Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 78 79 393 (5D, 7F) def2SVP 120 120 C1[X(C15H23BIN2)] C1[X(C15H23BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 345.88936999999993 0 2 AuxInfo=1/0/N:35,39,2,1,3,6,4,13,14,5,12,11,20,17,18;22,26,30,21/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;4.3/rA:42nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3CHHHCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s2;s17;s35;s35;s35;s18;s39;s39;s39;/rC:-4.4847,-1.2579,-.0511;-4.2044,-1.8565,1.1757;-2.9256,-1.7351,1.7217;-1.9422,-1.0208,1.04;-2.1962,-.4089,-.2016;-3.4907,-.5476,-.7267;-5.4845,-1.3425,-.4845;-2.6979,-2.1921,2.6881;-.951,-.92,1.4936;-3.7247,-.0814,-1.6878;-1.0592,.36,-1.0334;.2093,-.5975,-1.284;2.241,-1.3975,-1.8033;1.4112,-2.462,-1.6471;3.2998,-1.3502,-2.0339;1.5982,-3.5278,-1.7251;1.4741,-.275,-1.583;.1746,-1.9376,-1.3273;-1.4391,.7568,-2.1221;-.2366,2.2323,.035;3.3444,-.7387,1.0605;3.812,.6717,.9094;2.9735,1.3601,.7136;4.309,1.0426,1.8301;4.5548,.7745,.0997;2.0295,-1.007,1.715;1.3133,-.1892,1.5369;1.5841,-1.9514,1.3556;2.1286,-1.1114,2.8154;4.3382,-1.8504,.9704;3.8543,-2.8081,.7148;5.1205,-1.6465,.2206;4.8639,-2.0129,1.9344;-4.9802,-2.4116,1.7084;1.9349,1.1195,-1.5193;1.2075,1.7568,-1.9771;2.0664,1.4053,-.4966;2.8663,1.2113,-2.0379;-1.0524,-2.6822,-1.0094;-1.1923,-2.7029,.0512;-1.8903,-2.2024,-1.4704;-.9676,-3.6833,-1.3776; /usr/local/CompChem/Gaussian/g16/g16 Output=48_tBuI_p.log chk=48_tBuI_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 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 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 -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 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 22 22 22 23 26 26 26 30 30 30 35 35 35 39 39 39 2 6 7 3 34 4 8 5 9 6 11 10 12 19 20 17 18 14 15 17 16 18 35 39 22 26 30 23 24 25 37 27 28 29 31 32 33 36 37 38 40 41 42 1.3936 1.396 1.0929 1.3958 1.0926 1.3936 1.093 1.4073 1.0947 1.4038 1.605 1.0935 1.6089 1.2194 2.3073 1.3391 1.3413 1.3587 1.0847 1.3772 1.0849 1.3808 1.47 1.47 1.4936 1.4931 1.4938 1.1023 1.11 1.1036 1.5131 1.1016 1.1043 1.1097 1.103 1.1027 1.11 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 26 21 21 21 23 23 24 22 21 21 21 27 27 28 21 21 21 31 31 32 17 17 17 36 36 37 23 18 18 18 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 22 22 22 22 22 22 23 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 35 37 39 39 39 39 39 39 6 7 7 3 34 34 4 8 8 5 9 9 6 11 11 5 10 10 12 19 20 19 20 20 17 18 18 15 17 17 16 18 18 13 35 35 14 39 39 26 30 30 23 24 25 24 25 25 37 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 37 38 38 35 40 41 42 41 42 42 120.0891 119.9875 119.9233 119.4288 120.3075 120.2628 119.9835 120.0265 119.9875 121.8064 118.9112 119.2736 116.9678 122.5249 120.4483 121.724 119.3353 118.9399 110.7386 113.4451 113.664 107.4699 105.8992 105.0983 129.5027 125.3957 104.945 130.8954 106.267 122.8288 131.011 106.0241 122.9606 111.4323 120.99 127.2662 111.3281 121.3818 127.2481 119.3195 119.2362 118.5939 111.6871 111.8224 111.8898 106.2193 108.8697 106.0295 128.0804 111.6112 111.4811 111.8952 108.6642 106.7506 106.16 111.6096 112.0485 111.8141 108.3155 106.3744 106.3579 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 146.1108 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 34 34 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 20 20 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 26 26 26 30 30 30 22 22 22 30 30 30 22 22 22 26 26 26 21 24 25 22 17 36 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 23 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 35 35 35 35 35 35 39 39 39 39 39 39 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 23 23 23 37 37 37 37 3 34 3 34 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 20 12 19 20 17 18 17 18 17 18 13 35 13 35 14 39 14 39 16 18 16 18 12 35 12 35 12 39 12 39 36 37 38 36 37 38 40 41 42 40 41 42 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 37 37 37 35 23 23 23 0.2089 179.8744 -179.6658 -0.0003 -0.2196 -179.9056 179.6551 -0.0308 -0.0493 179.3747 -179.715 -0.291 -0.1069 178.805 -179.5311 -0.6193 0.0983 -177.1173 -178.8097 3.9747 0.0649 179.752 177.3416 -2.9712 54.843 175.78 -64.2183 -122.2783 -1.3412 118.6604 -159.2914 25.9608 76.2943 -98.4536 -35.6423 149.6099 -176.0909 9.8723 -0.5204 -174.5572 176.024 -6.1693 0.2163 178.023 -0.7889 178.4563 -179.706 -0.4608 0.6297 174.2044 -178.3962 -4.8214 0.1613 -177.4864 179.4826 1.8348 -44.6661 75.334 -164.666 142.3135 -97.6865 22.3135 -76.869 43.131 163.131 100.5642 -139.4358 -19.4358 -35.3595 83.5245 -157.6956 164.0115 -77.1045 41.6754 31.0787 152.8016 -88.4799 -168.168 -46.4451 72.2735 -158.3301 -36.6545 82.6468 40.9003 162.5759 -78.1228 -65.23 172.6081 58.8213 -18.7797 80.973 -159.027 -39.027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 413 A 393 A 678 413 1729.9497561861 42 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 58 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00098 0.00156 0.00201 0.00313 0.00353 0.00547 0.00770 0.00903 0.01119 0.01187 0.01427 0.01500 0.01954 0.02053 0.02106 0.02111 0.02136 0.02154 0.02157 0.02168 0.02185 0.02232 0.02369 0.02507 0.03783 0.04534 0.04818 0.05202 0.06171 0.06256 0.06565 0.07000 0.07053 0.07088 0.07157 0.07334 0.07651 0.07720 0.08067 0.09409 0.09940 0.11107 0.11320 0.11614 0.14710 0.15035 0.15590 0.15777 0.15928 0.15969 0.15992 0.15995 0.15999 0.16001 0.16006 0.16028 0.16031 0.16071 0.16155 0.16207 0.16240 0.16537 0.18376 0.19539 0.20750 0.21657 0.21992 0.22038 0.22536 0.22911 0.22992 0.23326 0.23441 0.24008 0.24218 0.28739 0.29066 0.30670 0.32500 0.32605 0.32636 0.32720 0.33045 0.33160 0.33247 0.33328 0.33352 0.33386 0.33435 0.33572 0.34423 0.34473 0.34478 0.34511 0.34685 0.35418 0.35451 0.35887 0.36689 0.36902 0.37051 0.37230 0.37282 0.37476 0.37591 0.41602 0.41762 0.42012 0.43144 0.44465 0.45833 0.46038 0.46571 0.46970 0.50240 0.54647 0.58528 0.66214 0.96474 -4.50571354e-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 R37 R38 R39 R40 R41 R42 R43 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.63716 2.63370 2.06575 2.63283 2.06470 2.63881 2.06547 2.64691 2.06595 2.65929 3.04573 2.07102 3.04591 2.29935 4.36918 2.54949 2.54913 2.56412 2.05080 2.60139 2.05115 2.60247 2.74521 2.74910 2.82198 2.82194 2.82326 2.08278 2.09829 2.08394 4.77965 2.08354 2.08289 2.09773 2.08426 2.08437 2.09826 2.07394 2.07253 2.07150 2.07335 2.07436 2.07202 2.09273 2.09601 2.09444 2.07984 2.10100 2.10233 2.10112 2.09361 2.08845 2.12347 2.07949 2.08020 2.03875 2.20209 2.04231 2.13032 2.07012 2.08275 1.95682 1.95740 2.00492 1.90039 1.80521 1.82804 2.19822 2.23806 1.84671 2.28299 1.86248 2.13757 2.28285 1.86496 2.13515 1.92628 2.17672 2.17941 1.92429 2.18332 2.17464 2.06755 2.07803 2.07670 1.94685 1.94744 1.95433 1.85545 1.90045 1.85423 1.92664 1.94618 1.94976 1.94834 1.89837 1.85576 1.86083 1.95067 1.95373 1.95321 1.89075 1.85570 1.85417 1.92952 1.91456 1.89201 1.90405 1.91571 1.90788 2.10017 1.90695 1.93126 1.89149 1.89999 1.91015 1.92386 0.00552 3.14032 -3.13023 0.00457 0.00891 -3.13503 -3.13852 0.00072 -0.01044 3.13279 3.13795 -0.00201 0.00113 -3.13269 3.14109 0.00727 0.01260 -3.11997 -3.13677 0.01385 -0.01767 3.12629 3.11575 -0.02348 2.13527 -2.00353 0.08109 -0.99728 1.14711 -3.05146 2.44230 -0.67436 0.26601 -2.85065 -1.67105 1.49547 -3.11715 0.06513 0.00409 -3.09682 3.11168 -0.07458 -0.00893 3.08799 -0.00327 3.11528 -3.12609 -0.00754 0.00224 3.10308 -3.12250 -0.02167 0.01045 -3.08674 3.13140 0.03422 -1.21671 0.88380 2.96593 1.97137 -2.21130 -0.12918 -0.76452 1.32719 -2.84468 2.32615 -1.86532 0.24599 -0.69145 1.38098 -2.82631 2.82138 -1.38938 0.68652 0.75134 2.87975 -1.32162 -2.76120 -0.63279 1.44903 -2.80420 -0.67958 1.39978 0.71059 2.83521 -1.36862 -1.63042 2.52626 0.53513 0.81764 0.88109 2.99701 -1.19126 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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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0.00005 0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00005 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00003 0.00001 0.00002 -0.00009 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00001 -0.00000 0.00004 0.00001 0.00000 0.00009 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00024 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00009 -0.00004 0.00001 -0.00009 -0.00004 0.00001 0.00007 0.00015 0.00002 0.00009 0.00003 0.00011 0.00007 0.00001 0.00001 -0.00005 -0.00007 -0.00014 -0.00001 -0.00007 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00005 0.00001 0.00007 0.00001 0.00007 -0.00001 0.00005 -0.00008 -0.00009 -0.00010 -0.00015 -0.00015 -0.00016 0.00007 0.00006 0.00007 -0.00001 -0.00002 -0.00000 0.00003 0.00005 0.00006 -0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00026 0.00024 0.00026 0.00022 0.00021 0.00022 -0.00022 -0.00022 -0.00025 0.00014 -0.00006 -0.00006 -0.00006 2.63715 2.63371 2.06575 2.63284 2.06470 2.63880 2.06547 2.64693 2.06595 2.65927 3.04571 2.07102 3.04592 2.29934 4.36923 2.54950 2.54912 2.56412 2.05080 2.60139 2.05115 2.60248 2.74520 2.74911 2.82199 2.82194 2.82326 2.08278 2.09829 2.08394 4.77981 2.08354 2.08289 2.09773 2.08426 2.08437 2.09826 2.07394 2.07252 2.07150 2.07336 2.07436 2.07202 2.09273 2.09602 2.09443 2.07984 2.10101 2.10232 2.10112 2.09360 2.08846 2.12347 2.07951 2.08019 2.03876 2.20208 2.04232 2.13031 2.07012 2.08275 1.95682 1.95743 2.00493 1.90041 1.80512 1.82805 2.19819 2.23808 1.84672 2.28296 1.86249 2.13758 2.28285 1.86496 2.13515 1.92627 2.17675 2.17939 1.92429 2.18332 2.17465 2.06755 2.07805 2.07668 1.94680 1.94745 1.95433 1.85549 1.90046 1.85423 1.92672 1.94619 1.94976 1.94833 1.89839 1.85575 1.86082 1.95066 1.95373 1.95321 1.89074 1.85570 1.85419 1.92953 1.91454 1.89202 1.90405 1.91571 1.90788 2.09993 1.90694 1.93127 1.89149 1.89999 1.91015 1.92388 0.00553 3.14033 -3.13022 0.00458 0.00891 -3.13503 -3.13852 0.00072 -0.01045 3.13278 3.13794 -0.00201 0.00113 -3.13268 3.14109 0.00727 0.01262 -3.11995 -3.13676 0.01386 -0.01768 3.12628 3.11573 -0.02349 2.13518 -2.00357 0.08110 -0.99737 1.14707 -3.05145 2.44238 -0.67421 0.26603 -2.85056 -1.67102 1.49558 -3.11708 0.06514 0.00410 -3.09687 3.11161 -0.07472 -0.00894 3.08791 -0.00327 3.11526 -3.12607 -0.00754 0.00224 3.10313 -3.12249 -0.02160 0.01046 -3.08666 3.13139 0.03427 -1.21680 0.88371 2.96583 1.97122 -2.21145 -0.12934 -0.76446 1.32725 -2.84461 2.32614 -1.86534 0.24599 -0.69142 1.38103 -2.82625 2.82138 -1.38936 0.68654 0.75129 2.87974 -1.32166 -2.76120 -0.63276 1.44903 -2.80394 -0.67934 1.40004 0.71081 2.83541 -1.36840 -1.63063 2.52604 0.53488 0.81778 0.88103 2.99695 -1.19132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000718 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.935694e-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 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 22 22 22 23 26 26 26 30 30 30 35 35 35 39 39 39 2 6 7 3 34 4 8 5 9 6 11 10 12 19 20 17 18 14 15 17 16 18 35 39 22 26 30 23 24 25 37 27 28 29 31 32 33 36 37 38 40 41 42 1.3955 1.3937 1.0931 1.3932 1.0926 1.3964 1.093 1.4007 1.0933 1.4072 1.6117 1.0959 1.6118 1.2168 2.3121 1.3491 1.3489 1.3569 1.0852 1.3766 1.0854 1.3772 1.4527 1.4548 1.4933 1.4933 1.494 1.1022 1.1104 1.1028 2.5293 1.1026 1.1022 1.1101 1.1029 1.103 1.1104 1.0975 1.0967 1.0962 1.0972 1.0977 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 26 21 21 21 23 23 24 22 21 21 21 27 27 28 21 21 21 31 31 32 17 17 17 36 36 37 23 18 18 18 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 22 22 22 22 22 22 23 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 35 37 39 39 39 39 39 39 6 7 7 3 34 34 4 8 8 5 9 9 6 11 11 5 10 10 12 19 20 19 20 20 17 18 18 15 17 17 16 18 18 13 35 35 14 39 39 26 30 30 23 24 25 24 25 25 37 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 37 38 38 35 40 41 42 41 42 42 119.9043 120.0925 120.0023 119.1659 120.3783 120.4546 120.3855 119.9553 119.6592 121.6658 119.1459 119.1869 116.8118 126.1704 117.0159 122.0583 118.6091 119.3325 112.1178 112.1509 114.8734 108.8841 103.4308 104.7387 125.9485 128.2312 105.8085 130.8055 106.7123 122.4735 130.7976 106.8545 122.3349 110.3676 124.7171 124.8708 110.2539 125.095 124.5978 118.4618 119.0625 118.986 111.5463 111.5802 111.975 106.3095 108.8876 106.2395 110.3882 111.5078 111.7128 111.6316 108.7688 106.327 106.6179 111.7654 111.9404 111.9108 108.3319 106.3235 106.2364 110.5533 109.6962 108.404 109.0942 109.7618 109.3134 120.3311 109.2601 110.6533 108.3743 108.8616 109.4436 110.2293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 34 34 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 20 20 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 26 26 26 30 30 30 22 22 22 30 30 30 22 22 22 26 26 26 21 24 25 22 17 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 23 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 35 35 35 35 35 35 39 39 39 39 39 39 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 23 23 23 37 37 37 3 34 3 34 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 20 12 19 20 17 18 17 18 17 18 13 35 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426618857 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 0 0 0 0 0 0 0 0 0 345.88936999999993 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3.025638 4.039595 3.239405 3.115574 1.110351 1.771374 1.770413 0.000000 2.164116 1.092592 2.162862 3.412829 3.929031 3.407413 2.496167 2.492788 4.305940 4.300735 5.536764 6.265581 8.019185 7.342223 9.011884 7.741386 7.414053 6.209398 6.088028 6.932471 10.062233 10.317430 9.507610 11.192560 10.680182 9.422869 8.534178 9.255582 10.184594 11.069286 10.812718 11.387800 12.023053 0.000000 6.173661 7.140789 6.967121 5.784105 4.525360 4.805128 6.636355 7.919896 6.005489 4.172619 3.125737 2.482520 2.508390 3.598756 2.803561 4.634826 1.452701 3.560720 2.710277 4.235998 3.898527 3.556179 3.225175 4.596747 3.182030 4.653678 4.333137 5.048353 5.629026 4.608826 4.951216 4.294291 5.612372 8.188199 0.000000 5.751874 6.813186 6.784896 5.706114 4.380126 4.435157 6.114098 7.783821 6.065656 3.685721 3.200016 2.879005 3.182388 4.187576 3.484039 5.223765 2.105769 4.026169 2.494629 4.705489 4.988318 4.623372 4.218020 5.636061 4.194877 5.679050 5.279136 6.014445 6.670828 5.652438 5.928420 5.275516 6.672062 7.824296 1.097481 0.000000 6.495592 7.306225 6.937294 5.652027 4.541360 5.103404 7.093364 7.807444 5.688215 4.661211 2.985867 2.748684 3.247223 4.189510 3.615543 5.235597 2.094542 3.936053 2.495403 3.552924 3.788431 3.091009 2.529280 4.018759 2.816143 4.501952 4.064975 5.109374 5.351895 4.743264 5.265707 4.519919 5.635406 8.384468 1.096734 1.787392 0.000000 7.127373 8.146460 8.015679 6.843463 5.579122 5.785023 7.512207 8.974083 7.053400 5.069641 4.189950 3.342648 2.591145 3.888794 2.435633 4.809680 2.077858 4.201991 3.800388 5.121102 3.724578 3.408580 3.413409 4.415636 2.765325 4.765029 4.692081 5.136417 5.711214 4.116123 4.510471 3.578063 5.093074 9.178356 1.096192 1.794334 1.788772 0.000000 4.239100 4.589096 4.292914 3.573082 3.107363 3.511237 4.923585 5.005357 3.872835 3.778645 3.185009 2.488466 3.601140 2.507610 4.635781 2.798074 3.564378 1.454764 4.323238 4.055216 5.024461 5.745199 5.258941 6.600880 6.318165 4.199813 3.547651 3.839893 5.012237 5.919914 5.569878 6.476331 6.781222 5.452361 4.915504 5.305917 5.156290 5.627916 0.000000 4.481531 4.578981 3.955470 3.084147 2.929894 3.733771 5.335878 4.529434 3.101914 4.201327 2.968087 2.713026 4.200249 3.274261 5.250673 3.663258 3.918971 2.091199 4.179480 3.285411 5.045196 5.595298 4.969710 6.342902 6.284605 4.081761 3.229706 3.939288 4.748165 6.143952 5.947552 6.764391 6.924277 5.478111 5.125770 5.563707 5.133346 5.918406 1.097172 0.000000 3.306831 3.670734 3.613271 3.183654 2.765116 2.834725 3.935420 4.390189 3.751948 3.219063 3.349826 2.928748 4.180275 3.146600 5.209670 3.412755 4.053851 2.108976 4.424347 4.612379 6.016105 6.669639 6.130918 7.568701 7.157211 5.277120 4.604493 4.904475 6.107258 6.870190 6.484906 7.342763 7.778556 4.471990 5.341522 5.521735 5.664247 6.121955 1.097703 1.785340 0.000000 5.104844 5.402171 5.149239 4.555590 4.192993 4.509130 5.690680 5.760514 4.789402 4.719113 4.230034 3.336596 3.888056 2.597751 4.807327 2.448781 4.194926 2.079470 5.351819 4.864193 5.077459 6.031848 5.703879 6.828081 6.663547 4.105043 3.669711 3.495796 4.828091 5.801252 5.294941 6.467642 6.579703 6.158073 5.614093 6.102685 5.901846 6.184400 1.096465 1.790791 1.799872 0.000000 C15H23BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.88936999999993 AuxInfo=1/0/N:35,39,2,1,3,6,4,13,14,5,12,11,20,17,18;22,26,30,21/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;4.3/rA:42nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3CHHHCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s2;s17;s35;s35;s35;s18;s39;s39;s39;/rC:-4.2534,-1.9112,-.4614;-5.0627,-1.1051,.3404;-4.5888,.1396,.7492;-3.315,.5693,.3714;-2.4771,-.2235,-.4232;-2.9862,-1.4686,-.8366;-4.6143,-2.886,-.7996;-5.2151,.7849,1.3704;-2.9602,1.5462,.7106;-2.371,-2.1161,-1.4717;-.9831,.1507,-.8979;.0964,-.9506,-.429;1.8322,-2.3627,-.4619;1.2065,-2.5058,.7336;2.7166,-2.8479,-.862;1.4355,-3.1426,1.5822;1.1343,-1.4046,-1.1618;.148,-1.6247,.7383;-.9061,.2888,-2.1043;-.151,2.1236,-.0257;3.9232,-.1788,.4805;3.9227,.8669,-.5856;2.9348,1.3459,-.6822;4.6432,1.6809,-.3595;4.2181,.457,-1.5658;3.1731,.0917,1.7431;2.191,.5497,1.5396;3.0205,-.8277,2.3317;3.7187,.8017,2.3991;5.0078,-1.2063,.4887;4.7262,-2.0935,1.0803;5.2694,-1.5376,-.5303;5.945,-.8159,.9384;-6.0579,-1.4438,.6381;1.4947,-.9116,-2.4799;.744,-1.2117,-3.222;1.5616,.1829,-2.4596;2.4712,-1.3296,-2.7506;-.7458,-1.4134,1.8665;-.8762,-.3361,2.0281;-1.7276,-1.8645,1.6724;-.2911,-1.8637,2.7568; 0.3907093 0.1950250 0.1540976 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 42 MxSgA2= 42. 1 0.7548 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 C C C C C C H H H H B C C C H H N N H I C C H H H C H H H C H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 13 13 1 1 14 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 1 1 13 1 1 1 0.00001 0.00000 0.00000 0.00014 -0.00006 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00006 -0.00095 0.00224 0.00172 0.00066 -0.00014 0.00691 0.00184 -0.00007 0.00000 0.21527 -0.03947 0.00502 0.02589 0.00702 -0.03945 0.00355 0.00836 0.02418 -0.03995 0.00628 0.00487 0.02355 0.00000 -0.00016 -0.00001 -0.00000 0.00001 -0.00019 0.00011 0.00004 0.00002 0.00627 0.00357 0.00238 0.16227 -0.06685 0.00381 -0.00281 0.00059 0.00131 0.00330 0.08255 -1.07197 2.51916 1.93054 2.95464 -0.64775 2.23160 0.59404 -0.33369 0.00035 242.00469 -44.36995 22.45305 115.74708 31.37896 -44.35257 15.85825 37.36680 108.08293 -44.91420 28.08532 21.76096 105.27214 0.00045 -0.18422 -0.03874 -0.00335 0.06141 -0.21083 0.49118 0.16112 0.08954 0.00224 0.00127 0.00085 0.05790 -0.02385 0.00136 -0.00100 0.00021 0.00047 0.00118 0.02945 -0.38250 0.89890 0.68886 1.05429 -0.23113 0.79629 0.21197 -0.11907 0.00012 86.35329 -15.83230 8.01181 41.30144 11.19679 -15.82610 5.65862 13.33340 38.56668 -16.02650 10.02154 7.76485 37.56372 0.00016 -0.06573 -0.01382 -0.00120 0.02191 -0.07523 0.17527 0.05749 0.03195 0.00209 0.00119 0.00080 0.05413 -0.02230 0.00127 -0.00094 0.00020 0.00044 0.00110 0.02753 -0.35757 0.84030 0.64396 0.98556 -0.21607 0.74438 0.19815 -0.11131 0.00012 80.72407 -14.80022 7.48953 38.60907 10.46690 -14.79442 5.28974 12.46422 36.05259 -14.98176 9.36825 7.25868 35.11501 0.00015 -0.06145 -0.01292 -0.00112 0.02048 -0.07033 0.16384 0.05375 0.02987 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 0.000556 0.000668 0.001076 0.001995 0.001329 0.000721 0.000391 0.000986 0.003332 0.000497 0.001334 0.003912 -0.000419 -0.005003 -0.004875 -0.001428 -0.004471 -0.004679 0.000553 0.000527 -0.356072 -0.004405 -0.009554 -0.002882 0.002501 0.007204 0.012204 0.010570 0.002524 0.001102 -0.008351 0.007712 0.000530 0.000471 -0.002612 -0.000896 -0.003707 -0.002845 0.001466 0.001901 0.001123 0.000752 -0.000274 -0.000336 -0.000532 -0.001039 -0.000701 -0.000390 -0.000206 -0.000546 -0.001739 -0.000297 -0.000748 -0.000523 -0.002685 -0.006870 -0.004288 0.001192 -0.012094 -0.009348 -0.000424 0.000540 -0.520272 0.011126 0.016649 0.006732 0.002368 -0.010424 -0.006677 -0.003966 -0.008779 0.006519 0.015699 -0.001759 0.002727 -0.000238 0.000446 0.000382 0.005041 -0.000167 -0.000847 -0.000945 -0.000737 -0.000313 -0.000282 -0.000332 -0.000544 -0.000956 -0.000628 -0.000332 -0.000184 -0.000440 -0.001593 -0.000200 -0.000586 -0.003389 0.003104 0.011873 0.009163 0.000236 0.016565 0.014027 -0.000130 -0.001066 0.876344 -0.006721 -0.007095 -0.003850 -0.004869 0.003221 -0.005527 -0.006603 0.006256 -0.007621 -0.007348 -0.005953 -0.003257 -0.000233 0.002167 0.000514 -0.001334 0.003012 -0.000620 -0.000956 -0.000386 -0.000439 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 -0.000049 0.000022 0.000068 -0.000234 -0.000413 -0.000166 -0.000024 0.000184 -0.000446 -0.000179 -0.000943 -0.000634 0.001400 0.002213 0.000017 0.001440 -0.002927 0.001213 -0.000569 -0.001944 0.040504 0.012028 -0.000264 0.009623 0.011501 0.002103 -0.007446 0.010052 0.001463 -0.013666 -0.005545 -0.011098 -0.010241 0.000063 -0.001973 -0.001232 -0.004052 -0.000013 0.000850 0.000963 0.000284 0.000948 0.000124 -0.000008 -0.000153 0.000115 0.000508 0.000302 0.000109 -0.000372 -0.000402 0.000334 0.001179 0.002329 0.005097 0.007682 -0.000640 0.001752 0.016206 0.006945 0.000869 0.000675 0.493745 0.002315 0.000302 0.004255 -0.005266 -0.011767 -0.006020 -0.004881 -0.009739 0.003107 -0.000144 -0.004768 0.005344 -0.000048 0.002783 0.001356 0.003142 0.000339 0.000986 0.000538 0.000758 0.000742 0.000017 -0.000001 0.000020 -0.000008 -0.000058 -0.000029 -0.000002 -0.000042 0.000059 -0.000068 -0.000397 -0.000353 0.003393 0.002776 0.003482 0.002098 -0.005327 0.000693 -0.000380 -0.000689 0.115980 0.002889 -0.002580 0.004301 -0.006394 -0.001278 0.003027 -0.003221 -0.001906 -0.002927 0.001464 0.004385 -0.004445 -0.000004 -0.004490 -0.002030 -0.005593 -0.004098 0.000282 0.000164 0.000135 0.000406 -0.1486 -0.5237 0.8388 -0.0286 0.8502 0.5258 0.9885 -0.0542 0.1413 -3.0E-4 -3.0E-4 6.0E-4 -0.042 -0.035 0.077 -0.015 -0.013 0.028 -0.014 -0.012 0.026 1 C 13 -0.0203 0.9901 0.139 0.0106 -0.1388 0.9903 0.9997 0.0216 -0.0077 -3.0E-4 -3.0E-4 7.0E-4 -0.045 -0.044 0.09 -0.016 -0.016 0.032 -0.015 -0.015 0.03 2 C 13 0.0997 -0.5434 0.8335 0.0165 0.8385 0.5447 0.9949 0.0406 -0.0926 -6.0E-4 -5.0E-4 0.0011 -0.077 -0.069 0.147 -0.028 -0.025 0.052 -0.026 -0.023 0.049 3 C 13 0.077 0.9969 -0.0129 -0.0378 0.0159 0.9992 0.9963 -0.0764 0.0389 -0.0011 -0.001 0.002 -0.142 -0.129 0.271 -0.051 -0.046 0.097 -0.047 -0.043 0.09 4 C 13 0.2814 0.7945 -0.5381 -0.084 0.579 0.811 0.9559 -0.183 0.2297 -8.0E-4 -7.0E-4 0.0015 -0.108 -0.097 0.205 -0.039 -0.035 0.073 -0.036 -0.032 0.069 5 C 13 0.274 0.7065 -0.6525 -0.0899 0.6943 0.714 0.9575 -0.137 0.2537 -4.0E-4 -4.0E-4 8.0E-4 -0.057 -0.053 0.111 -0.02 -0.019 0.04 -0.019 -0.018 0.037 6 C 13 0.12 0.8782 -0.463 -0.1407 0.4767 0.8677 0.9828 -0.039 0.1807 -2.0E-4 -2.0E-4 4.0E-4 -0.111 -0.108 0.22 -0.04 -0.039 0.078 -0.037 -0.036 0.073 7 H 1 -0.1293 0.9904 -0.0488 0.2286 0.0776 0.9704 0.9649 0.1143 -0.2365 -6.0E-4 -5.0E-4 0.0011 -0.303 -0.283 0.586 -0.108 -0.101 0.209 -0.101 -0.095 0.196 8 H 1 0.074 0.9854 -0.1532 0.0931 0.1462 0.9849 0.9929 -0.0871 -0.0809 -0.0018 -0.0016 0.0034 -0.95 -0.866 1.816 -0.339 -0.309 0.648 -0.317 -0.289 0.606 9 H 1 0.3881 0.7067 -0.5916 -0.1428 0.6803 0.7189 0.9105 -0.1945 0.3649 -3.0E-4 -3.0E-4 7.0E-4 -0.181 -0.176 0.357 -0.064 -0.063 0.127 -0.06 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NGot= 1572864000 LenX= 1572512414 LenY= 1572341404 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. 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3.04423 3.05863 3.10208 3.15343 3.16045 3.16292 3.21326 3.22128 3.32798 3.42773 3.44662 3.58171 3.71648 18.97884 19.13134 19.21948 56.86484 -14.54045 -14.53983 -10.38047 -10.36465 -10.36306 -10.36031 -10.35385 -10.29989 -10.29062 -10.28993 -10.28923 -10.28824 -10.28630 -10.28514 -10.28461 -10.27778 -10.26986 -6.90104 -6.83390 -4.91891 -4.91069 -4.91039 -1.95319 -1.95074 -1.95044 -1.94345 -1.94344 -1.17255 -1.05474 -0.92953 -0.90546 -0.88028 -0.86665 -0.81944 -0.81749 -0.80704 -0.78191 -0.77636 -0.74039 -0.73966 -0.70294 -0.67369 -0.66888 -0.65343 -0.60892 -0.60298 -0.59646 -0.58048 -0.56194 -0.55971 -0.55732 -0.55507 -0.52546 -0.52390 -0.51791 -0.51382 -0.51193 -0.50764 -0.50316 -0.49502 -0.48543 -0.46674 -0.46383 -0.45833 -0.44915 -0.44796 -0.42389 -0.42331 -0.41608 -0.40445 -0.39544 -0.37735 -0.37118 -0.32647 -0.31520 -0.30307 -0.29224 -0.28865 0.03376 0.04143 0.07314 0.07779 0.08228 0.10611 0.12944 0.13597 0.14860 0.15108 0.15869 0.16716 0.17485 0.17845 0.18529 0.19581 0.19976 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1.17574 1.18471 1.22952 1.23817 1.25275 1.26459 1.27252 1.28976 1.30310 1.31227 1.32146 1.33235 1.34938 1.35828 1.36336 1.36861 1.37909 1.39256 1.40141 1.41534 1.42504 1.47397 1.54045 1.55901 1.57188 1.58078 1.58970 1.60049 1.60608 1.61111 1.62193 1.62498 1.63065 1.64230 1.65022 1.65864 1.66501 1.67926 1.68219 1.69894 1.71764 1.73436 1.73903 1.74585 1.77598 1.78506 1.80096 1.81634 1.82650 1.83105 1.84279 1.84828 1.85676 1.85974 1.86142 1.86510 1.86757 1.87315 1.87676 1.88079 1.88821 1.89598 1.90670 1.91027 1.92125 1.92305 1.93733 1.93977 1.94868 1.95322 1.97068 1.97703 1.98749 1.99335 1.99933 2.01607 2.03268 2.03744 2.04644 2.04779 2.06248 2.06788 2.08738 2.08992 2.09805 2.10820 2.13047 2.13713 2.14826 2.16218 2.17524 2.19342 2.20840 2.21583 2.22949 2.24152 2.25739 2.27104 2.28484 2.28822 2.29115 2.30098 2.32789 2.34084 2.38018 2.38688 2.39632 2.39899 2.41501 2.42206 2.44208 2.44647 2.46287 2.46742 2.46797 2.47752 2.47955 2.49252 2.49868 2.53772 2.53844 2.54540 2.59126 2.63561 2.63801 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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AuxInfo=1/0/N:35,39,2,1,3,6,4,13,14,5,12,11,20,17,18;22,26,30,21/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;4.3/rA:42nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3CHHHCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s2;s17;s35;s35;s35;s18;s39;s39;s39;/rC:-4.2635,-1.2671,-1.2628;-5.0544,-1.4896,-.1348;-4.5756,-1.1068,1.1164;-3.3149,-.5194,1.2407;-2.4953,-.2946,.1273;-3.0094,-.6747,-1.1263;-4.6287,-1.5518,-2.2531;-5.1877,-1.2674,2.0075;-2.9558,-.2345,2.2333;-2.4087,-.5042,-2.027;-1.0168,.3467,.1484;.0807,-.6369,-.5042;1.8219,-1.3675,-1.7051;1.2303,-2.4482,-1.1368;2.6974,-1.2913,-2.3419;1.4859,-3.5022,-1.1816;1.1002,-.2654,-1.3059;.1679,-1.9788,-.3967;-.9739,1.4196,-.4239;-.1709,.7711,2.2579;3.9273,-.8488,.6032;3.892,.6221,.8585;2.8995,.9484,1.2093;4.6144,.9169,1.6485;4.1623,1.2033,-.0389;3.211,-1.753,1.5515;2.2214,-1.3506,1.8243;3.0793,-2.7633,1.1309;3.7709,-1.8755,2.5022;5.0168,-1.4114,-.2503;4.7561,-2.4092,-.6413;5.2518,-.7545,-1.1046;5.9641,-1.5356,.3155;-6.0392,-1.9524,-.233;1.4216,1.1082,-1.6529;.6521,1.5291,-2.3126;1.4835,1.7149,-.7413;2.3923,1.1185,-2.1619;-.6954,-2.8097,.4282;-.8267,-2.3341,1.4082;-1.6799,-2.9313,-.0419;-.214,-3.7862,.558; 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 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_tBuI_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 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 22 22 22 23 26 26 26 30 30 30 35 35 35 39 39 39 2 6 7 3 34 4 8 5 9 6 11 10 12 19 20 17 18 14 15 17 16 18 35 39 22 26 30 23 24 25 37 27 28 29 31 32 33 36 37 38 40 41 42 1.3955 1.3937 1.0931 1.3932 1.0926 1.3964 1.093 1.4007 1.0933 1.4072 1.6117 1.0959 1.6118 1.2168 2.3121 1.3491 1.3489 1.3569 1.0852 1.3766 1.0854 1.3772 1.4527 1.4548 1.4933 1.4933 1.494 1.1022 1.1104 1.1028 2.5293 1.1026 1.1022 1.1101 1.1029 1.103 1.1104 1.0975 1.0967 1.0962 1.0972 1.0977 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 26 21 21 21 23 23 24 22 21 21 21 27 27 28 21 21 21 31 31 32 17 17 17 36 36 37 23 18 18 18 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 22 22 22 22 22 22 23 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 35 37 39 39 39 39 39 39 6 7 7 3 34 34 4 8 8 5 9 9 6 11 11 5 10 10 12 19 20 19 20 20 17 18 18 15 17 17 16 18 18 13 35 35 14 39 39 26 30 30 23 24 25 24 25 25 37 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 37 38 38 35 40 41 42 41 42 42 119.9043 120.0925 120.0023 119.1659 120.3783 120.4546 120.3855 119.9553 119.6592 121.6658 119.1459 119.1869 116.8118 126.1704 117.0159 122.0583 118.6091 119.3325 112.1178 112.1509 114.8734 108.8841 103.4308 104.7387 125.9485 128.2312 105.8085 130.8055 106.7123 122.4735 130.7976 106.8545 122.3349 110.3676 124.7171 124.8708 110.2539 125.095 124.5978 118.4618 119.0625 118.986 111.5463 111.5802 111.975 106.3095 108.8876 106.2395 110.3882 111.5078 111.7128 111.6316 108.7688 106.327 106.6179 111.7654 111.9404 111.9108 108.3319 106.3235 106.2364 110.5533 109.6962 108.404 109.0942 109.7618 109.3134 120.3311 109.2601 110.6533 108.3743 108.8616 109.4436 110.2293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 34 34 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 20 20 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 26 26 26 30 30 30 22 22 22 30 30 30 22 22 22 26 26 26 21 24 25 22 17 36 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 23 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 35 35 35 35 35 35 39 39 39 39 39 39 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 23 23 23 37 37 37 37 3 34 3 34 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 20 12 19 20 17 18 17 18 17 18 13 35 13 35 14 39 14 39 16 18 16 18 12 35 12 35 12 39 12 39 36 37 38 36 37 38 40 41 42 40 41 42 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 37 37 37 35 23 23 23 0.3162 179.9272 -179.349 0.2621 0.5103 -179.6243 -179.8242 0.0412 -0.5982 179.4959 179.791 -0.1149 0.0649 -179.4898 179.9711 0.4165 0.7221 -178.7609 -179.7234 0.7936 -1.0121 179.1234 178.5193 -1.3451 122.3419 -114.7937 4.646 -57.1401 65.7243 -174.836 139.9336 -38.638 15.2411 -163.3304 -95.7443 85.6842 -178.5995 3.7314 0.2344 -177.4347 178.2864 -4.2732 -0.5118 176.9286 -0.1876 178.4924 -179.1118 -0.4318 0.1285 177.7933 -178.9062 -1.2415 0.5989 -176.8569 179.4163 1.9604 -69.7124 50.6383 169.9351 112.9512 -126.6981 -7.4012 -43.804 76.0425 -162.9881 133.2785 -106.8751 14.0944 -39.6172 79.124 -161.9357 161.6531 -79.6057 39.3345 43.0488 164.9976 -75.7232 -158.205 -36.2562 83.023 -160.6686 -38.937 80.2015 40.7138 162.4454 -78.4162 -93.416 144.7441 30.6606 46.8473 50.4826 171.716 -68.2542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00091 0.00141 0.00164 0.00204 0.00288 0.00317 0.00348 0.00492 0.00802 0.00885 0.00968 0.01210 0.01300 0.01424 0.01757 0.01804 0.01874 0.01976 0.02231 0.02526 0.02576 0.02705 0.02917 0.03046 0.03073 0.03894 0.04337 0.04663 0.04793 0.05159 0.05230 0.05349 0.05548 0.05557 0.05655 0.05781 0.05919 0.06136 0.06197 0.06979 0.08461 0.08823 0.09508 0.09695 0.10293 0.10640 0.10976 0.11488 0.11678 0.11945 0.12075 0.12110 0.12181 0.12712 0.13188 0.13314 0.13510 0.13594 0.13834 0.14165 0.14667 0.15557 0.16062 0.18240 0.18249 0.18345 0.18408 0.18560 0.18756 0.18941 0.19405 0.19551 0.20463 0.22333 0.22998 0.23579 0.25748 0.28089 0.28821 0.30452 0.31167 0.31417 0.32207 0.33025 0.33149 0.33631 0.33825 0.33973 0.34064 0.34299 0.34326 0.34614 0.34950 0.35056 0.35249 0.35353 0.35418 0.35475 0.35601 0.36077 0.36166 0.36228 0.36406 0.37017 0.38197 0.38366 0.38556 0.40734 0.42274 0.42941 0.44367 0.45155 0.48640 0.48727 0.48946 0.52387 0.54922 0.60085 0.79220 Angle between quadratic step and forces= 78.64 degrees. 1 2 0.00033919 0.00000013 0.00000009 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 R37 R38 R39 R40 R41 R42 R43 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.63716 2.63370 2.06575 2.63283 2.06470 2.63881 2.06547 2.64691 2.06595 2.65929 3.04573 2.07102 3.04591 2.29935 4.36918 2.54949 2.54913 2.56412 2.05080 2.60139 2.05115 2.60247 2.74521 2.74910 2.82198 2.82194 2.82326 2.08278 2.09829 2.08394 4.77965 2.08354 2.08289 2.09773 2.08426 2.08437 2.09826 2.07394 2.07253 2.07150 2.07335 2.07436 2.07202 2.09273 2.09601 2.09444 2.07984 2.10100 2.10233 2.10112 2.09361 2.08845 2.12347 2.07949 2.08020 2.03875 2.20209 2.04231 2.13032 2.07012 2.08275 1.95682 1.95740 2.00492 1.90039 1.80521 1.82804 2.19822 2.23806 1.84671 2.28299 1.86248 2.13757 2.28285 1.86496 2.13515 1.92628 2.17672 2.17941 1.92429 2.18332 2.17464 2.06755 2.07803 2.07670 1.94685 1.94744 1.95433 1.85545 1.90045 1.85423 1.92664 1.94618 1.94976 1.94834 1.89837 1.85576 1.86083 1.95067 1.95373 1.95321 1.89075 1.85570 1.85417 1.92952 1.91456 1.89201 1.90405 1.91571 1.90788 2.10017 1.90695 1.93126 1.89149 1.89999 1.91015 1.92386 0.00552 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5.703879 6.828081 6.663547 4.105043 3.669711 3.495796 4.828091 5.801252 5.294941 6.467642 6.579703 6.158073 5.614093 6.102685 5.901846 6.184400 1.096465 1.790791 1.799872 0.000000 C15H23BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.88936999999993 AuxInfo=1/0/N:35,39,2,1,3,6,4,13,14,5,12,11,20,17,18;22,26,30,21/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;4.3/rA:42nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3CHHHCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s2;s17;s35;s35;s35;s18;s39;s39;s39;/rC:-4.2534,-1.9112,-.4614;-5.0627,-1.1051,.3404;-4.5888,.1396,.7492;-3.315,.5693,.3714;-2.4771,-.2235,-.4232;-2.9862,-1.4686,-.8366;-4.6143,-2.886,-.7996;-5.2151,.7849,1.3704;-2.9602,1.5462,.7106;-2.371,-2.1161,-1.4717;-.9831,.1507,-.8979;.0964,-.9506,-.429;1.8322,-2.3627,-.4619;1.2065,-2.5058,.7336;2.7166,-2.8479,-.862;1.4355,-3.1426,1.5822;1.1343,-1.4046,-1.1618;.148,-1.6247,.7383;-.9061,.2888,-2.1043;-.151,2.1236,-.0257;3.9232,-.1788,.4805;3.9227,.8669,-.5856;2.9348,1.3459,-.6822;4.6432,1.6809,-.3595;4.2181,.457,-1.5658;3.1731,.0917,1.7431;2.191,.5497,1.5396;3.0205,-.8277,2.3317;3.7187,.8017,2.3991;5.0078,-1.2063,.4887;4.7262,-2.0935,1.0803;5.2694,-1.5376,-.5303;5.945,-.8159,.9384;-6.0579,-1.4438,.6381;1.4947,-.9116,-2.4799;.744,-1.2117,-3.222;1.5616,.1829,-2.4596;2.4712,-1.3296,-2.7506;-.7458,-1.4134,1.8665;-.8762,-.3361,2.0281;-1.7276,-1.8645,1.6724;-.2911,-1.8637,2.7568; 0.3907093 0.1950250 0.1540976 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1016.85641048076 -1016.85641048 1 0.7548 8.240706079797e+02 -5.673425082584e+03 2.142680989225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572512414 LenY= 1572341404 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7548 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12706 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 2.20D+02 3.75D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 1.78D+01 4.13D-01. 126 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 4.45D-01 9.48D-02. 126 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 6.22D-03 7.30D-03. 126 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 5.98D-05 6.90D-04. 126 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 5.34D-07 6.87D-05. 126 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 4.35D-09 7.99D-06. 60 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 3.48D-11 4.91D-07. 6 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 2.81D-13 5.47D-08. 3 vectors produced by pass 9 Test12= 4.94D-14 1.00D-09 XBig12= 3.29D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.08D-15 Solved reduced A of dimension 951 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.521 2.437 208.654 -18.152 8.121 175.062 245.857 0.625 250.908 -23.282 14.080 217.387 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 C C C C C C H H H H B C C C H H N N H I C C H H H C H H H C H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 13 13 1 1 14 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 1 1 13 1 1 1 -0.00000 0.00001 -0.00000 0.00001 0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00034 0.00174 0.00255 0.00064 -0.00020 0.00435 0.00023 -0.00001 0.00000 0.22123 -0.03790 0.00597 0.02514 0.00562 -0.03849 0.00693 0.00423 0.02393 -0.03882 0.00581 0.00534 0.02437 -0.00000 -0.00021 0.00007 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00253 0.00601 -0.00363 0.01263 0.10258 -0.00085 -0.00009 0.00252 -0.00370 -0.00082 -0.03180 -0.38467 1.95628 2.86728 2.84826 -0.89604 1.40399 0.07288 -0.02768 0.00054 248.70106 -42.61119 26.66901 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115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0245 29.3286 40.6202 47.1937 53.7828 66.2078 72.0658 79.6572 97.8550 101.2552 114.5232 152.1389 153.4017 159.7102 194.4930 203.3731 204.9356 208.3789 238.4726 251.2418 281.0263 290.8080 303.6216 345.6727 393.3599 396.8577 416.5846 465.3918 483.9965 552.3680 598.0168 621.3359 640.8376 641.1673 704.1578 726.5350 731.4071 758.3747 768.2446 783.2209 792.9567 824.6124 866.8904 884.9128 930.9866 933.9167 946.9371 952.0701 968.4633 1012.1996 1015.7244 1017.4872 1019.1442 1035.8175 1045.5057 1064.0071 1075.0670 1088.5105 1091.0435 1103.9018 1106.3208 1145.8046 1147.0729 1150.4165 1175.2165 1194.8279 1204.5721 1239.9328 1263.7099 1306.9445 1309.5113 1319.8868 1362.0216 1394.1319 1399.1681 1410.7349 1418.4772 1429.4823 1447.8587 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AuxInfo=1/0/N:35,39,2,1,3,6,4,13,14,5,12,11,20,17,18;22,26,30,21/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;4.3/rA:42nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3CHHHCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s2;s17;s35;s35;s35;s18;s39;s39;s39;/rC:-4.2635,-1.2671,-1.2628;-5.0544,-1.4896,-.1348;-4.5756,-1.1068,1.1164;-3.3149,-.5194,1.2407;-2.4953,-.2946,.1273;-3.0094,-.6747,-1.1263;-4.6287,-1.5518,-2.2531;-5.1877,-1.2674,2.0075;-2.9558,-.2345,2.2333;-2.4087,-.5042,-2.027;-1.0168,.3467,.1484;.0807,-.6369,-.5042;1.8219,-1.3675,-1.7051;1.2303,-2.4482,-1.1368;2.6974,-1.2913,-2.3419;1.4859,-3.5022,-1.1816;1.1002,-.2654,-1.3059;.1679,-1.9788,-.3967;-.9739,1.4196,-.4239;-.1709,.7711,2.2579;3.9273,-.8488,.6032;3.892,.6221,.8585;2.8995,.9484,1.2093;4.6144,.9169,1.6485;4.1623,1.2033,-.0389;3.211,-1.753,1.5515;2.2214,-1.3506,1.8243;3.0793,-2.7633,1.1309;3.7709,-1.8755,2.5022;5.0168,-1.4114,-.2503;4.7561,-2.4092,-.6413;5.2518,-.7545,-1.1046;5.9641,-1.5356,.3155;-6.0392,-1.9524,-.233;1.4216,1.1082,-1.6529;.6521,1.5291,-2.3126;1.4836,1.7149,-.7413;2.3923,1.1185,-2.1619;-.6954,-2.8097,.4282;-.8267,-2.3341,1.4082;-1.6799,-2.9313,-.0419;-.214,-3.7862,.558; Gaussian 16 8-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C15H23BIN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.88936999999993 AuxInfo=1/0/N:35,39,2,1,3,6,4,13,14,5,12,11,20,17,18;22,26,30,21/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;4.3/rA:42nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3CHHHCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s2;s17;s35;s35;s35;s18;s39;s39;s39;/rC:-4.2635,-1.2671,-1.2628;-5.0544,-1.4896,-.1348;-4.5756,-1.1068,1.1164;-3.3149,-.5194,1.2407;-2.4953,-.2946,.1273;-3.0094,-.6747,-1.1263;-4.6287,-1.5518,-2.2531;-5.1877,-1.2674,2.0075;-2.9558,-.2345,2.2333;-2.4087,-.5042,-2.027;-1.0168,.3467,.1484;.0807,-.6369,-.5042;1.8219,-1.3675,-1.7051;1.2303,-2.4482,-1.1368;2.6974,-1.2913,-2.3419;1.4859,-3.5022,-1.1816;1.1002,-.2654,-1.3059;.1679,-1.9788,-.3967;-.9739,1.4196,-.4239;-.1709,.7711,2.2579;3.9273,-.8488,.6032;3.892,.6221,.8585;2.8995,.9484,1.2093;4.6144,.9169,1.6485;4.1623,1.2033,-.0389;3.211,-1.753,1.5515;2.2214,-1.3506,1.8243;3.0793,-2.7633,1.1309;3.7709,-1.8755,2.5022;5.0168,-1.4114,-.2503;4.7561,-2.4092,-.6413;5.2518,-.7545,-1.1046;5.9641,-1.5356,.3155;-6.0392,-1.9524,-.233;1.4216,1.1082,-1.6529;.6521,1.5291,-2.3126;1.4835,1.7149,-.7413;2.3923,1.1185,-2.1619;-.6954,-2.8097,.4282;-.8267,-2.3341,1.4082;-1.6799,-2.9313,-.0419;-.214,-3.7862,.558; chk=48_tBuI_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 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_tBuI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1052 A 930 A 930 1418 1052 79 78 1689.8578981482 42 42 42 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 -0.0408232490 0.000000 1.395527 0.000000 2.404926 1.393235 0.000000 2.779715 2.420572 1.396398 0.000000 2.450445 2.836444 2.442421 1.400687 0.000000 1.393694 2.414372 2.769359 2.391736 1.407234 0.000000 1.093149 2.161540 3.399104 3.872804 3.434810 2.158930 0.000000 3.398427 2.157892 1.092999 2.157565 3.424996 3.862302 4.306493 0.000000 3.872857 3.403956 2.152246 1.093254 2.156534 3.388713 4.965980 2.469725 0.000000 2.146205 3.398675 3.865120 3.391073 2.166195 1.095937 2.465124 4.958083 4.303678 0.000000 3.890610 4.444541 3.964143 2.687811 1.611730 2.576523 4.734644 4.843358 2.905838 2.719136 0.000000 4.454740 5.218473 4.952581 3.819477 2.674300 3.152312 5.106257 5.870477 4.107994 2.921245 1.611826 0.000000 6.102305 7.054402 6.996957 5.981991 4.811208 4.914929 6.476462 7.932804 6.294535 4.329784 3.799041 2.237845 0.000000 5.620690 6.435804 6.370573 5.480064 4.485087 4.595641 6.031315 7.243730 5.812106 4.220610 3.809561 2.236615 1.356876 0.000000 7.044117 8.062339 8.055474 7.041216 5.835670 5.867326 7.331294 9.005210 7.348969 5.176030 4.762377 3.263835 1.085237 2.223382 0.000000 6.169051 6.922512 6.910876 6.149132 5.277478 5.310816 6.506888 7.726702 6.485932 4.986974 4.779786 3.262363 2.223480 1.085424 2.775276 0.000000 5.456574 6.383466 6.228142 5.103183 3.870727 4.133783 5.947409 7.177784 5.383054 3.590142 2.640329 1.349133 1.376595 2.193262 2.162630 3.262069 0.000000 4.571019 5.251716 5.054807 4.115941 3.194374 3.511154 5.160999 5.913523 4.440364 3.386897 2.666204 1.348940 2.195747 1.377169 3.264138 2.161895 2.152060 0.000000 4.329383 5.019678 4.661249 3.465681 2.357336 3.003770 5.052948 5.557715 3.704650 2.886089 1.216763 2.312575 4.150441 4.508505 4.950368 5.554140 2.814039 3.585168 0.000000 5.770545 5.889308 4.922498 3.547476 3.328380 4.647607 6.753997 5.420975 2.960979 4.999439 2.312068 3.110438 4.924485 4.883749 5.799861 5.730260 3.923074 3.837111 2.873606 0.000000 8.411061 9.034675 8.522259 7.277608 6.464018 7.151144 9.047492 9.232054 7.100050 6.868873 5.106890 4.008418 3.167048 3.586054 3.222096 4.023258 3.460901 4.050840 5.497494 4.707109 0.000000 8.636074 9.245759 8.646182 7.306750 6.494101 7.297305 9.327925 9.345206 7.036776 7.020953 4.967592 4.238904 3.849170 4.526944 3.915395 5.192448 3.642357 4.712637 5.094896 4.299748 1.493328 0.000000 7.894786 8.426956 7.752985 6.385385 5.640863 6.557729 8.655152 8.423155 6.060637 6.384361 4.101798 3.659865 3.875361 4.452796 4.203293 5.246174 3.322189 4.313775 4.229941 3.249297 2.157242 1.102158 0.000000 9.594969 10.122111 9.425244 8.068642 7.370917 8.267731 10.332084 10.049014 7.679555 8.053150 5.855464 5.253880 4.925828 5.525844 4.947137 6.109525 4.740939 5.686765 5.981398 4.826153 2.163953 1.110370 1.770599 0.000000 8.865333 9.602453 9.111606 7.778989 6.826036 7.492775 9.474888 9.885077 7.608972 7.074281 5.252790 4.501330 3.855159 4.809926 3.697551 5.532632 3.624718 5.119364 5.155129 4.923249 2.163009 1.102772 1.793810 1.770279 0.000000 8.001514 8.439718 7.825454 6.648676 6.059472 6.857569 8.716389 8.425087 6.387437 6.778336 4.924619 3.907698 3.561460 3.410798 3.954164 3.675001 3.851435 3.620304 5.610812 4.278668 1.493306 2.566223 2.740776 3.017933 3.489154 0.000000 7.182673 7.536164 6.838096 5.628621 5.122713 6.043482 7.974245 7.411850 5.311852 6.081632 4.021867 3.242461 3.552019 3.309850 4.193693 3.769064 3.497575 3.089348 4.789404 3.226833 2.157055 2.759626 2.474549 3.301423 3.709570 1.102562 0.000000 7.866721 8.329535 7.832120 6.777362 6.178857 6.821240 8.504829 8.446918 6.635680 6.722637 5.236005 4.023245 3.401829 2.942905 3.791142 2.903936 4.011816 3.380117 6.028491 4.932107 2.159326 3.492235 3.716864 4.021028 4.274904 1.102215 1.792356 0.000000 8.893644 9.218892 8.495625 7.323814 6.885113 7.783312 9.657646 8.992879 6.929159 7.783381 5.779324 4.918297 4.664561 4.474937 4.995830 4.630133 4.922065 4.625541 6.475548 4.754102 2.164343 2.992361 3.225682 3.039366 4.011087 1.110070 1.770885 1.773970 0.000000 9.336491 10.072148 9.694065 8.510907 7.604074 8.107389 9.852223 10.452330 8.432971 7.688806 6.297187 5.002936 3.510815 4.024792 3.125477 4.207897 4.215185 4.884142 6.628222 6.161672 1.494004 2.574799 3.490288 3.031250 2.758851 2.573769 3.481666 2.736636 3.056734 0.000000 9.112842 9.866498 9.584700 8.500228 7.592466 7.971602 9.560715 10.353738 8.512653 7.542119 6.445570 5.001912 3.290349 3.560718 2.894805 3.490139 4.289949 4.614793 6.894930 6.541755 2.161149 3.490669 4.259720 4.040604 3.710167 2.761585 3.691137 2.465273 3.337175 1.102942 0.000000 9.530398 10.377769 10.081407 8.885033 7.857935 8.261585 9.978892 10.905618 8.875594 7.719877 6.486794 5.207169 3.535575 4.363765 2.888511 4.662369 4.185189 5.276876 6.629453 6.560459 2.163356 2.756448 3.713199 3.283293 2.481084 3.495316 4.256461 3.708427 4.056925 1.103003 1.788395 0.000000 10.352115 11.027734 10.578748 9.380153 8.552011 9.129226 10.899735 11.282622 9.215968 8.755247 7.232148 6.007790 4.611803 5.034985 4.218092 5.114988 5.282060 5.856509 7.577315 6.836026 2.168637 3.040391 4.044879 3.100569 3.297520 3.025638 4.039595 3.239405 3.115574 1.110351 1.771374 1.770413 0.000000 2.164116 1.092592 2.162862 3.412829 3.929031 3.407413 2.496167 2.492788 4.305940 4.300735 5.536764 6.265581 8.019185 7.342223 9.011884 7.741386 7.414053 6.209398 6.088028 6.932471 10.062233 10.317430 9.507610 11.192560 10.680182 9.422869 8.534178 9.255582 10.184594 11.069286 10.812718 11.387800 12.023053 0.000000 6.173661 7.140789 6.967121 5.784105 4.525360 4.805128 6.636355 7.919896 6.005489 4.172619 3.125737 2.482520 2.508390 3.598756 2.803561 4.634826 1.452701 3.560720 2.710277 4.235998 3.898527 3.556179 3.225175 4.596747 3.182030 4.653678 4.333137 5.048353 5.629026 4.608826 4.951216 4.294291 5.612372 8.188199 0.000000 5.751874 6.813186 6.784896 5.706114 4.380126 4.435157 6.114098 7.783821 6.065656 3.685721 3.200016 2.879005 3.182388 4.187576 3.484039 5.223765 2.105769 4.026169 2.494629 4.705489 4.988318 4.623372 4.218020 5.636061 4.194877 5.679050 5.279136 6.014445 6.670828 5.652438 5.928420 5.275516 6.672062 7.824296 1.097481 0.000000 6.495592 7.306225 6.937294 5.652027 4.541360 5.103404 7.093364 7.807444 5.688215 4.661211 2.985867 2.748684 3.247223 4.189510 3.615543 5.235597 2.094542 3.936053 2.495403 3.552924 3.788431 3.091009 2.529280 4.018759 2.816143 4.501952 4.064975 5.109374 5.351895 4.743264 5.265707 4.519919 5.635406 8.384468 1.096734 1.787392 0.000000 7.127373 8.146460 8.015679 6.843463 5.579122 5.785023 7.512207 8.974083 7.053400 5.069641 4.189950 3.342648 2.591145 3.888794 2.435633 4.809680 2.077858 4.201991 3.800388 5.121102 3.724578 3.408580 3.413409 4.415636 2.765325 4.765029 4.692081 5.136417 5.711214 4.116123 4.510471 3.578063 5.093074 9.178356 1.096192 1.794334 1.788772 0.000000 4.239100 4.589096 4.292914 3.573082 3.107363 3.511237 4.923585 5.005357 3.872835 3.778645 3.185009 2.488466 3.601140 2.507610 4.635781 2.798074 3.564378 1.454764 4.323238 4.055216 5.024461 5.745199 5.258941 6.600880 6.318165 4.199813 3.547651 3.839893 5.012237 5.919914 5.569878 6.476331 6.781222 5.452361 4.915504 5.305917 5.156290 5.627916 0.000000 4.481531 4.578981 3.955470 3.084147 2.929894 3.733771 5.335878 4.529434 3.101914 4.201327 2.968087 2.713026 4.200249 3.274261 5.250673 3.663258 3.918971 2.091199 4.179480 3.285411 5.045196 5.595298 4.969710 6.342902 6.284605 4.081761 3.229706 3.939288 4.748165 6.143952 5.947552 6.764391 6.924277 5.478111 5.125770 5.563707 5.133346 5.918406 1.097172 0.000000 3.306831 3.670734 3.613271 3.183654 2.765116 2.834725 3.935420 4.390189 3.751948 3.219063 3.349826 2.928748 4.180275 3.146600 5.209670 3.412755 4.053851 2.108976 4.424347 4.612379 6.016105 6.669639 6.130918 7.568701 7.157211 5.277120 4.604493 4.904475 6.107258 6.870190 6.484906 7.342763 7.778556 4.471990 5.341522 5.521735 5.664247 6.121955 1.097703 1.785340 0.000000 5.104844 5.402171 5.149239 4.555590 4.192993 4.509130 5.690680 5.760514 4.789402 4.719113 4.230034 3.336596 3.888056 2.597751 4.807327 2.448781 4.194926 2.079470 5.351819 4.864193 5.077459 6.031848 5.703879 6.828081 6.663547 4.105043 3.669711 3.495796 4.828091 5.801252 5.294941 6.467642 6.579703 6.158073 5.614093 6.102685 5.901846 6.184400 1.096465 1.790791 1.799872 0.000000 C15H23BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.88936999999993 AuxInfo=1/0/N:35,39,2,1,3,6,4,13,14,5,12,11,20,17,18;22,26,30,21/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;4.3/rA:42nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3CHHHCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s2;s17;s35;s35;s35;s18;s39;s39;s39;/rC:-4.2534,-1.9112,-.4614;-5.0627,-1.1051,.3404;-4.5888,.1396,.7492;-3.315,.5693,.3714;-2.4771,-.2235,-.4232;-2.9862,-1.4686,-.8366;-4.6143,-2.886,-.7996;-5.2151,.7849,1.3704;-2.9602,1.5462,.7106;-2.371,-2.1161,-1.4717;-.9831,.1507,-.8979;.0964,-.9506,-.429;1.8322,-2.3627,-.4619;1.2065,-2.5058,.7336;2.7166,-2.8479,-.862;1.4355,-3.1426,1.5822;1.1343,-1.4046,-1.1618;.148,-1.6247,.7383;-.9061,.2888,-2.1043;-.151,2.1236,-.0257;3.9232,-.1788,.4805;3.9227,.8669,-.5856;2.9348,1.3459,-.6822;4.6432,1.6809,-.3595;4.2181,.457,-1.5658;3.1731,.0917,1.7431;2.191,.5497,1.5396;3.0205,-.8277,2.3317;3.7187,.8017,2.3991;5.0078,-1.2063,.4887;4.7262,-2.0935,1.0803;5.2694,-1.5376,-.5303;5.945,-.8159,.9384;-6.0579,-1.4438,.6381;1.4947,-.9116,-2.4799;.744,-1.2117,-3.222;1.5616,.1829,-2.4596;2.4712,-1.3296,-2.7506;-.7458,-1.4134,1.8665;-.8762,-.3361,2.0281;-1.7276,-1.8645,1.6724;-.2911,-1.8637,2.7568; 0.3907093 0.1950250 0.1540976 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1033 1033 1033 1033 1033 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1017.26333887649 -1017.44294911262 -0.179610236127 -1017.62895559277 -0.186006480151 -1017.62923056682 -0.000274974048 -1017.62928849221 -0.000057925390 -1017.62929689205 -0.000008399840 -1017.62929733248 -0.000000440433 -1017.62929742525 -0.000000092765 -1017.62929743453 -0.000000009285 -1017.62929743573 -0.000000001201 -1017.62929743600 -0.000000000261 -1017.62929743609 -0.000000000090 -1017.62929743612 -0.000000000030 -1017.62929744 13 0.7550 8.290889245712e+02 -5.679925345312e+03 2.143390048405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570627940 LenY= 1569520184 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7550 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 C C C C C C H H H H B C C C H H N N H I C C H H H C H H H C H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 13 13 1 1 14 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 1 1 13 1 1 1 -0.00000 0.00000 -0.00000 0.00001 0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00022 0.00167 0.00086 0.00061 -0.00021 0.00280 0.00002 -0.00001 0.00000 0.09820 -0.02643 0.00635 0.02715 0.00597 -0.02693 0.00743 0.00443 0.02581 -0.02736 0.00612 0.00564 0.02621 -0.00000 -0.00017 0.00007 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00171 0.00321 -0.00281 0.00581 0.07531 -0.00180 -0.00012 0.00266 -0.00301 -0.00087 -0.02939 -0.24929 1.87291 0.96968 2.71725 -0.93185 0.90490 0.00652 -0.03073 0.00116 110.39134 -29.70806 28.36680 121.35157 26.70060 -30.27922 33.19371 19.80078 115.36442 -30.76309 27.36200 25.19040 117.15829 -0.00113 -0.19550 0.30424 0.24509 0.02613 -0.02144 0.04284 0.03416 -0.00448 -0.00061 0.00115 -0.00100 0.00207 0.02687 -0.00064 -0.00004 0.00095 -0.00107 -0.00031 -0.01049 -0.08895 0.66830 0.34601 0.96958 -0.33251 0.32289 0.00233 -0.01097 0.00041 39.39038 -10.60057 10.12198 43.30126 9.52744 -10.80438 11.84434 7.06541 41.16489 -10.97704 9.76344 8.98856 41.80499 -0.00040 -0.06976 0.10856 0.08745 0.00932 -0.00765 0.01529 0.01219 -0.00160 -0.00057 0.00107 -0.00094 0.00194 0.02512 -0.00060 -0.00004 0.00089 -0.00100 -0.00029 -0.00980 -0.08315 0.62474 0.32345 0.90638 -0.31083 0.30184 0.00217 -0.01025 0.00039 36.82259 -9.90954 9.46215 40.47853 8.90636 -10.10006 11.07223 6.60483 38.48143 -10.26146 9.12698 8.40261 39.07980 -0.00038 -0.06521 0.10148 0.08175 0.00872 -0.00715 0.01429 0.01140 -0.00150 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 0.000482 0.000397 0.000482 0.000730 0.001118 0.000771 0.000351 0.000365 0.000736 0.000744 0.001910 0.004462 0.002141 0.003619 -0.003398 -0.000325 0.007859 0.003157 0.001145 0.001877 0.256185 -0.007448 -0.005451 -0.005562 -0.006702 -0.005251 0.005896 -0.003826 -0.006321 0.011695 -0.003810 0.003941 0.010558 0.000291 0.000107 0.000170 0.000182 -0.001784 0.001823 0.001897 0.001186 0.001112 -0.000228 -0.000199 -0.000238 -0.000366 -0.000562 -0.000399 -0.000156 -0.000180 -0.000317 -0.000387 -0.001006 -0.002883 0.000085 0.005490 0.005539 0.001417 -0.003050 0.000943 -0.000827 -0.000511 0.008753 0.007569 0.006558 0.008088 -0.005961 -0.009899 -0.004220 -0.008142 -0.003204 -0.001290 0.009940 0.001399 -0.003250 -0.000142 -0.002152 -0.001147 -0.002313 -0.002286 -0.001008 -0.001123 -0.000591 -0.000824 -0.000254 -0.000198 -0.000244 -0.000364 -0.000556 -0.000373 -0.000196 -0.000185 -0.000419 -0.000358 -0.000903 -0.001579 -0.002226 -0.009109 -0.002141 -0.001092 -0.004808 -0.004101 -0.000318 -0.001366 -0.264939 -0.000121 -0.001107 -0.002526 0.012663 0.015151 -0.001676 0.011969 0.009525 -0.010405 -0.006130 -0.005340 -0.007308 -0.000149 0.002045 0.000976 0.002131 0.004070 -0.000815 -0.000775 -0.000595 -0.000288 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 0.000143 0.000048 -0.000036 -0.000131 -0.000032 0.000191 0.000170 -0.000065 -0.000295 0.000344 -0.000360 0.000384 0.003473 0.015798 0.003687 0.003144 0.013148 0.006137 -0.000278 -0.001657 0.676304 0.005768 -0.007611 0.005926 0.002021 -0.001611 -0.006712 0.002823 -0.000156 -0.013944 -0.009791 -0.009900 -0.006859 0.000052 0.000849 0.000433 -0.000525 0.000949 0.000693 0.000014 0.000491 0.000881 0.000084 0.000017 -0.000026 0.000029 0.000202 0.000239 0.000084 -0.000056 -0.000047 0.000395 0.000837 0.001299 0.000967 0.003143 0.001716 -0.000546 0.012175 0.001219 0.001096 0.000478 0.484694 -0.001581 0.005859 -0.001673 -0.003906 -0.005790 -0.011209 -0.007952 -0.003550 0.003058 0.004298 -0.007497 0.004005 -0.000008 0.003620 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5.03298 5.04901 5.05349 5.05867 5.06469 5.06787 5.07615 5.08782 5.09870 5.10461 5.11113 5.12662 5.13969 5.18004 5.19612 5.21266 5.21623 5.22322 5.26040 5.26840 5.27520 5.27735 5.28017 5.28158 5.28903 5.30448 5.30997 5.31188 5.31876 5.32766 5.33855 5.36298 5.38809 5.39204 5.39259 5.40397 5.40966 5.41176 5.42023 5.42589 5.42958 5.43429 5.43998 5.44710 5.45036 5.45438 5.46527 5.47651 5.47994 5.48667 5.49929 5.50317 5.52936 5.53074 5.54162 5.54864 5.56207 5.57480 5.58016 5.60217 5.60422 5.61936 5.63330 5.66164 5.68386 5.69633 5.71428 5.73380 5.73710 5.74586 5.75416 5.77365 5.79002 5.79432 5.79747 5.81528 5.83706 5.84526 5.85208 5.86137 5.92241 5.93632 6.02926 6.04236 6.05594 6.11005 6.12599 6.24825 6.25579 6.27114 6.30568 6.67438 6.68787 15.56914 22.86742 22.87963 23.10168 23.20411 23.27261 23.29673 23.37614 23.53341 23.63000 23.64599 23.70600 23.75534 23.83530 23.84572 24.04948 33.19875 33.30481 34.90150 34.93732 35.15623 43.13736 119.82589 2-A. 4.0664 -6.2896 0.7405 7.5262 -136.0622 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-10-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1017.6292974 S2=0.755011 S2-1=0. 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