 -2093.0890 -1680.8063 -640.5187 92.6197 -0.0004 43.6913 0.0117 0.0073 0.0013 -603.0065 -438.8690 -384.5094 0.0017 -0.0045 -7.5215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -633.8782382 0.772877 0. 0.750401 4.672E-9 3.893E-6 7.293172,-4.575701,-2.717471,8.4447196,1.6525361,-2.2693634 C01 [X(C10H16B1N4)] -1.5843416 -1.2646337 -0.2117571 -0.000002895 -0.000005817 -0.000005877 0.000003534 0.000003280 0.000000979 -0.000000891 -0.000001503 0.000002974 0.000000448 0.000001756 -0.000003258 -0.000005614 -0.000001162 -0.000001006 0.000005252 -0.000000570 -0.000000880 0.000000348 -0.000000431 -0.000000187 -0.000001764 0.000000351 0.000001038 -0.000000264 0.000000174 -0.000000594 0.000000126 -0.000000333 0.000001027 0.000000535 -0.000001102 0.000000432 -0.000005617 -0.000006639 0.000005714 -0.000000463 -0.000001474 -0.000009834 0.000000475 0.000001754 -0.000000204 -0.000000434 0.000001348 0.000001383 -0.000007453 -0.000009128 0.000002462 -0.000005906 0.000006792 0.000002668 -0.000007648 -0.000000297 0.000000241 0.000002818 0.000002310 0.000007202 -0.000003480 -0.000001752 -0.000000652 -0.000000037 0.000001142 -0.000000546 0.000001037 -0.000000822 -0.000002165 0.000009359 -0.000006778 -0.000004297 -0.000001827 0.000003231 0.000001053 0.000000161 -0.000003797 -0.000000997 0.000000075 -0.000002457 -0.000000922 0.000000327 0.000000933 -0.000001603 0.000001216 0.000001080 0.000000804 -0.000000405 -0.000000422 0.000000512 0.000011364 0.000011589 -0.000000170 0.000007623 0.000008743 0.000004703 186.94479999999993 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-1.8612,.2905,-.8026;-2.7823,-.7087,-1.0466;-3.0877,-1.6252,-.0369;-2.4505,-1.5006,1.2004;-1.5366,-.4843,1.3958;-1.2484,.3962,.4038;-3.8102,-2.424,-.2118;-1.5556,1.0417,-1.5333;-3.2547,-.768,-2.0274;-2.6575,-2.1932,2.0166;-.9861,-.3175,2.3235;1.3152,2.5552,1.5768;1.1116,3.0414,.197;2.0538,2.9613,2.282;1.6773,3.8602,-.269;-.2134,1.4491,.6221;1.0445,.1011,-1.4923;2.2068,-1.5647,-.7974;1.6273,-1.7485,.5129;1.4187,-.7925,1.0442;.6828,-2.3107,.431;2.3089,-2.3366,1.1476;1.2949,-.9556,-1.7376;1.7335,-.9646,-2.748;.3563,-1.532,-1.7785;3.467,-.8625,-.7361;3.922,-.8112,-1.7374;3.3659,.1792,-.3543;4.1674,-1.3965,-.0754;.5053,1.5692,1.8686;.1678,2.375,-.4182; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 87 C1[X(C10H16BN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94479999999993 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-1.8612,.2905,-.8026;-2.7823,-.7087,-1.0466;-3.0877,-1.6252,-.0369;-2.4505,-1.5006,1.2004;-1.5366,-.4843,1.3958;-1.2484,.3962,.4038;-3.8102,-2.424,-.2118;-1.5556,1.0417,-1.5333;-3.2547,-.768,-2.0274;-2.6575,-2.1932,2.0166;-.9861,-.3175,2.3235;1.3152,2.5552,1.5768;1.1116,3.0414,.197;2.0538,2.9613,2.282;1.6773,3.8602,-.269;-.2134,1.4491,.6221;1.0445,.1011,-1.4923;2.2068,-1.5647,-.7974;1.6273,-1.7485,.5129;1.4187,-.7925,1.0442;.6828,-2.3107,.431;2.3089,-2.3366,1.1476;1.2949,-.9556,-1.7376;1.7335,-.9646,-2.748;.3563,-1.532,-1.7785;3.467,-.8625,-.7361;3.922,-.8112,-1.7374;3.3659,.1792,-.3543;4.1674,-1.3965,-.0754;.5053,1.5692,1.8686;.1678,2.375,-.4182; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 1 14 12 1 1 1 12 1 1 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 2 0 1 1 1 0 1 1 0 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_TMA_a.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 19 19 19 23 23 26 26 26 2 6 8 3 9 4 7 5 10 6 11 16 13 14 30 15 31 17 30 31 23 19 23 26 20 21 22 24 25 27 28 29 1.3807 1.3573 1.0916 1.3974 1.0903 1.3974 1.0912 1.3807 1.0903 1.3573 1.0916 1.4925 1.4771 1.0989 1.3089 1.0989 1.3089 2.8054 1.4438 1.4438 1.1134 1.4445 1.4445 1.4439 1.1134 1.1022 1.1015 1.1015 1.1022 1.1011 1.114 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 30 19 19 23 18 18 18 20 20 21 17 17 17 18 18 24 18 18 18 27 27 28 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 30 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 30 30 15 31 31 17 30 31 30 31 31 23 26 26 20 21 22 21 22 22 18 24 25 24 25 25 27 28 29 28 29 29 16 16 120.9751 124.5049 114.5178 119.5212 119.1689 121.3095 118.796 120.6021 120.6019 119.5214 121.3092 119.1691 120.9748 124.5059 114.5172 120.2112 119.8707 119.8701 124.783 111.7681 123.4488 124.7826 111.7688 123.4486 82.0524 122.011 122.0145 117.8712 69.315 115.9298 113.0055 111.9356 111.9339 113.5006 109.9551 110.0168 108.2395 107.4184 107.5031 113.4997 107.4218 108.2381 110.015 109.9551 107.5038 110.1676 112.9617 110.1683 107.7951 107.7768 107.7955 100.2665 100.2662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A54 A55 16 16 17 17 23 23 20 20 -1 -2 143.1382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 155.6504 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 30 30 13 14 12 15 6 6 6 30 30 30 31 31 31 6 17 31 6 17 30 23 23 23 26 26 26 19 19 19 26 26 26 19 19 19 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 30 30 31 31 23 23 23 23 23 23 23 23 23 30 30 30 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 30 31 17 30 31 15 31 15 31 16 16 16 16 18 24 25 18 24 25 18 24 25 12 12 12 13 13 13 20 21 22 20 21 22 17 24 25 17 24 25 27 28 29 27 28 29 -0.0396 -179.8143 179.3957 -0.3791 -0.1206 177.3583 -179.6091 -2.1302 0.1958 -179.7694 179.9656 0.0004 -0.1958 -179.9661 179.7694 -0.0009 0.0395 -179.3997 179.8148 0.3755 0.1206 -177.3583 179.6128 2.1338 -59.4891 -177.4836 -0.014 117.9985 0.004 177.4735 0.0016 179.901 -179.9002 -0.0008 0.1527 -179.7507 -0.1515 179.7494 -106.2077 122.5086 4.0106 12.3585 -118.9253 122.5768 126.9525 -4.3312 -122.8291 177.3477 78.9449 -0.2666 -177.3481 -111.5762 0.2661 -67.3231 54.0746 172.2915 60.1561 -178.4462 -60.2293 67.3443 -172.2677 -54.051 -60.1358 60.2521 178.4689 175.3599 -64.0291 56.5829 -56.5887 64.0222 -175.3658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00161 0.00264 0.00447 0.00504 0.00686 0.00828 0.01069 0.01134 0.01489 0.01590 0.01672 0.01701 0.01833 0.02227 0.02405 0.02507 0.02715 0.02958 0.02991 0.03073 0.03121 0.03655 0.04814 0.05077 0.05436 0.06063 0.06089 0.06197 0.06299 0.06983 0.08383 0.08751 0.10128 0.10657 0.10763 0.11462 0.11546 0.11763 0.12035 0.12303 0.12504 0.12775 0.13442 0.15733 0.15975 0.16939 0.17257 0.18638 0.18717 0.19706 0.20005 0.20663 0.20709 0.22050 0.23153 0.26879 0.27546 0.29970 0.30653 0.30849 0.31003 0.32829 0.33805 0.33898 0.34038 0.34106 0.34180 0.34257 0.34502 0.35278 0.35538 0.36820 0.36941 0.37050 0.37093 0.37125 0.38876 0.39689 0.40430 0.43816 0.44875 0.48616 0.49844 0.50342 0.54596 0.62199 Angle between quadratic step and forces= 70.77 degrees. 1 2 0.00032368 0.00000022 0.00000007 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.60909 2.56491 2.06284 2.64061 2.06033 2.64062 2.06207 2.60908 2.06033 2.56492 2.06284 2.82040 2.79128 2.07666 2.47354 2.07666 2.47354 5.30135 2.72845 2.72845 2.10393 2.72964 2.72966 2.72859 2.10396 2.08283 2.08157 2.08157 2.08281 2.08072 2.10518 2.08072 2.11141 2.17302 1.99871 2.08604 2.07989 2.11725 2.07338 2.10490 2.10490 2.08604 2.11724 2.07989 2.11141 2.17304 1.99870 2.09808 2.09214 2.09213 2.17787 1.95072 2.15459 2.17787 1.95073 2.15458 1.43208 2.12949 2.12956 2.05724 1.20977 2.02336 1.97232 1.95364 1.95361 1.98096 1.91908 1.92015 1.88914 1.87480 1.87628 1.98094 1.87486 1.88911 1.92012 1.91908 1.87630 1.92279 1.97155 1.92280 1.88138 1.88106 1.88139 1.74998 1.74997 2.49823 2.71661 -0.00069 -3.13835 3.13105 -0.00662 -0.00211 3.09549 -3.13477 -0.03718 0.00342 -3.13757 3.14099 0.00001 -0.00342 -3.14100 3.13757 -0.00002 0.00069 -3.13112 3.13836 0.00655 0.00211 -3.09549 3.13483 0.03724 -1.03828 -3.09767 -0.00025 2.05946 0.00007 3.09750 0.00003 3.13986 -3.13985 -0.00001 0.00267 -3.13724 -0.00264 3.13722 -1.85367 2.13818 0.07000 0.21570 -2.07564 2.13937 2.21574 -0.07559 -2.14377 3.09530 1.37785 -0.00465 -3.09531 -1.94737 0.00464 -1.17501 0.94378 3.00705 1.04992 -3.11447 -1.05120 1.17538 -3.00664 -0.94337 -1.04957 1.05160 3.11487 3.06061 -1.11752 0.98756 -0.98766 1.11740 -3.06071 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00073 0.00003 0.00004 0.00003 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00038 0.00005 -0.00001 0.00016 0.00030 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00025 0.00081 0.00001 0.00000 0.00005 0.00004 -0.00003 -0.00001 -0.00007 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00009 0.00003 0.00007 0.00012 -0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00006 0.00058 0.00001 -0.00007 0.00057 0.00001 -0.00004 0.00060 0.00003 0.00005 0.00041 0.00001 -0.00004 -0.00030 0.00000 -0.00009 -0.00011 -0.00011 -0.00002 -0.00004 -0.00003 -0.00028 -0.00030 -0.00030 -0.00033 -0.00036 -0.00035 0.00001 0.00002 0.00001 0.00009 0.00009 0.00008 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00073 0.00003 0.00004 0.00003 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00038 0.00005 -0.00001 0.00016 0.00030 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00025 0.00081 0.00001 0.00000 0.00005 0.00004 -0.00003 -0.00001 -0.00007 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00009 0.00003 0.00007 0.00012 -0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00006 0.00058 0.00001 -0.00007 0.00057 0.00001 -0.00004 0.00060 0.00003 0.00005 0.00041 0.00001 -0.00004 -0.00030 0.00000 -0.00009 -0.00011 -0.00011 -0.00002 -0.00004 -0.00003 -0.00028 -0.00030 -0.00030 -0.00033 -0.00036 -0.00035 0.00001 0.00002 0.00001 0.00009 0.00009 0.00008 2.60907 2.56493 2.06284 2.64062 2.06034 2.64062 2.06207 2.60907 2.06034 2.56493 2.06284 2.82038 2.79131 2.07666 2.47352 2.07666 2.47352 5.30061 2.72848 2.72848 2.10395 2.72964 2.72964 2.72860 2.10395 2.08282 2.08156 2.08156 2.08282 2.08072 2.10518 2.08072 2.11142 2.17301 1.99871 2.08605 2.07988 2.11725 2.07337 2.10491 2.10491 2.08605 2.11725 2.07988 2.11142 2.17301 1.99871 2.09806 2.09215 2.09215 2.17786 1.95072 2.15460 2.17786 1.95072 2.15460 1.43171 2.12955 2.12955 2.05740 1.21007 2.02331 1.97235 1.95365 1.95365 1.98096 1.91907 1.92014 1.88912 1.87483 1.87630 1.98096 1.87483 1.88912 1.92014 1.91907 1.87630 1.92279 1.97157 1.92279 1.88138 1.88107 1.88138 1.75000 1.75000 2.49848 2.71742 -0.00068 -3.13835 3.13109 -0.00658 -0.00214 3.09548 -3.13484 -0.03722 0.00343 -3.13755 3.14101 0.00003 -0.00343 -3.14101 3.13755 -0.00003 0.00068 -3.13110 3.13835 0.00658 0.00214 -3.09548 3.13484 0.03722 -1.03827 -3.09763 -0.00015 2.05949 0.00014 3.09761 0.00000 3.13989 -3.13989 0.00000 0.00265 -3.13727 -0.00265 3.13726 -1.85373 2.13876 0.07001 0.21563 -2.07506 2.13938 2.21570 -0.07500 -2.14374 3.09535 1.37825 -0.00465 -3.09535 -1.94767 0.00465 -1.17510 0.94367 3.00695 1.04991 -3.11451 -1.05123 1.17510 -3.00694 -0.94366 -1.04990 1.05124 3.11452 3.06062 -1.11750 0.98757 -0.98757 1.11749 -3.06063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001379 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.988202e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 19 19 19 23 23 26 26 26 2 6 8 3 9 4 7 5 10 6 11 16 13 14 30 15 31 17 30 31 23 19 23 26 20 21 22 24 25 27 28 29 1.3807 1.3573 1.0916 1.3974 1.0903 1.3974 1.0912 1.3807 1.0903 1.3573 1.0916 1.4925 1.4771 1.0989 1.3089 1.0989 1.3089 2.8054 1.4438 1.4438 1.1134 1.4445 1.4445 1.4439 1.1134 1.1022 1.1015 1.1015 1.1022 1.1011 1.114 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 30 19 19 23 18 18 18 20 20 21 17 17 17 18 18 24 18 18 18 27 27 28 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 30 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 30 30 15 31 31 17 30 31 30 31 31 23 26 26 20 21 22 21 22 22 18 24 25 24 25 25 27 28 29 28 29 29 16 16 120.9751 124.5049 114.5178 119.5212 119.1689 121.3095 118.796 120.6021 120.6019 119.5214 121.3092 119.1691 120.9748 124.5059 114.5172 120.2112 119.8707 119.8701 124.783 111.7681 123.4488 124.7826 111.7688 123.4486 82.0524 122.011 122.0145 117.8712 69.315 115.9298 113.0055 111.9356 111.9339 113.5006 109.9551 110.0168 108.2395 107.4184 107.5031 113.4997 107.4218 108.2381 110.015 109.9551 107.5038 110.1676 112.9617 110.1683 107.7951 107.7768 107.7955 100.2665 100.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 16 17 23 20 -1 143.1382 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 30 30 13 14 12 15 6 6 6 30 30 30 31 31 31 6 17 31 6 17 30 23 23 23 26 26 26 19 19 19 26 26 26 19 19 19 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 30 30 31 31 23 23 23 23 23 23 23 23 23 30 30 30 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 30 31 17 30 31 15 31 15 31 16 16 16 16 18 24 25 18 24 25 18 24 25 12 12 12 13 13 13 20 21 22 20 21 22 17 24 25 17 24 25 27 28 29 27 28 -0.0396 -179.8143 179.3957 -0.3791 -0.1206 177.3583 -179.6091 -2.1302 0.1958 -179.7694 179.9656 0.0004 -0.1958 -179.9661 179.7694 -0.0009 0.0395 -179.3997 179.8148 0.3755 0.1206 -177.3583 179.6128 2.1338 -59.4891 -177.4836 -0.014 117.9985 0.004 177.4735 0.0016 179.901 -179.9002 -0.0008 0.1527 -179.7507 -0.1515 179.7494 -106.2077 122.5086 4.0106 12.3585 -118.9253 122.5768 126.9525 -4.3312 -122.8291 177.3477 78.9449 -0.2666 -177.3481 -111.5762 0.2661 -67.3231 54.0746 172.2915 60.1561 -178.4462 -60.2293 67.3443 -172.2677 -54.051 -60.1358 60.2521 178.4689 175.3599 -64.0291 56.5829 -56.5887 64.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 305 A 290 A 290 487 305 55 54 963.5853617539 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231498574 0.000000 1.380669 0.000000 2.400026 1.397351 0.000000 2.750866 2.405473 1.397358 0.000000 2.353399 2.750871 2.400030 1.380664 0.000000 1.357290 2.382732 2.768250 2.382731 1.357297 0.000000 3.393513 2.166973 1.091202 2.166978 3.393515 3.859448 0.000000 1.091608 2.192119 3.420282 3.838898 3.302783 2.064830 4.340552 0.000000 2.135954 1.090282 2.173642 3.406249 3.840661 3.360304 2.519442 2.530978 0.000000 3.840656 3.406245 2.173644 1.090282 2.135952 3.360306 2.519440 4.927512 4.329211 0.000000 3.302775 3.838900 3.420290 2.192122 1.091606 2.064828 4.340559 4.128813 4.927514 2.530990 0.000000 4.569539 5.858777 6.282152 5.547228 4.171826 3.550971 7.366245 4.495077 6.702140 6.206719 3.755842 0.000000 4.171891 5.547293 6.282178 5.858763 4.569515 3.550984 7.366273 3.755955 6.206802 6.702110 4.495002 1.477084 0.000000 5.654680 6.923588 7.269636 6.431671 5.054503 4.583830 8.343037 5.591917 7.788373 6.988217 4.471373 1.098921 2.289405 0.000000 5.054590 6.431762 7.269680 6.923583 5.654661 4.583852 8.343087 4.471514 6.988334 7.788348 5.591840 2.289402 1.098922 2.730881 0.000000 2.467302 3.746999 4.259953 3.746993 2.467301 1.492490 5.351025 2.571636 4.602725 4.602722 2.571621 2.114628 2.114620 3.190932 3.190925 0.000000 2.992460 3.936896 4.708833 4.693758 3.917353 2.989929 5.619952 2.765354 4.418690 5.592954 4.342757 3.938991 3.391747 4.841985 4.003467 2.805351 0.000000 4.471053 5.068170 5.349161 5.068128 4.471010 4.150417 6.106174 4.635792 5.654702 5.654642 4.635768 4.837872 4.837801 5.476313 5.476180 4.117626 2.146758 0.000000 4.249387 4.791414 4.748488 4.142743 3.519581 3.588966 5.526937 4.701354 5.589991 4.562677 3.486531 4.444210 4.827928 5.049098 5.663142 3.691128 2.789506 1.444462 0.000000 3.916868 4.693352 4.708507 3.936600 2.992080 2.989428 5.619675 4.342231 5.592553 4.418502 2.765100 3.391434 3.938455 4.003313 4.841436 2.804829 2.715253 2.146772 1.113366 0.000000 3.841868 4.093522 3.860766 3.326581 3.031894 3.325286 4.540128 4.484146 4.891583 3.699425 3.215611 5.038873 5.374393 5.753247 6.289617 3.869891 3.105901 2.094747 1.102184 1.795147 0.000000 5.300438 5.777999 5.570681 4.832588 4.275566 4.547032 6.268865 5.790903 6.595062 5.043921 4.039427 5.010120 5.591078 5.423956 6.387943 4.579263 3.809188 2.095009 1.101518 1.785261 1.777198 0.000000 3.519689 4.142770 4.748452 4.791382 4.249423 3.589076 5.526865 3.486646 4.562692 5.589932 4.701432 4.828253 4.444432 5.663521 5.049280 3.691319 1.113350 1.444472 2.409118 2.789358 2.629380 3.355512 0.000000 4.275746 4.832534 5.570484 5.777855 5.300484 4.547251 6.268559 4.039723 5.043827 6.594848 5.791027 5.591822 5.010836 6.388769 5.424703 4.579726 1.785291 2.094998 3.355476 3.809155 3.608573 4.169990 1.101521 0.000000 3.031706 3.326382 3.860447 4.093111 3.841465 3.324981 4.539838 3.215506 3.699338 4.891153 4.483767 5.374296 5.038779 6.289567 5.753187 3.869666 1.795114 2.094753 2.629207 3.105376 2.365340 3.608598 1.102178 1.777205 0.000000 5.451904 6.258907 6.635819 6.258911 5.451913 5.011786 7.461245 5.430274 6.845234 6.845250 5.430335 4.654030 4.653899 5.072169 5.071925 4.553331 2.714511 1.443910 2.393661 2.714709 3.348297 2.657508 2.393645 2.657641 3.348287 0.000000 5.960998 6.740654 7.258820 7.050933 6.302393 5.725003 8.044621 5.786159 7.182718 7.700199 6.389466 5.395563 5.146170 5.820428 5.386696 5.270440 3.028602 2.096064 3.347915 3.742234 4.176502 3.640357 2.631090 2.415459 3.638072 1.101070 0.000000 5.247515 6.250497 6.708617 6.250577 5.247613 4.681187 7.635011 5.133787 6.894141 6.894281 5.133999 3.685100 3.684873 4.051135 4.050729 3.921386 2.586534 2.140311 2.736961 2.586818 3.743724 3.114807 2.736882 3.114959 3.743564 1.114014 1.789725 0.000000 6.302341 7.050935 7.258831 6.740626 5.960918 5.724908 8.044661 6.389359 7.700218 7.182706 5.786092 5.146011 5.395183 5.386619 5.819922 5.270273 3.742065 2.096074 2.631083 3.028832 3.637977 2.415281 3.347917 3.640470 4.176526 1.101071 1.779045 1.789731 0.000000 3.790869 4.949263 5.171491 4.313531 2.934205 2.568412 6.236726 4.012286 5.897349 4.917396 2.447653 1.308943 2.308490 2.122888 3.345394 1.443835 3.706983 4.452373 3.755502 2.663065 4.141518 4.362144 4.472474 5.407568 4.789669 4.633465 5.508508 3.880285 5.097693 0.000000 2.934286 4.313615 5.171551 4.949297 3.790893 2.568453 6.236789 2.447764 4.917486 5.897376 4.012270 2.308499 1.308942 3.345403 2.122886 1.443832 2.663299 4.452234 4.472151 3.706335 4.789825 5.406956 3.755610 4.362667 4.141346 4.633232 5.097692 3.879914 5.508111 2.447943 0.000000 C10H16BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94479999999993 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-1.7031,.3979,-1.1767;-2.8752,-.3314,-1.2027;-3.4781,-.7089,0;-2.8752,-.3313,1.2027;-1.7031,.3979,1.1767;-1.1281,.7542,0;-4.4026,-1.2885,.0001;-1.1596,.7267,-2.0645;-3.31,-.6043,-2.1646;-3.3099,-.6042,2.1646;-1.1595,.7269,2.0644;1.9288,2.4034,.7385;1.9289,2.4033,-.7386;2.7315,2.8159,1.3654;2.7317,2.8157,-1.3655;.1697,1.4914,-.0001;1.0297,-.808,-1.3578;1.6076,-2.367,.0001;.9558,-1.9079,1.2046;1.0294,-.8075,1.3575;-.1114,-2.1825,1.1829;1.4051,-2.3939,2.0852;.9557,-1.9082,-1.2045;1.4047,-2.3948,-2.0848;-.1116,-2.1825,-1.1824;3.0186,-2.0606,0;3.5013,-2.4945,-.8895;3.2256,-.966,-.0002;3.5013,-2.4941,.8896;.8485,1.846,1.2239;.8486,1.8458,-1.224; 0.6768811 0.5026967 0.3718870 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= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -633.878238186858 -633.878238187 1 0.7729 6.269918914735e+02 -3.396228364468e+03 1.171796022911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 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. 0.7729 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9330 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.67D-14 1.04D-09 XBig12= 2.95D+02 1.30D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.67D-14 1.04D-09 XBig12= 2.68D+01 1.09D+00. 93 vectors produced by pass 2 Test12= 2.67D-14 1.04D-09 XBig12= 8.32D-01 2.33D-01. 93 vectors produced by pass 3 Test12= 2.67D-14 1.04D-09 XBig12= 1.77D-02 3.76D-02. 93 vectors produced by pass 4 Test12= 2.67D-14 1.04D-09 XBig12= 1.67D-04 2.60D-03. 93 vectors produced by pass 5 Test12= 2.67D-14 1.04D-09 XBig12= 1.51D-06 1.71D-04. 93 vectors produced by pass 6 Test12= 2.67D-14 1.04D-09 XBig12= 1.20D-08 1.37D-05. 60 vectors produced by pass 7 Test12= 2.67D-14 1.04D-09 XBig12= 1.06D-10 1.30D-06. 21 vectors produced by pass 8 Test12= 2.67D-14 1.04D-09 XBig12= 8.47D-13 8.64D-08. 3 vectors produced by pass 9 Test12= 2.67D-14 1.04D-09 XBig12= 6.86D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.63D-15 Solved reduced A of dimension 735 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.698 84.710 145.581 -0.002 0.002 135.325 224.387 66.008 145.626 -0.002 0.003 167.106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C N H H H H H C C H H B H N C H H H C H H C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 0.02959 -0.02259 0.03242 -0.02259 0.02958 -0.05320 -0.00263 -0.00229 0.00105 0.00105 -0.00229 0.03372 0.03372 -0.00418 -0.00419 0.04477 0.00003 0.00224 0.00154 0.00003 0.00004 0.00011 0.00153 0.00011 0.00004 0.00076 -0.00000 0.00003 -0.00000 -0.02027 -0.02027 33.25981 -25.39289 36.44623 -25.39262 33.25852 -17.18844 -11.74122 -10.23271 4.69261 4.69256 -10.23242 37.90308 37.90487 -18.70638 -18.70678 64.21262 0.11640 0.72307 1.72929 0.11428 0.19223 0.48441 1.72554 0.48452 0.19220 0.85853 -0.02230 0.13125 -0.02231 -6.54826 -6.54818 11.86793 -9.06081 13.00492 -9.06072 11.86747 -6.13326 -4.18956 -3.65128 1.67444 1.67442 -3.65118 13.52476 13.52540 -6.67490 -6.67504 22.91266 0.04154 0.25801 0.61705 0.04078 0.06859 0.17285 0.61572 0.17289 0.06858 0.30635 -0.00796 0.04683 -0.00796 -2.33658 -2.33656 11.09428 -8.47016 12.15715 -8.47007 11.09385 -5.73345 -3.91645 -3.41326 1.56529 1.56527 -3.41317 12.64311 12.64370 -6.23978 -6.23991 21.41902 0.03883 0.24119 0.57683 0.03812 0.06412 0.16158 0.57558 0.16162 0.06411 0.28638 -0.00744 0.04378 -0.00744 -2.18427 -2.18424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.012071 0.008400 -0.010503 0.008399 -0.012060 0.012714 0.009631 -0.001686 0.002183 0.002183 -0.001686 -0.055032 -0.055032 0.002072 0.002078 -0.032454 -0.002799 -0.001808 -0.002955 -0.002802 -0.000651 -0.000805 -0.002951 -0.000805 -0.000651 -0.000018 -0.000067 0.000050 -0.000067 -0.008848 -0.008846 0.095364 -0.044542 0.107323 -0.044540 0.095350 -0.082451 0.003469 -0.003146 -0.000793 -0.000793 -0.003145 0.191860 0.191866 -0.002065 -0.002069 0.139092 0.005060 0.004519 0.006877 0.005064 0.002511 0.001193 0.006869 0.001194 0.002511 0.001726 0.000943 0.002521 0.000943 0.022381 0.022376 -0.083293 0.036142 -0.096820 0.036141 -0.083290 0.069737 -0.013100 0.004832 -0.001390 -0.001391 0.004831 -0.136828 -0.136833 -0.000007 -0.000009 -0.106638 -0.002260 -0.002711 -0.003922 -0.002262 -0.001860 -0.000389 -0.003918 -0.000389 -0.001860 -0.001708 -0.000876 -0.002571 -0.000876 -0.013533 -0.013530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.108102 0.054409 -0.122655 0.054409 -0.108103 0.084722 0.006269 0.000952 0.002935 0.002935 0.000953 -0.168252 -0.168257 0.003021 0.003018 -0.130142 -0.001328 0.000461 0.000590 -0.001329 -0.000148 -0.000566 0.000590 -0.000566 -0.000149 -0.001586 -0.001050 -0.002536 -0.001050 -0.013559 -0.013555 0.000092 -0.002331 0.000003 0.002327 -0.000083 -0.000003 -0.000000 -0.004745 -0.002028 0.002028 0.004744 0.005984 -0.005943 0.019939 -0.019939 0.000017 -0.001003 -0.000000 0.000404 0.001003 0.000081 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-0.000000334 0.000001027 0.000000524 -0.000001105 0.000000417 -0.000005631 -0.000006656 0.000005732 -0.000000471 -0.000001479 -0.000009849 0.000000481 0.000001756 -0.000000203 -0.000000429 0.000001355 0.000001380 -0.000007462 -0.000009139 0.000002465 -0.000005906 0.000006789 0.000002666 -0.000007651 -0.000000293 0.000000246 0.000002820 0.000002318 0.000007200 -0.000003478 -0.000001762 -0.000000655 -0.000000032 0.000001145 -0.000000544 0.000001033 -0.000000819 -0.000002168 0.000009367 -0.000006779 -0.000004287 -0.000001826 0.000003232 0.000001052 0.000000160 -0.000003796 -0.000000997 0.000000063 -0.000002462 -0.000000924 0.000000328 0.000000934 -0.000001603 0.000001218 0.000001080 0.000000804 -0.000000405 -0.000000421 0.000000512 0.000011365 0.000011596 -0.000000196 0.000007623 0.000008737 0.000004718 186.94479999999993 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-1.8612,.2905,-.8026;-2.7823,-.7087,-1.0466;-3.0877,-1.6252,-.0369;-2.4505,-1.5006,1.2004;-1.5366,-.4843,1.3958;-1.2484,.3962,.4038;-3.8102,-2.424,-.2118;-1.5556,1.0417,-1.5333;-3.2547,-.768,-2.0274;-2.6575,-2.1932,2.0166;-.9861,-.3175,2.3235;1.3152,2.5552,1.5768;1.1116,3.0414,.197;2.0538,2.9613,2.282;1.6773,3.8602,-.269;-.2134,1.4491,.6221;1.0445,.1011,-1.4923;2.2068,-1.5647,-.7974;1.6273,-1.7485,.5129;1.4187,-.7925,1.0442;.6828,-2.3107,.431;2.3089,-2.3366,1.1476;1.2949,-.9556,-1.7376;1.7335,-.9646,-2.748;.3563,-1.532,-1.7785;3.467,-.8625,-.7361;3.922,-.8112,-1.7374;3.3659,.1792,-.3543;4.1674,-1.3965,-.0754;.5053,1.5692,1.8686;.1678,2.375,-.4182; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C10H16BN4)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94479999999993 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-1.8612,.2905,-.8026;-2.7823,-.7087,-1.0466;-3.0877,-1.6252,-.0369;-2.4505,-1.5006,1.2004;-1.5366,-.4843,1.3958;-1.2484,.3962,.4038;-3.8102,-2.424,-.2118;-1.5556,1.0417,-1.5333;-3.2547,-.768,-2.0274;-2.6575,-2.1932,2.0166;-.9861,-.3175,2.3235;1.3152,2.5552,1.5768;1.1116,3.0414,.197;2.0538,2.9613,2.282;1.6773,3.8602,-.269;-.2134,1.4491,.6221;1.0445,.1011,-1.4923;2.2068,-1.5647,-.7974;1.6273,-1.7485,.5129;1.4187,-.7925,1.0442;.6828,-2.3107,.431;2.3089,-2.3366,1.1476;1.2949,-.9556,-1.7376;1.7335,-.9646,-2.748;.3563,-1.532,-1.7785;3.467,-.8625,-.7361;3.922,-.8112,-1.7374;3.3659,.1792,-.3543;4.1674,-1.3965,-.0754;.5053,1.5692,1.8686;.1678,2.375,-.4182; chk=21_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 1 14 12 1 1 1 12 1 1 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 2 0 1 1 1 0 1 1 0 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_TMA_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 780 A 689 A 689 1037 780 55 54 963.5853617539 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231498574 0.000000 1.380669 0.000000 2.400026 1.397351 0.000000 2.750866 2.405473 1.397358 0.000000 2.353399 2.750871 2.400030 1.380664 0.000000 1.357290 2.382732 2.768250 2.382731 1.357297 0.000000 3.393513 2.166973 1.091202 2.166978 3.393515 3.859448 0.000000 1.091608 2.192119 3.420282 3.838898 3.302783 2.064830 4.340552 0.000000 2.135954 1.090282 2.173642 3.406249 3.840661 3.360304 2.519442 2.530978 0.000000 3.840656 3.406245 2.173644 1.090282 2.135952 3.360306 2.519440 4.927512 4.329211 0.000000 3.302775 3.838900 3.420290 2.192122 1.091606 2.064828 4.340559 4.128813 4.927514 2.530990 0.000000 4.569539 5.858777 6.282152 5.547228 4.171826 3.550971 7.366245 4.495077 6.702140 6.206719 3.755842 0.000000 4.171891 5.547293 6.282178 5.858763 4.569515 3.550984 7.366273 3.755955 6.206802 6.702110 4.495002 1.477084 0.000000 5.654680 6.923588 7.269636 6.431671 5.054503 4.583830 8.343037 5.591917 7.788373 6.988217 4.471373 1.098921 2.289405 0.000000 5.054590 6.431762 7.269680 6.923583 5.654661 4.583852 8.343087 4.471514 6.988334 7.788348 5.591840 2.289402 1.098922 2.730881 0.000000 2.467302 3.746999 4.259953 3.746993 2.467301 1.492490 5.351025 2.571636 4.602725 4.602722 2.571621 2.114628 2.114620 3.190932 3.190925 0.000000 2.992460 3.936896 4.708833 4.693758 3.917353 2.989929 5.619952 2.765354 4.418690 5.592954 4.342757 3.938991 3.391747 4.841985 4.003467 2.805351 0.000000 4.471053 5.068170 5.349161 5.068128 4.471010 4.150417 6.106174 4.635792 5.654702 5.654642 4.635768 4.837872 4.837801 5.476313 5.476180 4.117626 2.146758 0.000000 4.249387 4.791414 4.748488 4.142743 3.519581 3.588966 5.526937 4.701354 5.589991 4.562677 3.486531 4.444210 4.827928 5.049098 5.663142 3.691128 2.789506 1.444462 0.000000 3.916868 4.693352 4.708507 3.936600 2.992080 2.989428 5.619675 4.342231 5.592553 4.418502 2.765100 3.391434 3.938455 4.003313 4.841436 2.804829 2.715253 2.146772 1.113366 0.000000 3.841868 4.093522 3.860766 3.326581 3.031894 3.325286 4.540128 4.484146 4.891583 3.699425 3.215611 5.038873 5.374393 5.753247 6.289617 3.869891 3.105901 2.094747 1.102184 1.795147 0.000000 5.300438 5.777999 5.570681 4.832588 4.275566 4.547032 6.268865 5.790903 6.595062 5.043921 4.039427 5.010120 5.591078 5.423956 6.387943 4.579263 3.809188 2.095009 1.101518 1.785261 1.777198 0.000000 3.519689 4.142770 4.748452 4.791382 4.249423 3.589076 5.526865 3.486646 4.562692 5.589932 4.701432 4.828253 4.444432 5.663521 5.049280 3.691319 1.113350 1.444472 2.409118 2.789358 2.629380 3.355512 0.000000 4.275746 4.832534 5.570484 5.777855 5.300484 4.547251 6.268559 4.039723 5.043827 6.594848 5.791027 5.591822 5.010836 6.388769 5.424703 4.579726 1.785291 2.094998 3.355476 3.809155 3.608573 4.169990 1.101521 0.000000 3.031706 3.326382 3.860447 4.093111 3.841465 3.324981 4.539838 3.215506 3.699338 4.891153 4.483767 5.374296 5.038779 6.289567 5.753187 3.869666 1.795114 2.094753 2.629207 3.105376 2.365340 3.608598 1.102178 1.777205 0.000000 5.451904 6.258907 6.635819 6.258911 5.451913 5.011786 7.461245 5.430274 6.845234 6.845250 5.430335 4.654030 4.653899 5.072169 5.071925 4.553331 2.714511 1.443910 2.393661 2.714709 3.348297 2.657508 2.393645 2.657641 3.348287 0.000000 5.960998 6.740654 7.258820 7.050933 6.302393 5.725003 8.044621 5.786159 7.182718 7.700199 6.389466 5.395563 5.146170 5.820428 5.386696 5.270440 3.028602 2.096064 3.347915 3.742234 4.176502 3.640357 2.631090 2.415459 3.638072 1.101070 0.000000 5.247515 6.250497 6.708617 6.250577 5.247613 4.681187 7.635011 5.133787 6.894141 6.894281 5.133999 3.685100 3.684873 4.051135 4.050729 3.921386 2.586534 2.140311 2.736961 2.586818 3.743724 3.114807 2.736882 3.114959 3.743564 1.114014 1.789725 0.000000 6.302341 7.050935 7.258831 6.740626 5.960918 5.724908 8.044661 6.389359 7.700218 7.182706 5.786092 5.146011 5.395183 5.386619 5.819922 5.270273 3.742065 2.096074 2.631083 3.028832 3.637977 2.415281 3.347917 3.640470 4.176526 1.101071 1.779045 1.789731 0.000000 3.790869 4.949263 5.171491 4.313531 2.934205 2.568412 6.236726 4.012286 5.897349 4.917396 2.447653 1.308943 2.308490 2.122888 3.345394 1.443835 3.706983 4.452373 3.755502 2.663065 4.141518 4.362144 4.472474 5.407568 4.789669 4.633465 5.508508 3.880285 5.097693 0.000000 2.934286 4.313615 5.171551 4.949297 3.790893 2.568453 6.236789 2.447764 4.917486 5.897376 4.012270 2.308499 1.308942 3.345403 2.122886 1.443832 2.663299 4.452234 4.472151 3.706335 4.789825 5.406956 3.755610 4.362667 4.141346 4.633232 5.097692 3.879914 5.508111 2.447943 0.000000 C10H16BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94479999999993 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,31,6;19,23,26,18/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:31nC3C3C3C3C3NHHHHHC3C3HHBHNCHHHCHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;;s18;s19;s19;s19;s17s18;s23;s23;s18;s26;s26;s26;s12s16;s13s16;/rC:-1.7031,.3979,-1.1767;-2.8752,-.3314,-1.2027;-3.4781,-.7089,0;-2.8752,-.3313,1.2027;-1.7031,.3979,1.1767;-1.1281,.7542,0;-4.4026,-1.2885,.0001;-1.1596,.7267,-2.0645;-3.31,-.6043,-2.1646;-3.3099,-.6042,2.1646;-1.1595,.7269,2.0644;1.9288,2.4034,.7385;1.9289,2.4033,-.7386;2.7315,2.8159,1.3654;2.7317,2.8157,-1.3655;.1697,1.4914,-.0001;1.0297,-.808,-1.3578;1.6076,-2.367,.0001;.9558,-1.9079,1.2046;1.0294,-.8075,1.3575;-.1114,-2.1825,1.1829;1.4051,-2.3939,2.0852;.9557,-1.9082,-1.2045;1.4047,-2.3948,-2.0848;-.1116,-2.1825,-1.1824;3.0186,-2.0606,0;3.5013,-2.4945,-.8895;3.2256,-.966,-.0002;3.5013,-2.4941,.8896;.8485,1.846,1.2239;.8486,1.8458,-1.224; 0.6768811 0.5026967 0.3718870 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= 773 773 773 773 773 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -634.239196842764 -634.398904477439 -0.159707634675 -634.564542896535 -0.165638419096 -634.564816472703 -0.000273576169 -634.564865796473 -0.000049323769 -634.564878063286 -0.000012266813 -634.564881682697 -0.000003619411 -634.564883568884 -0.000001886187 -634.564885379484 -0.000001810600 -634.564886323960 -0.000000944477 -634.564886562989 -0.000000239029 -634.564886621062 -0.000000058072 -634.564886644854 -0.000000023792 -634.564886650188 -0.000000005334 -634.564886650637 -0.000000000449 -634.564886650705 -0.000000000068 -634.564886650740 -0.000000000035 -634.564886651 17 0.7712 6.310774098820e+02 -3.401615714493e+03 1.172411206064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571630370 LenY= 1571021190 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. 0.7712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C N H H H H H C C H H B H N C H H H C H H C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 0.01028 -0.01095 0.01110 -0.01095 0.01028 -0.03069 -0.00243 -0.00211 0.00095 0.00095 -0.00211 0.00663 0.00663 -0.00433 -0.00433 0.01232 0.00003 0.00174 0.00093 0.00003 0.00004 0.00011 0.00093 0.00011 0.00004 0.00073 -0.00001 0.00002 -0.00001 -0.01195 -0.01195 11.55989 -12.31501 12.47726 -12.31490 11.55913 -9.91559 -10.84949 -9.43700 4.25712 4.25709 -9.43677 7.45381 7.45437 -19.34224 -19.34257 17.66805 0.11473 0.56229 1.04269 0.11369 0.18341 0.50679 1.04049 0.50709 0.18252 0.82213 -0.04600 0.08468 -0.04601 -3.86239 -3.86262 4.12486 -4.39430 4.45220 -4.39426 4.12459 -3.53813 -3.87137 -3.36736 1.51905 1.51903 -3.36727 2.65971 2.65990 -6.90179 -6.90191 6.30440 0.04094 0.20064 0.37206 0.04057 0.06545 0.18084 0.37127 0.18094 0.06513 0.29336 -0.01641 0.03022 -0.01642 -1.37820 -1.37828 3.85596 -4.10784 4.16197 -4.10781 3.85571 -3.30749 -3.61900 -3.14784 1.42002 1.42001 -3.14777 2.48632 2.48651 -6.45188 -6.45199 5.89343 0.03827 0.18756 0.34780 0.03792 0.06118 0.16905 0.34707 0.16915 0.06088 0.27423 -0.01534 0.02825 -0.01535 -1.28835 -1.28843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.011594 0.007957 -0.010388 0.007956 -0.011583 0.013321 0.008920 -0.001400 0.002064 0.002064 -0.001400 -0.058853 -0.058853 0.001574 0.001580 -0.033928 -0.002894 -0.001966 -0.003121 -0.002896 -0.000646 -0.000806 -0.003118 -0.000806 -0.000646 -0.000136 -0.000098 -0.000057 -0.000097 -0.011445 -0.011443 0.091800 -0.042727 0.103964 -0.042726 0.091787 -0.085749 0.003629 -0.002882 -0.000882 -0.000882 -0.002881 0.204700 0.204705 -0.001252 -0.001256 0.142543 0.005249 0.004766 0.007141 0.005253 0.002471 0.001194 0.007135 0.001194 0.002472 0.001912 0.000977 0.002668 0.000977 0.031638 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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) GINC-NODO01 NSF 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-634.5648867 S2=0.77118 S2-1=0. 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