Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 64 64 336 (5D, 7F) def2SVP 93 93 C1[X(C17H14BN)] C1[X(C17H14BN)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 228.99959999999993 0 1 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,31,29,5,4,14,15,12,13,28,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:33nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3HC3HH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s29;s12s16;s31;s28;/rC:-3.9308,1.1294,-.4065;-4.6674,-.0001,.0001;-3.9307,-1.1296,.4066;-2.5616,-1.1162,.4028;-2.5617,1.1161,-.4029;-4.4357,2.0348,-.7475;-5.757,-.0001,.0002;-4.4356,-2.035,.7476;-1.9769,-1.9574,.7647;-1.977,1.9573,-.7649;-1.8265,0,-.0001;.5749,-1.2531,.0012;.5748,1.2531,-.0013;1.8971,-.7413,-.0122;1.8971,.7414,.0122;1.5119,-3.4906,-.1291;3.0013,-1.5843,-.0644;1.5117,3.4907,.129;3.0012,1.5844,.0645;2.803,-2.9669,-.1159;1.3633,-4.5713,-.1855;4.0156,-1.1781,-.0743;2.8028,2.967,.116;1.363,4.5713,.1854;4.0155,1.1783,.0746;3.6639,-3.638,-.1563;3.6637,3.6382,.1564;-.3847,0,0;.4041,2.6385,.0755;-.5925,3.0844,.1121;.4043,-2.6385,-.0756;-.5923,-3.0845,-.1123;-.4344,.0012,1.1789; /usr/local/CompChem/Gaussian/g16/g16 Output=24_HAT_p.log chk=24_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 31 2 5 6 3 7 4 8 9 11 10 11 28 14 28 31 15 28 29 15 17 19 20 21 31 20 22 23 24 29 23 25 26 27 33 30 32 1.4084 1.3692 1.0913 1.4084 1.0896 1.3692 1.0913 1.0865 1.3959 1.0865 1.3959 1.4417 1.4179 1.5783 1.398 1.4179 1.5783 1.398 1.4829 1.3902 1.3902 1.3933 1.0923 1.3985 1.3977 1.0926 1.3933 1.0923 1.3985 1.3977 1.0926 1.0924 1.0924 1.18 1.0924 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 13 18 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 31 31 31 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 31 31 28 29 29 15 17 17 14 19 19 21 31 31 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 33 13 33 33 18 30 30 16 32 32 120.9613 120.8993 118.1333 116.9259 121.5372 121.5369 120.96 120.8996 118.1342 121.9837 122.3569 115.5811 121.9851 122.3555 115.5812 116.4403 121.7778 121.7819 106.2858 118.0963 135.4436 106.2867 118.0988 135.4397 111.1441 121.4809 127.3668 111.1429 121.4794 127.3693 119.8971 120.2941 119.8083 119.2404 120.8117 119.9458 119.8965 120.2935 119.8095 119.2399 120.8133 119.9446 120.2448 119.9328 119.8194 120.2463 119.9323 119.8184 127.4448 127.4444 87.5905 105.1108 91.4669 91.467 120.6176 121.1811 118.1937 120.6191 121.1837 118.1895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 31 31 14 14 14 31 31 31 14 14 28 28 28 28 29 29 15 15 15 29 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 31 31 20 20 21 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 31 31 31 31 15 15 15 15 28 28 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 31 31 31 31 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 33 12 13 33 15 17 15 17 11 13 33 11 13 33 16 32 16 32 14 19 14 19 11 12 33 11 12 33 18 30 18 30 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 32 12 32 16 26 16 26 19 27 19 27 13 30 13 30 18 27 18 27 0.0488 -179.9536 179.1263 -0.8761 176.5367 -0.1033 -2.5656 -179.2057 0.0513 179.1295 -179.9463 -0.8681 176.5383 -0.1022 -2.5647 -179.2053 0.0491 -179.9546 -176.7919 3.2043 0.0537 -179.9426 -176.7869 3.2168 19.7911 -160.2145 -70.2116 -160.2128 19.7816 109.7844 1.4243 -177.602 177.3584 -1.6678 179.4551 -0.5403 -92.4567 4.5697 -175.4257 92.6579 1.6136 -177.3573 176.0471 -2.9238 1.43 -177.5962 177.3578 -1.6685 179.4554 -0.5492 91.3671 4.5777 -175.4269 -83.5106 1.6169 -177.3544 176.0419 -2.9294 -1.8949 177.0602 177.0602 -3.9847 0.5315 179.9954 -178.3257 1.1382 0.5301 179.9904 -178.3271 1.1332 179.0244 -0.3421 -0.7291 179.9044 -0.4526 178.5486 179.7937 -1.2051 0.6829 -179.9499 -178.7858 0.5815 179.0278 -0.3419 -0.7276 179.9028 -0.4563 178.5451 179.7882 -1.2104 0.6839 -179.9458 -178.7812 0.5892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 355 A 336 A 573 355 1251.6716787022 33 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 18 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00621 0.01106 0.01256 0.01474 0.01553 0.01662 0.01837 0.01925 0.01987 0.02081 0.02103 0.02107 0.02122 0.02131 0.02138 0.02145 0.02151 0.02154 0.02161 0.02166 0.02170 0.02179 0.02199 0.02224 0.02231 0.02296 0.02317 0.04093 0.05481 0.06627 0.12225 0.14825 0.15935 0.15951 0.15962 0.16000 0.16001 0.16001 0.16005 0.16015 0.16021 0.16057 0.16071 0.16264 0.18147 0.20974 0.21269 0.21946 0.22005 0.22102 0.22336 0.22487 0.23358 0.23808 0.24196 0.24801 0.25178 0.25967 0.26741 0.29664 0.32929 0.34513 0.34534 0.34535 0.34536 0.34551 0.34552 0.34557 0.34590 0.34659 0.34664 0.34864 0.35325 0.35474 0.37437 0.39628 0.41773 0.42024 0.42083 0.42535 0.44240 0.44513 0.44800 0.45886 0.46045 0.46152 0.46401 0.46408 0.46928 0.46976 0.47482 0.51235 -3.58783579e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.63519 2.61726 2.06010 2.62874 2.06315 2.62565 2.06027 2.06081 2.52793 2.06307 2.53714 3.06849 2.66938 3.05921 2.63430 2.66936 3.05925 2.63430 2.80177 2.63645 2.63646 2.63788 2.06555 2.64357 2.63857 2.06617 2.63789 2.06555 2.64357 2.63856 2.06617 2.06511 2.06511 2.31478 2.06933 2.06933 2.07625 2.12083 2.08611 2.07464 2.10379 2.10476 2.07458 2.12184 2.08676 2.14172 2.12609 2.01537 2.13955 2.12458 2.01905 2.09023 2.11584 2.07712 1.90611 2.07059 2.30648 1.90611 2.07060 2.30646 1.93246 2.11517 2.23549 1.93246 2.11516 2.23550 2.08980 2.09707 2.09629 2.08036 2.10882 2.09401 2.08980 2.09707 2.09630 2.08035 2.10883 2.09401 2.09986 2.09208 2.09125 2.09987 2.09207 2.09124 1.90769 1.90764 1.83918 1.74725 2.02986 2.02980 2.10328 2.09726 2.08264 2.10329 2.09726 2.08262 0.00001 -3.14158 -3.14159 0.00001 -3.14158 0.00000 0.00001 -3.14159 -0.00001 3.14159 3.14158 -0.00000 3.14159 0.00001 -0.00001 3.14159 0.00001 -3.14152 -3.14158 0.00008 -0.00001 3.14152 3.14157 -0.00008 2.19329 -2.19367 -0.00024 -0.94824 0.94799 3.14142 -0.01664 3.13619 3.12146 -0.00890 2.02647 0.02424 -2.17781 -1.11100 -3.11323 0.96791 0.00303 3.13826 3.14018 -0.00778 0.01662 -3.13623 -3.12144 0.00889 -2.02649 -0.02423 2.17785 1.11092 3.11318 -0.96792 -0.00303 -3.13826 -3.14013 0.00783 0.00001 -3.12934 3.12939 0.00004 0.00813 -3.13453 -3.12011 0.02042 -0.00813 3.13454 3.12008 -0.02044 -3.13997 0.00037 -0.00428 3.13606 0.00346 -3.13183 3.13913 0.00384 -0.00147 3.14137 3.14118 0.00084 3.13997 -0.00037 0.00428 -3.13607 -0.00345 3.13183 -3.13913 -0.00384 0.00147 -3.14137 -3.14119 -0.00084 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -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 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0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00010 -0.00002 -0.00011 0.00001 0.00010 0.00002 0.00011 0.00027 0.00029 0.00034 0.00018 0.00019 0.00024 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00010 0.00000 -0.00001 -0.00009 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00004 -0.00000 0.00004 0.00002 0.00005 0.00007 0.00005 0.00009 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00004 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 2.63519 2.61727 2.06010 2.62874 2.06315 2.62565 2.06027 2.06081 2.52793 2.06307 2.53713 3.06863 2.66937 3.05920 2.63430 2.66937 3.05921 2.63430 2.80178 2.63645 2.63645 2.63788 2.06555 2.64357 2.63857 2.06617 2.63788 2.06555 2.64357 2.63857 2.06617 2.06511 2.06511 2.31478 2.06933 2.06933 2.07625 2.12083 2.08611 2.07464 2.10379 2.10475 2.07457 2.12184 2.08677 2.14172 2.12609 2.01537 2.13955 2.12458 2.01906 2.09023 2.11585 2.07710 1.90611 2.07060 2.30647 1.90611 2.07059 2.30648 1.93245 2.11517 2.23550 1.93246 2.11517 2.23549 2.08981 2.09707 2.09629 2.08035 2.10883 2.09400 2.08981 2.09707 2.09629 2.08036 2.10882 2.09400 2.09987 2.09208 2.09124 2.09986 2.09208 2.09124 1.90766 1.90766 1.83912 1.74726 2.02985 2.02986 2.10328 2.09726 2.08263 2.10328 2.09726 2.08263 0.00000 -3.14159 -3.14159 -0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14156 3.14159 -0.00004 -0.00000 -3.14156 3.14159 0.00003 2.19356 -2.19338 0.00010 -0.94806 0.94818 -3.14153 -0.01662 3.13620 3.12147 -0.00889 2.02646 0.02422 -2.17791 -1.11099 -3.11324 0.96782 0.00303 3.13827 3.14017 -0.00778 0.01662 -3.13620 -3.12147 0.00889 -2.02646 -0.02421 2.17791 1.11099 3.11323 -0.96783 -0.00303 -3.13827 -3.14016 0.00779 0.00000 -3.12938 3.12939 0.00000 0.00812 -3.13454 -3.12012 0.02040 -0.00812 3.13454 3.12013 -0.02040 -3.13997 0.00037 -0.00428 3.13607 0.00345 -3.13184 3.13912 0.00383 -0.00147 3.14137 3.14119 0.00084 3.13997 -0.00037 0.00428 -3.13607 -0.00345 3.13184 -3.13912 -0.00383 0.00147 -3.14137 -3.14119 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000002 0.001021 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.932745e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 31 2 5 6 3 7 4 8 9 11 10 11 28 14 28 31 15 28 29 15 17 19 20 21 31 20 22 23 24 29 23 25 26 27 33 30 32 1.3945 1.385 1.0902 1.3911 1.0918 1.3894 1.0902 1.0905 1.3377 1.0917 1.3426 1.6238 1.4126 1.6189 1.394 1.4126 1.6189 1.394 1.4826 1.3951 1.3952 1.3959 1.093 1.3989 1.3963 1.0934 1.3959 1.093 1.3989 1.3963 1.0934 1.0928 1.0928 1.2249 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 13 18 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 31 31 31 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 31 31 28 29 29 15 17 17 14 19 19 21 31 31 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 33 13 33 33 18 30 30 16 32 32 118.9605 121.5144 119.525 118.8679 120.5383 120.5938 118.8646 121.5727 119.5627 122.7117 121.8162 115.4721 122.5873 121.7297 115.683 119.7611 121.2289 119.0101 109.2123 118.6359 132.1515 109.2123 118.6368 132.1505 110.722 121.1902 128.0842 110.7218 121.19 128.0845 119.737 120.1533 120.1088 119.1959 120.8265 119.9777 119.7365 120.1533 120.1093 119.1954 120.8269 119.9777 120.3131 119.8673 119.8196 120.3135 119.867 119.8194 109.3025 109.3 105.377 100.1099 116.3024 116.2991 120.5088 120.1639 119.3263 120.5095 120.164 119.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 31 31 14 14 14 31 31 31 14 14 28 28 28 28 29 29 15 15 15 29 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 31 31 20 20 21 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 31 31 31 31 15 15 15 15 28 28 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 31 31 31 31 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 33 12 13 33 15 17 15 17 11 13 33 11 13 33 16 32 16 32 14 19 14 19 11 12 33 11 12 33 18 30 18 30 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 32 12 32 16 26 16 26 19 27 19 27 13 30 13 30 18 27 18 0.0006 -179.9995 -179.9996 0.0003 -179.9994 0.0002 0.0008 -179.9997 -0.0008 179.9997 179.9993 -0.0002 -180.0 0.0003 -0.0005 -180.0002 0.0004 180.0041 180.0007 0.0044 -0.0006 -180.0043 179.9989 -0.0048 125.6661 -125.6879 -0.0137 -54.3302 54.3158 -180.0099 -0.9536 179.6902 178.8465 -0.5097 116.108 1.3887 -124.7792 -63.6554 -178.3747 55.4574 0.1735 179.809 179.9189 -0.4456 0.9525 -179.6927 -178.8452 0.5096 -116.1095 -1.3883 124.7818 63.6511 178.3723 -55.4576 -0.1735 -179.809 -179.9159 0.4486 0.0007 -179.2981 179.301 0.0022 0.4658 -179.5953 -178.7691 1.1697 -0.4657 179.5958 178.7676 -1.1709 -179.9071 0.0214 -0.2452 179.6832 0.198 -179.4405 179.8586 0.2201 -0.0842 179.9872 179.9764 0.0478 179.9073 -0.0214 0.2452 -179.6836 -0.1979 179.4406 -179.8588 -0.2203 0.0842 -179.987 -179.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0241868969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999993 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7.686645 5.453260 6.305874 3.900612 5.779908 3.399606 4.735362 2.159193 2.159011 7.472061 5.304893 1.092809 2.482286 2.486007 6.700185 8.554697 4.888393 0.000000 7.214327 8.235973 8.318029 7.400300 6.183967 7.384671 9.116593 9.242687 7.686903 5.452665 6.305792 5.779916 3.900597 4.735365 3.399604 7.472061 5.304894 2.159195 2.159008 6.700189 8.554697 4.888386 1.092810 2.482279 2.486002 7.329085 0.000000 3.862715 4.390992 3.883404 2.584280 2.560023 4.703064 5.482735 4.732237 2.679220 2.639502 1.623776 1.618867 1.618885 2.474086 2.474093 3.995762 3.811495 3.995768 3.811508 4.405070 4.909063 4.638825 4.405075 4.909074 4.638842 5.495859 5.495864 0.000000 4.866462 5.514327 5.238679 4.228104 3.778177 5.462625 6.484863 6.050465 4.386052 3.584047 3.400801 3.867607 1.394014 3.687800 2.413720 6.209987 4.965567 1.398916 2.803354 6.093381 7.254863 5.278112 2.422257 2.164679 3.896713 7.075778 3.411497 2.755536 0.000000 4.848521 5.235192 4.806896 3.881511 3.934924 5.549993 6.157098 5.483104 3.938471 4.032865 3.386099 4.444119 2.162512 4.544798 3.413467 6.859585 5.886565 2.157928 3.898280 6.915964 7.854900 6.292452 3.409363 2.483596 4.991608 7.941229 4.307717 3.041239 1.095043 0.000000 4.866680 5.514309 5.238490 4.227918 3.778501 5.462960 6.484819 6.050153 4.385722 3.584650 3.400883 1.394012 3.867609 2.413715 3.687801 1.398918 2.803343 6.209984 4.965571 2.422256 2.164675 3.896703 6.093377 7.254863 5.278125 3.411498 7.075777 2.755528 5.243261 5.747991 0.000000 4.848774 5.235172 4.806663 3.881287 3.935286 5.550371 6.157043 5.482712 3.938060 4.033487 3.386203 2.162511 4.444136 3.413466 4.544808 2.157922 3.898269 6.859594 5.886579 3.409355 2.483576 4.991598 6.915970 7.854914 6.292471 4.307709 7.941237 3.041244 5.748004 6.072625 1.095044 0.000000 4.661148 4.874336 4.031569 2.642405 3.507920 5.616255 5.941314 4.653700 2.222614 3.796494 2.278584 2.424569 2.424544 3.399200 3.399191 4.560094 4.668357 4.560051 4.668353 5.134008 5.357017 5.518383 5.133980 5.356977 5.518393 6.211428 6.211404 1.224927 3.252533 3.249837 3.252583 3.249913 0.000000 C17H14BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999993 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,31,29,5,4,14,15,12,13,28,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:33nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3HC3HH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s29;s12s16;s31;s28;/rC:-2.9295,.0003,-1.6853;-4.1422,0,-.9969;-4.1249,-.0002,.3941;-2.8998,-.0002,1.0496;-1.7481,.0003,-.9625;-2.8927,.0004,-2.7748;-5.0889,0,-1.5407;-5.0465,-.0004,.9765;-2.813,-.0003,2.1367;-.7664,.0004,-1.4403;-1.7417,.0001,.3801;.5797,-1.2412,.6367;.5798,1.2411,.6367;1.7366,-.7413,-.0013;1.7367,.7413,-.0013;1.3494,-3.4909,.1606;2.6917,-1.6019,-.5434;1.3494,3.4908,.1607;2.6917,1.6019,-.5433;2.4913,-2.9812,-.4598;1.2027,-4.5723,.2221;3.5883,-1.2086,-1.0301;2.4913,2.9811,-.4597;1.2028,4.5722,.2223;3.5883,1.2086,-1.0301;3.2327,-3.6646,-.8811;3.2327,3.6645,-.881;-.3179,0,1.1608;.3997,2.6216,.7079;-.4865,3.0363,1.1996;.3997,-2.6217,.7078;-.4866,-3.0364,1.1995;-.6009,0,2.3525; 0.4921981 0.3563465 0.2363993 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= 355 355 355 355 355 MxSgAt= 33 MxSgA2= 33. 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= 355 354 354 355 355 MxSgAt= 33 MxSgA2= 33. 1 -2.82015664e+00 -2.29219319e-02 -2.36839697e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 6 1 6 1 1 -0.024292645 -0.008688345 0.005868853 0.019288865 0.003099437 -0.001268077 -0.017340934 0.007751304 -0.001256748 0.024629032 0.029107531 -0.009692758 0.031105342 -0.033605747 0.005780126 -0.000466756 -0.000271194 0.000504001 -0.000342931 -0.000027812 -0.000186536 -0.000205120 0.000250815 -0.000452085 0.001991489 -0.000200296 -0.001295255 0.002009636 -0.000317517 -0.000000736 -0.099923099 0.000832433 -0.033276372 0.004108524 -0.009132120 -0.028310766 0.002833117 0.007223540 -0.019699108 -0.001646523 0.009959096 0.000026917 -0.001104277 -0.009218869 -0.001906073 -0.001871673 0.001073985 0.001728179 0.000202936 -0.005883824 0.002182782 -0.001929084 -0.001364046 0.001109401 0.000203724 0.005508340 0.002038334 0.003279343 0.001467675 -0.000142414 -0.000017850 -0.000392040 -0.000213761 0.000081894 0.000212870 -0.000014547 0.003356044 -0.001381698 0.000012186 -0.000003243 0.000410012 -0.000128786 0.000128668 -0.000159858 -0.000044951 0.000064894 -0.000104780 -0.000266426 0.000089748 0.000127005 -0.000243381 0.040356454 0.001015306 0.038919481 0.002671328 0.000976242 -0.000059515 -0.000541448 0.001155697 -0.000562739 0.002722302 -0.000082277 0.001659838 -0.000918025 -0.001051563 -0.001073997 0.011480265 0.001710700 0.040264936 0.099923099 0.015178368 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -735.108153227563 -735.108153952016 -0.000000724454 -735.108154015134 -0.000000063118 -735.108154017535 -0.000000002401 -735.108154018124 -0.000000000589 -735.108154018130 -0.000000000006 -735.108154018139 -0.000000000009 -735.108154018 7 7.267839589719e+02 -4.232220632602e+03 1.504707470589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572603120 LenY= 1572476654 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT8402.100S Tue Sep 3 13:47:56 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C H H H H H N C C C C C C C C C H H C H H H H B C H C H H -0.039407 0.038486 -0.040060 0.113896 0.103218 0.054556 0.054859 0.054891 0.078017 0.076839 -0.063666 0.062704 0.065755 0.028260 0.021806 -0.005094 -0.068047 -0.004310 -0.065716 -0.028361 0.003579 -0.003341 -0.029893 0.003353 -0.003899 0.005601 0.005363 -0.209272 -0.099005 -0.019108 -0.097699 -0.020560 0.026256 -0.00000 -14.53300 -10.38609 -10.38386 -10.36584 -10.35430 -10.35312 -10.28266 -10.28265 -10.28111 -10.28100 -10.28081 -10.28081 -10.27940 -10.27925 -10.27865 -10.27863 -10.25397 -10.25390 -6.80600 -1.10998 -0.95120 -0.94052 -0.91503 -0.90696 -0.85013 -0.81959 -0.80702 -0.77993 -0.77639 -0.76916 -0.70215 -0.69279 -0.67053 -0.64353 -0.63664 -0.62523 -0.60757 -0.59436 -0.57881 -0.56282 -0.55992 -0.54650 -0.53533 -0.52326 -0.49888 -0.49506 -0.49352 -0.48755 -0.48136 -0.46342 -0.45698 -0.45248 -0.43005 -0.42246 -0.41596 -0.40391 -0.39223 -0.38857 -0.36191 -0.34319 -0.34090 -0.30510 -0.30342 -0.26698 -0.01455 0.01138 0.04807 0.06346 0.09843 0.11698 0.12822 0.15367 0.16166 0.16526 0.17137 0.17466 0.18585 0.19769 0.20563 0.20591 0.21323 0.22477 0.22503 0.23149 0.25873 0.27511 0.28457 0.29038 0.30240 0.30743 0.32261 0.33122 0.33426 0.34963 0.35906 0.36612 0.36722 0.38691 0.39581 0.39614 0.40251 0.41389 0.43183 0.44893 0.45280 0.45596 0.45818 0.46698 0.46995 0.48400 0.49614 0.49706 0.51056 0.51990 0.52091 0.52529 0.52906 0.54627 0.55076 0.55819 0.57259 0.57452 0.58640 0.58866 0.59001 0.59759 0.60052 0.60407 0.61024 0.61888 0.62486 0.63508 0.64323 0.67079 0.67479 0.68029 0.68769 0.69263 0.69766 0.70798 0.71060 0.73766 0.73807 0.74658 0.75284 0.75530 0.76129 0.76762 0.77586 0.77830 0.78687 0.78766 0.79212 0.79452 0.79534 0.80662 0.81251 0.81906 0.82536 0.83503 0.83736 0.84619 0.85478 0.85517 0.86696 0.87125 0.88432 0.89362 0.90224 0.92068 0.92890 0.94398 0.96852 0.99740 1.00102 1.02212 1.02515 1.03867 1.04498 1.07352 1.09897 1.10993 1.11177 1.16143 1.16924 1.20636 1.20814 1.23134 1.23548 1.23885 1.26804 1.27940 1.29231 1.30777 1.31870 1.32225 1.33385 1.35609 1.36001 1.36630 1.36896 1.37534 1.37685 1.37845 1.40934 1.42522 1.43028 1.44156 1.45861 1.46267 1.49193 1.50838 1.55441 1.55679 1.56144 1.62182 1.67360 1.67393 1.69671 1.70565 1.72326 1.74601 1.75662 1.76680 1.77663 1.78384 1.79831 1.80128 1.80135 1.81594 1.81916 1.81986 1.83057 1.83285 1.84213 1.84876 1.85012 1.86366 1.87373 1.88494 1.89848 1.90622 1.91321 1.91632 1.92321 1.95330 1.97232 1.97525 1.97723 1.97834 2.02266 2.02343 2.03615 2.04085 2.04590 2.04794 2.05865 2.06452 2.06707 2.08375 2.10498 2.11646 2.11861 2.13074 2.13845 2.16570 2.17365 2.17987 2.18877 2.19519 2.21087 2.24273 2.24803 2.27816 2.28274 2.29269 2.30203 2.33532 2.34762 2.34903 2.36121 2.38340 2.39016 2.40667 2.41310 2.42186 2.42790 2.43824 2.44113 2.45294 2.45757 2.49649 2.49983 2.50841 2.55273 2.55971 2.60246 2.65257 2.66160 2.66325 2.67647 2.70303 2.71484 2.72389 2.73671 2.74361 2.76137 2.76307 2.77836 2.78528 2.80075 2.80943 2.83405 2.84361 2.85155 2.86643 2.93593 2.94505 2.96384 2.98691 3.02011 3.02868 3.05844 3.08468 3.10112 3.17042 3.17634 3.17832 3.19200 3.22999 3.28966 3.38086 3.43230 3.64593 3.72549 3.75898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C H H H H H N C C C C C C C C C H H C H H H H B C H C H H -0.038259 0.055474 -0.057287 0.118898 0.140701 0.058299 0.057704 0.056844 0.076202 0.094389 -0.124002 -0.006624 -0.006703 0.032554 0.032567 -0.009501 -0.067278 -0.009501 -0.067274 -0.023177 0.005935 -0.005066 -0.023180 0.005936 -0.005065 0.007486 0.007486 -0.029437 -0.080100 -0.005880 -0.080105 -0.005883 -0.106150 -0.00000 -2.73318256e+00 4.53432056e-05 -1.06962085e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9471 0.0001 -2.7187 7.4601 -84.5473 -111.7901 -109.2178 0.0007 -2.8465 -0.0015 17.3044 -9.9383 -7.3661 0.0007 -2.8465 -0.0015 -109.9119 -0.0004 -22.2155 5.3638 -0.0049 -22.9585 -31.8050 0.0020 -1.5375 0.0044 -2963.7790 -2403.0244 -563.2391 0.0258 -33.0286 0.0015 0.0051 21.2697 -0.0113 -1024.4161 -610.9659 -554.2670 -0.0145 -39.2469 -0.0028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -735.108154 4.169E-9 4.568E-6 12.6488936,-7.2889156,-5.359978,1.1049798,-2.68752,-0.4035034 C01 [X(C17H14B1N1)] -2.7712081 0.0510285 -0.9654934 0.000001586 0.000000112 -0.000000645 -0.000000132 0.000000249 -0.000000301 -0.000002248 -0.000000305 -0.000001754 0.000000867 0.000001082 -0.000002244 0.000002532 0.000000758 -0.000002836 0.000000471 0.000000193 -0.000000901 0.000000256 0.000000517 -0.000001565 -0.000000471 0.000000427 -0.000001871 -0.000000948 -0.000000496 -0.000000460 -0.000000283 -0.000000809 0.000000284 -0.000025421 -0.000004062 -0.000006022 0.000001714 0.000000748 -0.000001050 -0.000006721 -0.000005232 0.000003372 -0.000001147 -0.000003175 0.000001327 0.000003288 0.000003384 -0.000002272 0.000000456 0.000000136 0.000000156 0.000000765 0.000001407 0.000000959 0.000003191 0.000000429 -0.000001453 -0.000001405 -0.000003380 0.000002241 -0.000000980 -0.000000917 0.000001341 -0.000000084 -0.000000077 0.000000473 0.000000181 -0.000000566 0.000000714 -0.000001743 0.000002555 0.000002319 -0.000000539 -0.000000305 0.000000845 0.000000168 -0.000000028 0.000000806 0.000000712 0.000000186 0.000000871 0.000000491 -0.000000523 0.000000998 0.000030228 0.000011964 0.000007015 0.000000450 -0.000001152 0.000001436 -0.000000301 0.000000205 -0.000001004 -0.000001878 -0.000001462 0.000001584 -0.000000518 0.000000496 -0.000000526 -0.000002536 -0.000002359 -0.000001836 228.99959999999993 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,31,29,5,4,14,15,12,13,28,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:33nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3HC3HH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s29;s12s16;s31;s28;/rC:-2.9919,.133,-1.5053;-4.1761,-.0181,-.7846;-4.1045,-.2252,.5891;-2.8555,-.2743,1.1959;-1.7839,.0721,-.8306;-2.9977,.2972,-2.583;-5.1427,.0254,-1.2903;-5.0023,-.3488,1.1953;-2.7265,-.4331,2.267;-.8222,.1826,-1.3355;-1.7251,-.1282,.4957;.6457,-1.3005,.4848;.5607,1.152,.8585;1.759,-.6656,-.109;1.7082,.7993,.1142;1.4728,-3.4217,-.35;2.7211,-1.397,-.806;1.2336,3.4763,.7011;2.6114,1.7684,-.3237;2.5715,-2.7802,-.9244;1.3658,-4.5051,-.4471;3.5841,-.9002,-1.2577;2.3672,3.1107,-.0267;1.0525,4.5298,.9296;3.5012,1.4881,-.8938;3.3189,-3.363,-1.4683;3.0678,3.8782,-.3649;-.2728,-.1881,1.2194;.3363,2.4981,1.1427;-.5438,2.7993,1.7205;.5159,-2.6822,.3533;-.3357,-3.2005,.8062;-.509,-.3772,2.4064; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 93 C1[X(C17H14BN)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 0 228.99959999999993 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,31,29,5,4,14,15,12,13,28,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:33nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3HC3HH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s29;s12s16;s31;s28;/rC:-2.9919,.133,-1.5053;-4.1761,-.0181,-.7846;-4.1045,-.2252,.5891;-2.8555,-.2743,1.1959;-1.7839,.0721,-.8306;-2.9977,.2972,-2.583;-5.1427,.0254,-1.2903;-5.0023,-.3488,1.1953;-2.7265,-.4331,2.267;-.8222,.1826,-1.3355;-1.7251,-.1282,.4957;.6457,-1.3005,.4848;.5607,1.152,.8585;1.759,-.6656,-.109;1.7082,.7993,.1142;1.4728,-3.4217,-.35;2.7211,-1.397,-.806;1.2336,3.4763,.7011;2.6114,1.7684,-.3237;2.5715,-2.7802,-.9244;1.3658,-4.5051,-.4471;3.5841,-.9002,-1.2577;2.3672,3.1107,-.0267;1.0525,4.5298,.9296;3.5012,1.4881,-.8938;3.3189,-3.363,-1.4683;3.0678,3.8782,-.3649;-.2728,-.1881,1.2194;.3363,2.4981,1.1427;-.5438,2.7993,1.7205;.5159,-2.6822,.3533;-.3357,-3.2005,.8062;-.509,-.3772,2.4064; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_HAT_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 31 2 5 6 3 7 4 8 9 11 10 11 28 14 28 31 15 28 29 15 17 19 20 21 31 20 22 23 24 29 23 25 26 27 33 30 32 1.3945 1.385 1.0902 1.3911 1.0918 1.3894 1.0902 1.0905 1.3377 1.0917 1.3426 1.6238 1.4126 1.6189 1.394 1.4126 1.6189 1.394 1.4826 1.3951 1.3952 1.3959 1.093 1.3989 1.3963 1.0934 1.3959 1.093 1.3989 1.3963 1.0934 1.0928 1.0928 1.2249 1.095 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 13 18 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 31 31 31 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 31 31 28 29 29 15 17 17 14 19 19 21 31 31 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 33 13 33 33 18 30 30 16 32 32 118.9605 121.5144 119.525 118.8679 120.5383 120.5938 118.8646 121.5727 119.5627 122.7117 121.8162 115.4721 122.5873 121.7297 115.683 119.7611 121.2289 119.0101 109.2123 118.6359 132.1515 109.2123 118.6368 132.1505 110.722 121.1902 128.0842 110.7218 121.19 128.0845 119.737 120.1533 120.1088 119.1959 120.8265 119.9777 119.7365 120.1533 120.1093 119.1954 120.8269 119.9777 120.3131 119.8673 119.8196 120.3135 119.867 119.8194 109.3025 109.3 105.377 100.1099 116.3024 116.2991 120.5088 120.1639 119.3263 120.5095 120.164 119.3255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 31 31 14 14 14 31 31 31 14 14 28 28 28 28 29 29 15 15 15 29 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 31 31 20 20 21 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 31 31 31 31 15 15 15 15 28 28 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 31 31 31 31 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 33 12 13 33 15 17 15 17 11 13 33 11 13 33 16 32 16 32 14 19 14 19 11 12 33 11 12 33 18 30 18 30 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 32 12 32 16 26 16 26 19 27 19 27 13 30 13 30 18 27 18 27 0.0006 -179.9995 -179.9996 0.0003 -179.9994 0.0002 0.0008 -179.9997 -0.0008 179.9997 179.9993 -0.0002 180.0 0.0003 -0.0005 179.9998 0.0004 -179.9959 -179.9993 0.0044 -0.0006 179.9957 179.9989 -0.0048 125.6661 -125.6879 -0.0137 -54.3302 54.3158 179.9901 -0.9536 179.6902 178.8465 -0.5097 116.108 1.3887 -124.7792 -63.6554 -178.3747 55.4574 0.1735 179.809 179.9189 -0.4456 0.9525 -179.6927 -178.8452 0.5096 -116.1095 -1.3883 124.7818 63.6511 178.3723 -55.4576 -0.1735 -179.809 -179.9159 0.4486 0.0007 -179.2981 179.301 0.0022 0.4658 -179.5953 -178.7691 1.1697 -0.4657 179.5958 178.7676 -1.1709 -179.9071 0.0214 -0.2452 179.6832 0.198 -179.4405 179.8586 0.2201 -0.0842 179.9872 179.9764 0.0478 179.9073 -0.0214 0.2452 -179.6836 -0.1979 179.4406 -179.8588 -0.2203 0.0842 -179.987 -179.9768 -0.048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00088 0.00548 0.00794 0.01124 0.01277 0.01496 0.01705 0.01744 0.01797 0.01812 0.01847 0.01918 0.02153 0.02244 0.02307 0.02356 0.02475 0.02525 0.02584 0.02604 0.02620 0.02765 0.02898 0.02926 0.03031 0.03038 0.03116 0.03144 0.03745 0.03964 0.06404 0.09378 0.10828 0.10903 0.11030 0.11155 0.11418 0.11596 0.12042 0.12164 0.12193 0.12213 0.12293 0.12555 0.13230 0.14202 0.15260 0.16862 0.18375 0.18741 0.19307 0.19325 0.19341 0.19396 0.19526 0.19761 0.20483 0.21350 0.21898 0.22412 0.22821 0.27813 0.28326 0.29925 0.31450 0.35405 0.35568 0.35851 0.36048 0.36127 0.36142 0.36332 0.36348 0.36716 0.36832 0.36890 0.37052 0.37119 0.37257 0.40383 0.42646 0.42663 0.44656 0.45704 0.47161 0.47578 0.48618 0.49031 0.51060 0.51958 0.52145 0.53521 0.57256 Angle between quadratic step and forces= 62.89 degrees. 1 2 0.00010800 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.63519 2.61726 2.06010 2.62874 2.06315 2.62565 2.06027 2.06081 2.52793 2.06307 2.53714 3.06849 2.66938 3.05921 2.63430 2.66936 3.05925 2.63430 2.80177 2.63645 2.63646 2.63788 2.06555 2.64357 2.63857 2.06617 2.63789 2.06555 2.64357 2.63856 2.06617 2.06511 2.06511 2.31478 2.06933 2.06933 2.07625 2.12083 2.08611 2.07464 2.10379 2.10476 2.07458 2.12184 2.08676 2.14172 2.12609 2.01537 2.13955 2.12458 2.01905 2.09023 2.11584 2.07712 1.90611 2.07059 2.30648 1.90611 2.07060 2.30646 1.93246 2.11517 2.23549 1.93246 2.11516 2.23550 2.08980 2.09707 2.09629 2.08036 2.10882 2.09401 2.08980 2.09707 2.09630 2.08035 2.10883 2.09401 2.09986 2.09208 2.09125 2.09987 2.09207 2.09124 1.90769 1.90764 1.83918 1.74725 2.02986 2.02980 2.10328 2.09726 2.08264 2.10329 2.09726 2.08262 0.00001 -3.14158 -3.14159 0.00001 -3.14158 0.00000 0.00001 -3.14159 -0.00001 3.14159 3.14158 -0.00000 3.14159 0.00001 -0.00001 3.14159 0.00001 -3.14152 -3.14158 0.00008 -0.00001 3.14152 3.14157 -0.00008 2.19329 -2.19367 -0.00024 -0.94824 0.94799 3.14142 -0.01664 3.13619 3.12146 -0.00890 2.02647 0.02424 -2.17781 -1.11100 -3.11323 0.96791 0.00303 3.13826 3.14018 -0.00778 0.01662 -3.13623 -3.12144 0.00889 -2.02649 -0.02423 2.17785 1.11092 3.11318 -0.96792 -0.00303 -3.13826 -3.14013 0.00783 0.00001 -3.12934 3.12939 0.00004 0.00813 -3.13453 -3.12011 0.02042 -0.00813 3.13454 3.12008 -0.02044 -3.13997 0.00037 -0.00428 3.13606 0.00346 -3.13183 3.13913 0.00384 -0.00147 3.14137 3.14118 0.00084 3.13997 -0.00037 0.00428 -3.13607 -0.00345 3.13183 -3.13913 -0.00384 0.00147 -3.14137 -3.14119 -0.00084 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00020 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 0.00001 -0.00007 0.00002 0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00001 -0.00007 0.00001 0.00007 0.00002 0.00008 0.00017 0.00018 0.00022 0.00011 0.00012 0.00016 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00012 -0.00001 -0.00001 -0.00012 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00000 0.00004 0.00001 0.00007 0.00008 0.00005 0.00012 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 -0.00005 -0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -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 0.00020 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 0.00001 -0.00007 0.00002 0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00001 -0.00007 0.00001 0.00007 0.00002 0.00008 0.00017 0.00018 0.00022 0.00011 0.00012 0.00016 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00012 -0.00001 -0.00001 -0.00012 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00000 0.00004 0.00001 0.00007 0.00008 0.00005 0.00012 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 -0.00005 -0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 2.63519 2.61726 2.06010 2.62874 2.06315 2.62565 2.06027 2.06081 2.52792 2.06307 2.53713 3.06870 2.66937 3.05920 2.63430 2.66937 3.05920 2.63430 2.80178 2.63645 2.63645 2.63788 2.06555 2.64357 2.63857 2.06617 2.63788 2.06555 2.64357 2.63857 2.06617 2.06511 2.06511 2.31477 2.06933 2.06933 2.07625 2.12082 2.08611 2.07464 2.10379 2.10476 2.07457 2.12184 2.08677 2.14172 2.12609 2.01537 2.13956 2.12458 2.01905 2.09023 2.11586 2.07709 1.90611 2.07060 2.30648 1.90611 2.07060 2.30648 1.93246 2.11517 2.23550 1.93246 2.11517 2.23550 2.08980 2.09707 2.09629 2.08035 2.10883 2.09400 2.08980 2.09707 2.09630 2.08035 2.10883 2.09400 2.09986 2.09208 2.09124 2.09986 2.09208 2.09124 1.90765 1.90765 1.83911 1.74727 2.02987 2.02987 2.10328 2.09726 2.08263 2.10328 2.09726 2.08263 -0.00000 3.14159 -3.14159 0.00000 -3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 3.14159 -0.00000 -0.00000 -3.14159 -0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 2.19346 -2.19349 -0.00002 -0.94813 0.94811 3.14158 -0.01663 3.13620 3.12147 -0.00889 2.02646 0.02422 -2.17793 -1.11100 -3.11323 0.96780 0.00303 3.13827 3.14017 -0.00777 0.01663 -3.13620 -3.12147 0.00889 -2.02646 -0.02422 2.17793 1.11100 3.11323 -0.96780 -0.00303 -3.13827 -3.14017 0.00777 -0.00000 -3.12939 3.12939 0.00000 0.00812 -3.13454 -3.12013 0.02040 -0.00812 3.13454 3.12013 -0.02040 -3.13997 0.00037 -0.00428 3.13607 0.00345 -3.13184 3.13912 0.00383 -0.00147 3.14137 3.14119 0.00084 3.13997 -0.00037 0.00428 -3.13607 -0.00345 3.13184 -3.13912 -0.00383 0.00147 -3.14137 -3.14119 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000002 0.000680 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.691428e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 31 2 5 6 3 7 4 8 9 11 10 11 28 14 28 31 15 28 29 15 17 19 20 21 31 20 22 23 24 29 23 25 26 27 33 30 32 1.3945 1.385 1.0902 1.3911 1.0918 1.3894 1.0902 1.0905 1.3377 1.0917 1.3426 1.6238 1.4126 1.6189 1.394 1.4126 1.6189 1.394 1.4826 1.3951 1.3952 1.3959 1.093 1.3989 1.3963 1.0934 1.3959 1.093 1.3989 1.3963 1.0934 1.0928 1.0928 1.2249 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 13 18 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 31 31 31 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 31 31 28 29 29 15 17 17 14 19 19 21 31 31 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 33 13 33 33 18 30 30 16 32 32 118.9605 121.5144 119.525 118.8679 120.5383 120.5938 118.8646 121.5727 119.5627 122.7117 121.8162 115.4721 122.5873 121.7297 115.683 119.7611 121.2289 119.0101 109.2123 118.6359 132.1515 109.2123 118.6368 132.1505 110.722 121.1902 128.0842 110.7218 121.19 128.0845 119.737 120.1533 120.1088 119.1959 120.8265 119.9777 119.7365 120.1533 120.1093 119.1954 120.8269 119.9777 120.3131 119.8673 119.8196 120.3135 119.867 119.8194 109.3025 109.3 105.377 100.1099 116.3024 116.2991 120.5088 120.1639 119.3263 120.5095 120.164 119.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 31 31 14 14 14 31 31 31 14 14 28 28 28 28 29 29 15 15 15 29 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 31 31 20 20 21 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 31 31 31 31 15 15 15 15 28 28 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 31 31 31 31 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 33 12 13 33 15 17 15 17 11 13 33 11 13 33 16 32 16 32 14 19 14 19 11 12 33 11 12 33 18 30 18 30 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 32 12 32 16 26 16 26 19 27 19 27 13 30 13 30 18 27 18 0.0006 180.0005 -179.9996 0.0003 -179.9994 0.0002 0.0008 180.0003 -0.0008 179.9997 -180.0007 -0.0002 180.0 0.0003 -0.0005 -180.0002 0.0004 -179.9959 -179.9993 0.0044 -0.0006 179.9957 179.9989 -0.0048 125.6661 -125.6879 -0.0137 -54.3302 54.3158 179.9901 -0.9536 179.6902 178.8465 -0.5097 116.108 1.3887 -124.7792 -63.6554 -178.3747 55.4574 0.1735 179.809 179.9189 -0.4456 0.9525 -179.6927 -178.8452 0.5096 -116.1095 -1.3883 124.7818 63.6511 178.3723 -55.4576 -0.1735 -179.809 -179.9159 0.4486 0.0007 -179.2981 179.301 0.0022 0.4658 -179.5953 -178.7691 1.1697 -0.4657 179.5958 178.7676 -1.1709 -179.9071 0.0214 -0.2452 179.6832 0.198 -179.4405 179.8586 0.2201 -0.0842 179.9872 179.9764 0.0478 179.9073 -0.0214 0.2452 -179.6836 -0.1979 179.4406 -179.8588 -0.2203 0.0842 -179.987 -179.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 355 A 336 A 336 573 355 64 64 1265.6455036762 33 33 33 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 -0.0244546525 0.000000 1.394482 0.000000 2.398483 1.391071 0.000000 2.735057 2.394095 1.389434 0.000000 1.384996 2.394398 2.736712 2.318425 0.000000 1.090157 2.173082 3.400024 3.824439 2.143546 0.000000 2.164185 1.091769 2.161700 3.391469 3.390473 2.519088 0.000000 3.400996 2.170681 1.090249 2.148005 3.826176 4.325621 2.517582 0.000000 3.823746 3.403794 2.181163 1.090532 3.277078 4.912157 4.324685 2.516859 0.000000 2.176882 3.404767 3.826762 3.278862 1.091731 2.510383 4.323577 4.915296 4.121125 0.000000 2.382568 2.767405 2.383234 1.337723 1.342595 3.358320 3.859174 3.358251 2.057563 2.065170 0.000000 4.387159 5.148347 4.871534 3.717175 3.084965 5.023725 6.197929 5.771453 3.911585 2.769058 2.644848 0.000000 4.387070 5.148383 4.871655 3.717298 3.084801 5.023577 6.197978 5.771632 3.911778 2.768708 2.644822 2.482257 0.000000 5.015831 6.008459 5.921392 4.811464 3.690116 5.447360 7.036109 6.893231 5.081327 2.981010 3.576835 1.412573 2.382352 0.000000 5.015776 6.008469 5.921446 4.811516 3.690028 5.447270 7.036127 6.893315 5.081413 2.980810 3.576819 2.382363 1.412563 1.482634 0.000000 5.822719 6.609358 6.496676 5.570526 4.800364 6.229083 7.518756 7.331924 5.780551 4.385087 4.667901 2.424935 4.817747 2.781397 4.252940 0.000000 5.955551 7.033766 7.064669 6.030545 4.738550 6.223564 8.006102 8.047036 6.328482 3.915444 4.803489 2.446024 3.733027 1.395150 2.587745 2.421899 0.000000 5.822451 6.609354 6.496862 5.570702 4.800004 6.228663 7.518783 7.332251 5.780878 4.384409 4.667808 4.817748 2.424926 4.252940 2.781398 6.981714 5.313500 0.000000 5.955427 7.033764 7.064752 6.030627 4.738382 6.223364 8.006111 8.047178 6.328630 3.915091 4.803453 3.733044 2.446017 2.587753 1.395155 5.313503 3.203753 2.421907 0.000000 6.306786 7.292394 7.306746 6.342552 5.207068 6.575489 8.216705 8.232041 6.615345 4.523742 5.245066 2.807826 4.762752 2.407586 3.825753 1.395905 1.396270 6.601190 4.588175 0.000000 6.451481 7.138648 7.022607 6.198362 5.569440 6.831120 7.974810 7.779780 6.379269 5.248927 5.440654 3.414162 5.861363 3.874428 5.345017 1.093043 3.409719 8.064694 6.397113 2.157992 0.000000 6.661220 7.824454 7.936056 6.919558 5.471951 6.819770 8.775755 8.946845 7.243301 4.538015 5.644259 3.439573 4.222645 2.169162 2.879080 3.411610 1.093369 5.339990 2.989923 2.161164 4.309650 0.000000 6.306561 7.292380 7.306881 6.342681 5.206773 6.575133 8.216714 8.232285 6.615590 4.523167 5.244991 4.762756 2.807811 3.825753 2.407583 6.601187 4.588171 1.395909 1.396267 5.962309 7.692820 4.368395 0.000000 6.451166 7.138647 7.022839 6.198576 5.569035 6.830619 7.974847 7.780191 6.379666 5.248185 5.440555 5.861365 3.414160 5.345017 3.874430 8.064696 6.397109 1.093043 3.409721 7.692822 9.144540 6.377891 2.157991 0.000000 6.661125 7.824444 7.936108 6.919613 5.471834 6.819617 8.775752 8.946939 7.243404 4.537776 5.644236 4.222673 3.439568 2.879100 2.169171 5.340001 2.989937 3.411616 1.093369 4.368409 6.377905 2.417236 2.161162 4.309648 0.000000 7.214580 8.235998 8.317890 7.400168 6.184280 7.385074 9.116595 9.242426 7.686645 5.453260 6.305874 3.900612 5.779908 3.399606 4.735362 2.159193 2.159011 7.472061 5.304893 1.092809 2.482286 2.486007 6.700185 8.554697 4.888393 0.000000 7.214327 8.235973 8.318029 7.400300 6.183967 7.384671 9.116593 9.242687 7.686903 5.452665 6.305792 5.779916 3.900597 4.735365 3.399604 7.472061 5.304894 2.159195 2.159008 6.700189 8.554697 4.888386 1.092810 2.482279 2.486002 7.329085 0.000000 3.862715 4.390992 3.883404 2.584280 2.560023 4.703064 5.482735 4.732237 2.679220 2.639502 1.623776 1.618867 1.618885 2.474086 2.474093 3.995762 3.811495 3.995768 3.811508 4.405070 4.909063 4.638825 4.405075 4.909074 4.638842 5.495859 5.495864 0.000000 4.866462 5.514327 5.238679 4.228104 3.778177 5.462625 6.484863 6.050465 4.386052 3.584047 3.400801 3.867607 1.394014 3.687800 2.413720 6.209987 4.965567 1.398916 2.803354 6.093381 7.254863 5.278112 2.422257 2.164679 3.896713 7.075778 3.411497 2.755536 0.000000 4.848521 5.235192 4.806896 3.881511 3.934924 5.549993 6.157098 5.483104 3.938471 4.032865 3.386099 4.444119 2.162512 4.544798 3.413467 6.859585 5.886565 2.157928 3.898280 6.915964 7.854900 6.292452 3.409363 2.483596 4.991608 7.941229 4.307717 3.041239 1.095043 0.000000 4.866680 5.514309 5.238490 4.227918 3.778501 5.462960 6.484819 6.050153 4.385722 3.584650 3.400883 1.394012 3.867609 2.413715 3.687801 1.398918 2.803343 6.209984 4.965571 2.422256 2.164675 3.896703 6.093377 7.254863 5.278125 3.411498 7.075777 2.755528 5.243261 5.747991 0.000000 4.848774 5.235172 4.806663 3.881287 3.935286 5.550371 6.157043 5.482712 3.938060 4.033487 3.386203 2.162511 4.444136 3.413466 4.544808 2.157922 3.898269 6.859594 5.886579 3.409355 2.483576 4.991598 6.915970 7.854914 6.292471 4.307709 7.941237 3.041244 5.748004 6.072625 1.095044 0.000000 4.661148 4.874336 4.031569 2.642405 3.507920 5.616255 5.941314 4.653700 2.222614 3.796494 2.278584 2.424569 2.424544 3.399200 3.399191 4.560094 4.668357 4.560051 4.668353 5.134008 5.357017 5.518383 5.133980 5.356977 5.518393 6.211428 6.211404 1.224927 3.252533 3.249837 3.252583 3.249913 0.000000 C17H14BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999993 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,31,29,5,4,14,15,12,13,28,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:33nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3HC3HH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s29;s12s16;s31;s28;/rC:-2.9295,.0003,-1.6853;-4.1422,0,-.9969;-4.1249,-.0002,.3941;-2.8998,-.0002,1.0496;-1.7481,.0003,-.9625;-2.8927,.0004,-2.7748;-5.0889,0,-1.5407;-5.0465,-.0004,.9765;-2.813,-.0003,2.1367;-.7664,.0004,-1.4403;-1.7417,.0001,.3801;.5797,-1.2412,.6367;.5798,1.2411,.6367;1.7366,-.7413,-.0013;1.7367,.7413,-.0013;1.3494,-3.4909,.1606;2.6917,-1.6019,-.5434;1.3494,3.4908,.1607;2.6917,1.6019,-.5433;2.4913,-2.9812,-.4598;1.2027,-4.5723,.2221;3.5883,-1.2086,-1.0301;2.4913,2.9811,-.4597;1.2028,4.5722,.2223;3.5883,1.2086,-1.0301;3.2327,-3.6646,-.8811;3.2327,3.6645,-.881;-.3179,0,1.1608;.3997,2.6216,.7079;-.4865,3.0363,1.1996;.3997,-2.6217,.7078;-.4866,-3.0364,1.1995;-.6009,0,2.3525; 0.4921981 0.3563465 0.2363993 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= 355 354 355 355 355 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -735.108154018147 -735.108154018 1 7.267839588191e+02 -4.232220624930e+03 1.504707463069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572603120 LenY= 1572476654 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. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.23D+02 6.85D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.38D+01 7.62D-01. 99 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 2.81D-01 1.09D-01. 99 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.72D-03 7.95D-03. 99 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 3.66D-05 9.29D-04. 99 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.78D-07 8.14D-05. 95 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.07D-09 5.87D-06. 45 vectors produced by pass 7 Test12= 1.74D-14 1.00D-09 XBig12= 4.61D-12 2.09D-07. 3 vectors produced by pass 8 Test12= 1.74D-14 1.00D-09 XBig12= 2.43D-14 1.48D-08. 1 vectors produced by pass 9 Test12= 1.74D-14 1.00D-09 XBig12= 1.60D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 738 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.483 0.003 224.416 -27.938 -0.003 139.656 247.033 0.004 239.142 -41.296 -0.005 184.790 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3750.400S Tue Sep 3 13:53:19 2024 -14.53300 -10.38609 -10.38386 -10.36584 -10.35430 -10.35312 -10.28266 -10.28265 -10.28111 -10.28100 -10.28081 -10.28081 -10.27940 -10.27925 -10.27865 -10.27863 -10.25397 -10.25390 -6.80600 -1.10998 -0.95120 -0.94052 -0.91503 -0.90696 -0.85013 -0.81959 -0.80702 -0.77993 -0.77639 -0.76916 -0.70215 -0.69279 -0.67053 -0.64353 -0.63664 -0.62523 -0.60757 -0.59436 -0.57881 -0.56282 -0.55992 -0.54650 -0.53533 -0.52326 -0.49888 -0.49506 -0.49352 -0.48755 -0.48136 -0.46342 -0.45698 -0.45248 -0.43005 -0.42246 -0.41596 -0.40391 -0.39223 -0.38857 -0.36191 -0.34319 -0.34090 -0.30510 -0.30342 -0.26698 -0.01455 0.01138 0.04807 0.06346 0.09843 0.11698 0.12822 0.15367 0.16166 0.16526 0.17137 0.17466 0.18585 0.19769 0.20563 0.20591 0.21323 0.22477 0.22503 0.23149 0.25873 0.27511 0.28457 0.29038 0.30240 0.30743 0.32261 0.33122 0.33426 0.34963 0.35906 0.36612 0.36722 0.38691 0.39581 0.39614 0.40251 0.41389 0.43183 0.44893 0.45280 0.45596 0.45818 0.46698 0.46995 0.48400 0.49614 0.49706 0.51056 0.51990 0.52091 0.52529 0.52906 0.54627 0.55076 0.55819 0.57259 0.57452 0.58640 0.58866 0.59001 0.59759 0.60052 0.60407 0.61024 0.61888 0.62486 0.63508 0.64323 0.67079 0.67479 0.68029 0.68769 0.69263 0.69766 0.70798 0.71060 0.73766 0.73807 0.74658 0.75284 0.75530 0.76129 0.76762 0.77586 0.77830 0.78687 0.78766 0.79212 0.79452 0.79534 0.80662 0.81251 0.81906 0.82536 0.83503 0.83736 0.84619 0.85478 0.85517 0.86696 0.87125 0.88432 0.89362 0.90224 0.92068 0.92890 0.94398 0.96852 0.99740 1.00102 1.02212 1.02515 1.03867 1.04498 1.07352 1.09897 1.10993 1.11177 1.16143 1.16924 1.20636 1.20814 1.23134 1.23548 1.23885 1.26804 1.27940 1.29231 1.30777 1.31870 1.32225 1.33385 1.35609 1.36001 1.36630 1.36896 1.37534 1.37685 1.37845 1.40934 1.42522 1.43028 1.44156 1.45861 1.46267 1.49193 1.50838 1.55441 1.55679 1.56144 1.62182 1.67360 1.67393 1.69671 1.70565 1.72326 1.74601 1.75662 1.76680 1.77663 1.78384 1.79831 1.80128 1.80135 1.81594 1.81916 1.81986 1.83057 1.83285 1.84213 1.84876 1.85012 1.86366 1.87373 1.88494 1.89848 1.90622 1.91321 1.91632 1.92321 1.95330 1.97232 1.97525 1.97723 1.97834 2.02266 2.02343 2.03615 2.04085 2.04590 2.04794 2.05865 2.06452 2.06707 2.08375 2.10498 2.11646 2.11861 2.13074 2.13845 2.16570 2.17365 2.17987 2.18877 2.19519 2.21087 2.24273 2.24803 2.27816 2.28274 2.29269 2.30203 2.33532 2.34762 2.34903 2.36121 2.38340 2.39016 2.40667 2.41310 2.42186 2.42790 2.43824 2.44113 2.45294 2.45757 2.49649 2.49983 2.50841 2.55273 2.55971 2.60246 2.65257 2.66160 2.66325 2.67647 2.70303 2.71484 2.72389 2.73671 2.74361 2.76137 2.76307 2.77836 2.78528 2.80075 2.80943 2.83405 2.84361 2.85155 2.86643 2.93593 2.94505 2.96384 2.98691 3.02011 3.02868 3.05844 3.08468 3.10112 3.17042 3.17634 3.17832 3.19200 3.22999 3.28966 3.38086 3.43230 3.64593 3.72549 3.75898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C H H H H H N C C C C C C C C C H H C H H H H B C H C H H -0.038259 0.055474 -0.057287 0.118898 0.140701 0.058299 0.057704 0.056844 0.076202 0.094389 -0.124002 -0.006624 -0.006703 0.032553 0.032566 -0.009501 -0.067278 -0.009501 -0.067274 -0.023176 0.005935 -0.005066 -0.023180 0.005936 -0.005065 0.007486 0.007486 -0.029437 -0.080100 -0.005880 -0.080105 -0.005883 -0.106150 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 12 13 14 15 16 17 18 19 20 23 28 29 31 C C C C C N C C C C C C C C C C B C C 0.020040 0.113179 -0.000444 0.195100 0.235090 -0.124002 -0.006624 -0.006703 0.032553 0.032566 -0.003566 -0.072344 -0.003566 -0.072339 -0.015690 -0.015694 -0.135588 -0.085980 -0.085988 0.00000 -2.73318229e+00 4.38969437e-05 -1.06962123e+00 2.26482627e+02 2.98297856e-03 2.24416059e+02 -2.79381132e+01 -2.81075587e-03 1.39655886e+02 -6.0305 -0.0006 0.0004 0.0007 1.7019 6.9725 21.6399 49.5279 51.2296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6072 49.5275 51.2228 92.0545 129.0467 195.0207 197.3929 221.7919 286.3434 292.7348 405.9077 409.7105 430.5267 448.3752 461.3458 466.7313 507.3764 583.1551 595.0101 605.9481 639.1422 656.0581 669.4621 713.3428 721.1310 750.7605 763.0459 770.6125 780.2868 807.0164 808.8972 842.2361 842.9134 899.1116 908.6342 915.9093 982.7308 985.2469 992.2599 1003.5135 1024.6744 1025.8486 1028.3941 1032.8978 1048.2221 1050.0353 1065.2770 1067.6658 1072.8343 1080.7658 1107.9728 1120.2929 1126.7831 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AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,31,29,5,4,14,15,12,13,28,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:33nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3HC3HH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s29;s12s16;s31;s28;/rC:-2.9919,.133,-1.5053;-4.1761,-.0181,-.7846;-4.1045,-.2252,.5891;-2.8555,-.2743,1.1959;-1.7839,.0721,-.8306;-2.9977,.2972,-2.583;-5.1427,.0254,-1.2903;-5.0023,-.3488,1.1953;-2.7265,-.4331,2.267;-.8222,.1826,-1.3355;-1.7251,-.1282,.4957;.6457,-1.3005,.4848;.5607,1.152,.8585;1.759,-.6656,-.109;1.7082,.7993,.1142;1.4728,-3.4217,-.35;2.7211,-1.397,-.806;1.2336,3.4763,.7011;2.6114,1.7684,-.3237;2.5715,-2.7802,-.9244;1.3658,-4.5051,-.4471;3.5841,-.9002,-1.2577;2.3672,3.1107,-.0267;1.0525,4.5298,.9296;3.5012,1.4881,-.8938;3.3189,-3.363,-1.4683;3.0678,3.8782,-.3649;-.2728,-.1881,1.2194;.3363,2.4981,1.1427;-.5438,2.7993,1.7205;.5159,-2.6822,.3533;-.3357,-3.2005,.8062;-.509,-.3772,2.4064; Gaussian 16 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C17H14BN)] RwB97XD def2TZVPP SP #pwB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999993 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,31,29,5,4,14,15,12,13,28,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:33nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3HC3HH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s29;s12s16;s31;s28;/rC:-2.9919,.133,-1.5053;-4.1761,-.0181,-.7846;-4.1045,-.2252,.5891;-2.8555,-.2743,1.1959;-1.7839,.0721,-.8306;-2.9977,.2972,-2.583;-5.1427,.0254,-1.2903;-5.0023,-.3488,1.1953;-2.7265,-.4331,2.267;-.8222,.1826,-1.3355;-1.7251,-.1282,.4957;.6457,-1.3005,.4848;.5607,1.152,.8585;1.759,-.6656,-.109;1.7082,.7993,.1142;1.4728,-3.4217,-.35;2.7211,-1.397,-.806;1.2336,3.4763,.7011;2.6114,1.7684,-.3237;2.5715,-2.7802,-.9244;1.3658,-4.5051,-.4471;3.5841,-.9002,-1.2577;2.3672,3.1107,-.0267;1.0525,4.5298,.9296;3.5012,1.4881,-.8938;3.3189,-3.363,-1.4683;3.0678,3.8782,-.3649;-.2728,-.1881,1.2194;.3363,2.4981,1.1427;-.5438,2.7993,1.7205;.5159,-2.6822,.3533;-.3357,-3.2005,.8062;-.509,-.3772,2.4064; chk=24_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_HAT_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 894 A 785 A 785 1207 894 64 64 1265.6455036762 33 33 33 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 -0.0244546525 0.000000 1.394482 0.000000 2.398483 1.391071 0.000000 2.735057 2.394095 1.389434 0.000000 1.384996 2.394398 2.736712 2.318425 0.000000 1.090157 2.173082 3.400024 3.824439 2.143546 0.000000 2.164185 1.091769 2.161700 3.391469 3.390473 2.519088 0.000000 3.400996 2.170681 1.090249 2.148005 3.826176 4.325621 2.517582 0.000000 3.823746 3.403794 2.181163 1.090532 3.277078 4.912157 4.324685 2.516859 0.000000 2.176882 3.404767 3.826762 3.278862 1.091731 2.510383 4.323577 4.915296 4.121125 0.000000 2.382568 2.767405 2.383234 1.337723 1.342595 3.358320 3.859174 3.358251 2.057563 2.065170 0.000000 4.387159 5.148347 4.871534 3.717175 3.084965 5.023725 6.197929 5.771453 3.911585 2.769058 2.644848 0.000000 4.387070 5.148383 4.871655 3.717298 3.084801 5.023577 6.197978 5.771632 3.911778 2.768708 2.644822 2.482257 0.000000 5.015831 6.008459 5.921392 4.811464 3.690116 5.447360 7.036109 6.893231 5.081327 2.981010 3.576835 1.412573 2.382352 0.000000 5.015776 6.008469 5.921446 4.811516 3.690028 5.447270 7.036127 6.893315 5.081413 2.980810 3.576819 2.382363 1.412563 1.482634 0.000000 5.822719 6.609358 6.496676 5.570526 4.800364 6.229083 7.518756 7.331924 5.780551 4.385087 4.667901 2.424935 4.817747 2.781397 4.252940 0.000000 5.955551 7.033766 7.064669 6.030545 4.738550 6.223564 8.006102 8.047036 6.328482 3.915444 4.803489 2.446024 3.733027 1.395150 2.587745 2.421899 0.000000 5.822451 6.609354 6.496862 5.570702 4.800004 6.228663 7.518783 7.332251 5.780878 4.384409 4.667808 4.817748 2.424926 4.252940 2.781398 6.981714 5.313500 0.000000 5.955427 7.033764 7.064752 6.030627 4.738382 6.223364 8.006111 8.047178 6.328630 3.915091 4.803453 3.733044 2.446017 2.587753 1.395155 5.313503 3.203753 2.421907 0.000000 6.306786 7.292394 7.306746 6.342552 5.207068 6.575489 8.216705 8.232041 6.615345 4.523742 5.245066 2.807826 4.762752 2.407586 3.825753 1.395905 1.396270 6.601190 4.588175 0.000000 6.451481 7.138648 7.022607 6.198362 5.569440 6.831120 7.974810 7.779780 6.379269 5.248927 5.440654 3.414162 5.861363 3.874428 5.345017 1.093043 3.409719 8.064694 6.397113 2.157992 0.000000 6.661220 7.824454 7.936056 6.919558 5.471951 6.819770 8.775755 8.946845 7.243301 4.538015 5.644259 3.439573 4.222645 2.169162 2.879080 3.411610 1.093369 5.339990 2.989923 2.161164 4.309650 0.000000 6.306561 7.292380 7.306881 6.342681 5.206773 6.575133 8.216714 8.232285 6.615590 4.523167 5.244991 4.762756 2.807811 3.825753 2.407583 6.601187 4.588171 1.395909 1.396267 5.962309 7.692820 4.368395 0.000000 6.451166 7.138647 7.022839 6.198576 5.569035 6.830619 7.974847 7.780191 6.379666 5.248185 5.440555 5.861365 3.414160 5.345017 3.874430 8.064696 6.397109 1.093043 3.409721 7.692822 9.144540 6.377891 2.157991 0.000000 6.661125 7.824444 7.936108 6.919613 5.471834 6.819617 8.775752 8.946939 7.243404 4.537776 5.644236 4.222673 3.439568 2.879100 2.169171 5.340001 2.989937 3.411616 1.093369 4.368409 6.377905 2.417236 2.161162 4.309648 0.000000 7.214580 8.235998 8.317890 7.400168 6.184280 7.385074 9.116595 9.242426 7.686645 5.453260 6.305874 3.900612 5.779908 3.399606 4.735362 2.159193 2.159011 7.472061 5.304893 1.092809 2.482286 2.486007 6.700185 8.554697 4.888393 0.000000 7.214327 8.235973 8.318029 7.400300 6.183967 7.384671 9.116593 9.242687 7.686903 5.452665 6.305792 5.779916 3.900597 4.735365 3.399604 7.472061 5.304894 2.159195 2.159008 6.700189 8.554697 4.888386 1.092810 2.482279 2.486002 7.329085 0.000000 3.862715 4.390992 3.883404 2.584280 2.560023 4.703064 5.482735 4.732237 2.679220 2.639502 1.623776 1.618867 1.618885 2.474086 2.474093 3.995762 3.811495 3.995768 3.811508 4.405070 4.909063 4.638825 4.405075 4.909074 4.638842 5.495859 5.495864 0.000000 4.866462 5.514327 5.238679 4.228104 3.778177 5.462625 6.484863 6.050465 4.386052 3.584047 3.400801 3.867607 1.394014 3.687800 2.413720 6.209987 4.965567 1.398916 2.803354 6.093381 7.254863 5.278112 2.422257 2.164679 3.896713 7.075778 3.411497 2.755536 0.000000 4.848521 5.235192 4.806896 3.881511 3.934924 5.549993 6.157098 5.483104 3.938471 4.032865 3.386099 4.444119 2.162512 4.544798 3.413467 6.859585 5.886565 2.157928 3.898280 6.915964 7.854900 6.292452 3.409363 2.483596 4.991608 7.941229 4.307717 3.041239 1.095043 0.000000 4.866680 5.514309 5.238490 4.227918 3.778501 5.462960 6.484819 6.050153 4.385722 3.584650 3.400883 1.394012 3.867609 2.413715 3.687801 1.398918 2.803343 6.209984 4.965571 2.422256 2.164675 3.896703 6.093377 7.254863 5.278125 3.411498 7.075777 2.755528 5.243261 5.747991 0.000000 4.848774 5.235172 4.806663 3.881287 3.935286 5.550371 6.157043 5.482712 3.938060 4.033487 3.386203 2.162511 4.444136 3.413466 4.544808 2.157922 3.898269 6.859594 5.886579 3.409355 2.483576 4.991598 6.915970 7.854914 6.292471 4.307709 7.941237 3.041244 5.748004 6.072625 1.095044 0.000000 4.661148 4.874336 4.031569 2.642405 3.507920 5.616255 5.941314 4.653700 2.222614 3.796494 2.278584 2.424569 2.424544 3.399200 3.399191 4.560094 4.668357 4.560051 4.668353 5.134008 5.357017 5.518383 5.133980 5.356977 5.518393 6.211428 6.211404 1.224927 3.252533 3.249837 3.252583 3.249913 0.000000 C17H14BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999993 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,31,29,5,4,14,15,12,13,28,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:33nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3HC3HH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s29;s12s16;s31;s28;/rC:-2.9295,.0003,-1.6853;-4.1422,0,-.9969;-4.1249,-.0002,.3941;-2.8998,-.0002,1.0496;-1.7481,.0003,-.9625;-2.8927,.0004,-2.7748;-5.0889,0,-1.5407;-5.0465,-.0004,.9765;-2.813,-.0003,2.1367;-.7664,.0004,-1.4403;-1.7417,.0001,.3801;.5797,-1.2412,.6367;.5798,1.2411,.6367;1.7366,-.7413,-.0013;1.7367,.7413,-.0013;1.3494,-3.4909,.1606;2.6917,-1.6019,-.5434;1.3494,3.4908,.1607;2.6917,1.6019,-.5433;2.4913,-2.9812,-.4598;1.2027,-4.5723,.2221;3.5883,-1.2086,-1.0301;2.4913,2.9811,-.4597;1.2028,4.5722,.2223;3.5883,1.2086,-1.0301;3.2327,-3.6646,-.8811;3.2327,3.6645,-.881;-.3179,0,1.1608;.3997,2.6216,.7079;-.4865,3.0363,1.1996;.3997,-2.6217,.7078;-.4866,-3.0364,1.1995;-.6009,0,2.3525; 0.4921981 0.3563465 0.2363993 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= 886 886 886 886 886 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -735.516694489974 -735.695279756189 -0.178585266215 -735.879286627603 -0.184006871414 -735.879457815216 -0.000171187613 -735.879490762801 -0.000032947586 -735.879500968276 -0.000010205475 -735.879501440690 -0.000000472414 -735.879501496968 -0.000000056278 -735.879501508443 -0.000000011475 -735.879501509417 -0.000000000975 -735.879501509633 -0.000000000215 -735.879501509642 -0.000000000010 -735.879501510 12 7.316728040390e+02 -4.238736903662e+03 1.505563549090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571246410 LenY= 1570446280 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. PT4814.900S Tue Sep 3 14:00:13 2024 -14.52130 -10.37143 -10.36942 -10.35155 -10.33999 -10.33885 -10.27157 -10.27157 -10.27117 -10.27090 -10.26982 -10.26981 -10.26962 -10.26961 -10.26771 -10.26770 -10.24541 -10.24539 -6.79651 -1.11441 -0.95601 -0.94817 -0.92297 -0.91132 -0.85808 -0.82807 -0.81581 -0.78831 -0.77803 -0.77272 -0.70644 -0.69743 -0.67237 -0.64962 -0.64208 -0.62130 -0.60949 -0.59695 -0.57878 -0.56005 -0.55975 -0.54589 -0.53694 -0.52573 -0.49943 -0.49806 -0.49096 -0.48741 -0.48169 -0.46381 -0.45789 -0.45243 -0.42938 -0.42224 -0.41786 -0.40409 -0.39204 -0.38594 -0.36344 -0.34453 -0.34157 -0.30627 -0.30519 -0.26810 -0.01584 0.00999 0.04302 0.05546 0.09277 0.10205 0.11947 0.12488 0.13401 0.13913 0.14362 0.14742 0.15516 0.15969 0.15996 0.17059 0.17364 0.18516 0.18920 0.19160 0.20222 0.21064 0.21845 0.22473 0.24118 0.24388 0.24744 0.25742 0.25822 0.26502 0.26727 0.27432 0.28300 0.28514 0.28969 0.29300 0.29622 0.30176 0.30762 0.31464 0.31520 0.31549 0.32328 0.32802 0.33311 0.34359 0.34646 0.35291 0.35378 0.36430 0.36916 0.37461 0.37900 0.38501 0.38800 0.39190 0.39236 0.41051 0.41086 0.41593 0.42189 0.42576 0.43121 0.43373 0.44344 0.44516 0.45211 0.45723 0.45831 0.45904 0.46726 0.46987 0.47107 0.47236 0.48048 0.48739 0.48921 0.49637 0.50265 0.50847 0.51001 0.51256 0.51391 0.51842 0.51975 0.52873 0.53431 0.53604 0.54110 0.54215 0.55382 0.55692 0.56515 0.56864 0.57700 0.57905 0.57941 0.59026 0.59617 0.60817 0.60950 0.62026 0.62247 0.63680 0.64115 0.64160 0.65342 0.65395 0.66363 0.66959 0.68272 0.68651 0.70357 0.70777 0.70970 0.71559 0.72148 0.73008 0.73466 0.73852 0.74735 0.75281 0.75819 0.76850 0.77260 0.78174 0.78479 0.78908 0.79482 0.80056 0.80489 0.80612 0.81633 0.82049 0.82569 0.82587 0.84111 0.84961 0.86095 0.86510 0.86908 0.86958 0.87858 0.88118 0.88673 0.89113 0.90239 0.91853 0.91983 0.93894 0.94368 0.94695 0.95270 0.96647 0.97236 0.97897 0.98882 1.00293 1.00306 1.01092 1.01396 1.02563 1.02668 1.02905 1.03553 1.04994 1.05236 1.05907 1.06562 1.07294 1.08361 1.08822 1.09437 1.10976 1.11011 1.11430 1.12196 1.12489 1.12585 1.12844 1.13631 1.16361 1.16611 1.17684 1.18830 1.19042 1.19807 1.20884 1.21332 1.21665 1.21872 1.22300 1.22515 1.24581 1.25132 1.25633 1.26022 1.27520 1.28592 1.29116 1.29124 1.29737 1.29888 1.31512 1.31859 1.32157 1.32978 1.34116 1.34886 1.35275 1.35278 1.36513 1.37621 1.37770 1.38845 1.39622 1.40305 1.40593 1.41443 1.41520 1.41946 1.43032 1.43331 1.43563 1.44498 1.44662 1.45775 1.46015 1.46354 1.47322 1.48376 1.48532 1.49052 1.49301 1.50860 1.51808 1.53254 1.53364 1.53575 1.53708 1.55158 1.55357 1.57401 1.57436 1.57876 1.58515 1.58699 1.60406 1.60474 1.62568 1.62875 1.64709 1.66018 1.67046 1.68106 1.69081 1.69457 1.69884 1.69901 1.71597 1.72459 1.72526 1.73913 1.74420 1.75306 1.75623 1.76715 1.77767 1.78273 1.78879 1.79222 1.79513 1.80545 1.81688 1.81921 1.83209 1.83912 1.84357 1.86066 1.86821 1.87632 1.87786 1.87957 1.89247 1.90175 1.92045 1.93028 1.94713 1.94894 1.98774 1.99894 2.00259 2.00334 2.01839 2.02441 2.02447 2.04644 2.07214 2.07275 2.08733 2.10047 2.10469 2.10711 2.11566 2.12954 2.13556 2.14728 2.15994 2.18429 2.20027 2.20248 2.20605 2.20891 2.21848 2.24111 2.24270 2.28446 2.29747 2.30290 2.33351 2.33873 2.34803 2.37999 2.38760 2.39356 2.40673 2.41679 2.41741 2.44183 2.44482 2.44564 2.45036 2.45850 2.46329 2.47301 2.47773 2.48786 2.50662 2.50839 2.51056 2.51714 2.54889 2.56076 2.59377 2.59629 2.62934 2.63597 2.64807 2.66103 2.66166 2.68551 2.69028 2.72233 2.73784 2.73864 2.74558 2.75680 2.76093 2.77630 2.79508 2.79980 2.80153 2.81440 2.81508 2.82724 2.82802 2.83609 2.84306 2.85441 2.85936 2.86364 2.86759 2.87838 2.88452 2.89100 2.89411 2.90337 2.91179 2.91843 2.93321 2.95026 2.95466 2.96434 2.96793 2.96913 2.97022 2.98558 2.99024 3.01597 3.01945 3.01990 3.03314 3.03472 3.04179 3.05754 3.05784 3.06953 3.07214 3.07833 3.08934 3.09016 3.10341 3.11233 3.11304 3.11758 3.12948 3.13779 3.14056 3.14258 3.14528 3.15133 3.15246 3.15670 3.17150 3.17435 3.17489 3.18123 3.18431 3.19635 3.19886 3.20043 3.20919 3.22599 3.23090 3.23791 3.24167 3.24555 3.26043 3.27499 3.27533 3.28238 3.29160 3.29271 3.29864 3.30098 3.31173 3.31275 3.32539 3.32606 3.32651 3.33661 3.34202 3.34506 3.35104 3.36723 3.37240 3.38056 3.38707 3.38968 3.39059 3.39635 3.41025 3.41381 3.41418 3.42745 3.43501 3.43916 3.45346 3.45392 3.46514 3.47224 3.47448 3.48372 3.48456 3.49308 3.50472 3.52058 3.52150 3.53100 3.53325 3.54816 3.55029 3.55089 3.55566 3.57375 3.58554 3.59179 3.59515 3.60162 3.60818 3.61021 3.62752 3.63916 3.64344 3.64874 3.64983 3.66301 3.67219 3.68494 3.68887 3.69079 3.70095 3.70600 3.71534 3.72092 3.72628 3.73538 3.73871 3.75551 3.76198 3.76875 3.77940 3.78645 3.79157 3.81864 3.81954 3.82485 3.82521 3.84253 3.85140 3.85578 3.86254 3.86787 3.87060 3.87679 3.87977 3.88630 3.89571 3.89690 3.90768 3.91269 3.92181 3.92753 3.93179 3.94109 3.94260 3.94745 3.94876 3.95979 3.96454 3.97612 4.00313 4.00652 4.02650 4.03315 4.03865 4.04176 4.04662 4.05317 4.05551 4.05930 4.07365 4.08994 4.09378 4.10353 4.12000 4.13943 4.15070 4.15849 4.15891 4.17532 4.18617 4.19030 4.19213 4.20264 4.21293 4.22259 4.22431 4.24464 4.26873 4.27145 4.27555 4.29107 4.29152 4.29224 4.30041 4.30229 4.31673 4.32718 4.32966 4.33830 4.34352 4.35185 4.36069 4.36343 4.37339 4.37790 4.38467 4.38695 4.39963 4.40185 4.41870 4.42402 4.42704 4.43242 4.45366 4.46521 4.47540 4.47927 4.48497 4.49943 4.51274 4.51366 4.53081 4.53324 4.54231 4.54761 4.58020 4.59208 4.61846 4.62101 4.63191 4.64206 4.64455 4.67152 4.67255 4.68570 4.68758 4.70444 4.72646 4.72761 4.73938 4.74474 4.75588 4.76783 4.76991 4.77881 4.79144 4.79885 4.81016 4.81901 4.83644 4.83883 4.87132 4.87876 4.89324 4.90264 4.90638 4.91579 4.95688 4.95767 4.96189 4.98215 4.99460 5.00446 5.01054 5.01593 5.01868 5.04593 5.05307 5.06157 5.08958 5.09752 5.09880 5.11091 5.11539 5.13397 5.15291 5.17792 5.18527 5.20375 5.23836 5.24491 5.26367 5.27076 5.28083 5.29191 5.31142 5.33867 5.34328 5.35066 5.35940 5.36284 5.37031 5.39636 5.41079 5.42513 5.42936 5.45459 5.48042 5.48407 5.49850 5.51038 5.52024 5.56566 5.58667 5.60982 5.63269 5.64550 5.72317 5.73608 5.74685 5.75947 5.79529 5.80525 5.84593 5.88393 5.90853 5.91453 6.06419 6.07134 6.07536 6.10634 6.12970 6.21973 6.22270 6.23141 6.25218 6.29307 6.60200 6.75013 6.80572 15.99500 22.80173 23.02958 23.16507 23.18210 23.20007 23.23595 23.24812 23.27277 23.30103 23.33305 23.38293 23.45136 23.50583 23.54799 23.85103 23.99641 24.15805 33.09140 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C H H H H H N C C C C C C C C C H H C H H H H B C H C H H -0.140349 -0.056329 -0.134933 0.056126 0.052989 0.135370 0.139627 0.134024 0.133760 0.141282 0.014820 -0.190582 -0.190570 0.107150 0.107081 -0.153096 -0.212169 -0.153098 -0.212181 -0.083340 0.107847 0.099987 -0.083339 0.107848 0.099988 0.110279 0.110279 0.064408 -0.146668 0.094893 -0.146664 0.094885 -0.009327 -0.00000 -6.8277 0.0001 -2.6092 7.3092 -84.7349 -112.3309 -109.5276 0.0007 -2.9456 -0.0015 17.4629 -10.1331 -7.3298 0.0007 -2.9456 -0.0015 -111.2009 -0.0005 -22.3282 5.4212 -0.0052 -23.8814 -33.0292 0.0021 -0.9124 0.0045 -2965.8055 -2415.9033 -573.2417 0.0271 -36.1696 0.0016 0.0058 23.8385 -0.0119 -1031.7928 -612.6091 -563.3170 -0.0150 -42.5321 -0.0029 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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) GINC-NODO02 NSF 2024-09-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-735.8795015 RMSD=6.258e-09 Dipole=-2.7226276,0.0464628,-0.9244874 Quadrupole=12.7605311,-7.4286106,-5.3319205,1.1252977,-2.7622626,-0.4324519 PG=C01 [X(C17H14B1N1)] 0 -2.9918961543 0.1329847733 -1.5052560441 0 -4.1761123646 -0.0181290453 -0.7845782827 0 -4.1045376361 -0.2251580807 0.5891371083 0 -2.8555430985 -0.2742645145 1.1958715954 0 -1.7838578913 0.0721002037 -0.8306076256 0 -2.9976878784 0.2971619838 -2.5829640903 0 -5.1426934745 0.0253850468 -1.2903332081 0 -5.0022529063 -0.3488368047 1.1953160243 0 -2.7265307598 -0.433149672 2.2670256753 0 -0.8222107251 0.182568282 -1.3354914243 0 -1.7251138258 -0.128154485 0.4956680997 0 0.6456760785 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