Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 74 75 353 (5D, 7F) def2SVP 96 96 C1[X(C15H15BIN2)] C1[X(C15H15BIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 345.88936999999993 0 2 AuxInfo=1/0/N:2,1,3,6,4,12,13,5,11,10,16,17;22,23,27,24,26,25,20/E:(2,3)(4,5)(6,7)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3C3HHHBC3C3C3HHNNHHIHC3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s6;s5;s10;;s12;s12;s13;s11s12;s11s13;s17;s10;;s16;;s22;s23;s20s24;s25;s22s26;s22;s23;s24;s26;s27;s1;s2;/rC:-3.9472,-1.4535,.9362;-4.3392,-.1678,.5614;-3.3708,.8164,.3729;-2.0226,.5161,.5629;-1.597,-.771,.9483;-2.5985,-1.7448,1.1243;-3.6608,1.822,.059;-1.2897,1.3009,.3555;-2.305,-2.757,1.4146;-.0947,-1.1732,1.2137;.8608,-.0731,1.8479;2.6778,.9903,2.6315;1.6093,1.8117,2.8159;3.729,1.1309,2.8603;1.5425,2.808,3.2399;2.1865,-.1588,2.0569;.5145,1.1284,2.3382;-.4426,1.4651,2.2968;.1201,-2.2781,1.6613;1.2177,-1.5825,-1.0631;2.7288,-.938,1.6964;-.4174,3.2661,-1.7175;.712,3.0213,-.9332;1.2209,1.7223,-.8314;.599,.6693,-1.4961;-.5134,.917,-2.2952;-1.0224,2.2136,-2.4078;-.818,4.2793,-1.8012;1.2045,3.8479,-.4112;2.1171,1.5434,-.2234;-1.0078,.0916,-2.8192;-1.903,2.4039,-3.0277;-4.6986,-2.2338,1.08;-5.3964,.0633,.4098; /usr/local/CompChem/Gaussian/g16/g16 Output=47_PhI_TS.log chk=47_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 12 12 12 12 12 1 1 1 11 12 12 12 1 1 14 14 1 1 127 1 12 12 12 12 12 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 126.9004000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 3 0 0 0 1 1 2 2 1 1 5 1 0 0 0 0 0 0 1 1 1 1 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 10 10 10 11 11 12 12 12 13 13 16 17 20 22 22 22 23 23 24 24 25 26 26 27 2 6 33 3 34 4 7 5 8 6 10 9 24 25 26 11 19 20 16 17 13 14 16 15 17 21 18 25 23 27 28 24 29 25 30 26 27 31 32 1.3955 1.3926 1.0927 1.3936 1.0927 1.3942 1.0927 1.4093 1.0937 1.4079 1.5777 1.0931 2.8088 2.7192 2.7885 1.5892 1.2113 2.6596 1.3448 1.3431 1.3603 1.0851 1.3755 1.0849 1.3761 1.0154 1.0154 2.3751 1.3966 1.3965 1.0927 1.3988 1.0947 1.3919 1.0977 1.3918 1.3975 1.0956 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 24 5 5 5 11 11 19 10 10 16 13 13 14 12 12 15 11 11 12 11 11 13 10 23 23 27 22 22 24 8 8 23 23 25 8 20 20 24 8 8 25 25 27 22 22 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 20 22 22 22 23 23 23 24 24 24 24 24 25 25 25 25 26 26 26 26 26 27 27 27 6 33 33 3 34 34 4 7 7 5 8 8 6 10 10 5 9 9 24 25 26 26 11 19 20 19 20 20 16 17 17 14 16 16 15 17 17 12 21 21 13 18 18 25 27 28 28 24 29 29 23 30 25 30 30 20 24 26 26 27 31 27 31 31 26 32 32 120.0721 120.002 119.9257 119.4554 120.2599 120.2833 120.0985 120.2874 119.6057 121.7348 117.881 120.3172 116.811 124.501 118.6794 121.8266 119.3109 118.8624 141.8894 115.3377 105.5488 50.9612 117.5903 117.6206 111.4143 112.1671 98.7125 95.0747 127.6324 127.5835 104.7444 130.8612 106.2944 122.8444 130.9882 106.1436 122.8681 111.3268 121.3486 126.7705 111.4549 121.6557 126.823 83.201 119.7219 120.1335 120.1398 119.8551 119.9491 120.1904 81.0782 118.1163 120.3467 119.2512 120.402 106.0809 120.9154 118.7881 119.7795 81.2256 115.6453 120.1617 120.0831 119.739 120.1088 119.8622 120.0251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 33 33 2 2 33 33 1 1 34 34 2 2 7 7 3 3 8 8 3 3 3 5 5 5 4 4 10 10 4 4 4 6 6 6 4 4 26 26 4 4 4 24 24 5 5 19 19 20 20 5 11 19 10 10 17 17 10 10 16 16 14 14 16 16 13 13 14 14 12 12 15 15 10 10 10 27 27 28 28 23 23 28 28 22 22 22 29 29 29 23 23 30 30 20 20 24 24 8 8 25 25 31 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 10 10 10 10 10 10 24 24 24 24 25 26 26 26 26 11 11 11 11 11 11 20 20 20 16 16 16 16 17 17 17 17 13 13 13 13 16 16 16 16 17 17 17 17 25 25 25 23 23 23 23 27 27 27 27 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 3 34 3 34 5 9 5 9 4 7 4 7 5 8 5 8 6 10 6 10 24 25 26 24 25 26 1 9 1 9 11 19 20 11 19 20 23 30 23 30 20 27 31 27 31 16 17 16 17 16 17 25 25 25 12 21 12 21 13 18 13 18 15 17 15 17 11 21 11 21 11 18 11 18 8 24 26 24 29 24 29 26 32 26 32 8 25 30 8 25 30 20 26 20 26 27 31 27 31 22 32 22 32 22 32 0.2477 179.8074 -179.5995 -0.0398 0.0668 -179.7909 179.914 0.0563 -0.225 178.7134 -179.7846 -0.8461 -0.1126 176.9191 -179.0583 -2.0266 0.4101 -178.5081 -176.5505 4.5314 -138.1621 -122.453 -92.9569 38.9135 54.6226 84.1188 -0.3872 179.4711 178.5965 -1.5452 34.2365 173.1668 -78.6266 -144.6629 -5.7326 102.474 156.3218 -85.1936 94.6559 -146.8595 -40.6533 120.1238 1.264 -94.2005 146.9397 -174.185 8.461 44.7593 -132.5947 -54.3934 128.2527 58.9174 -65.3738 -178.7536 -179.7724 8.2156 -1.9404 -173.9524 179.565 -3.2083 1.7316 178.9583 -0.2407 179.7201 179.719 -0.3202 1.4402 172.9201 -178.5962 -7.1163 -0.8947 -177.9455 179.0701 2.0193 -13.2828 73.3621 -98.3715 -0.7267 178.4241 -179.9285 -0.7776 1.1102 -179.6072 -179.6881 -0.4055 -63.5265 -0.7058 179.1618 117.3248 -179.8546 0.013 -169.8997 1.7527 10.2342 -178.1133 170.4632 -8.0657 -1.3665 -179.8953 63.8772 -115.4042 -0.0637 -179.3451 178.4703 -0.8112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 373 A 353 A 622 373 1587.7304387092 34 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. saddle point Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.19237 0.00136 0.00188 0.00463 0.00570 0.00806 0.00829 0.00891 0.00996 0.01096 0.01297 0.01333 0.01370 0.01456 0.01619 0.01772 0.01826 0.01880 0.01994 0.02097 0.02183 0.02233 0.02291 0.02336 0.02371 0.02426 0.02617 0.02685 0.02855 0.03018 0.03193 0.03704 0.04474 0.05067 0.05346 0.05540 0.05845 0.06061 0.06788 0.09901 0.10519 0.10580 0.10647 0.11003 0.11370 0.11618 0.11750 0.12055 0.12076 0.12227 0.12404 0.12919 0.13716 0.14541 0.16842 0.18275 0.18599 0.19190 0.19432 0.19489 0.22225 0.23517 0.24111 0.24846 0.27577 0.27960 0.28490 0.34032 0.34621 0.35079 0.35654 0.35782 0.36033 0.36149 0.36220 0.36291 0.36457 0.36614 0.37104 0.38501 0.38640 0.39817 0.41049 0.42692 0.42829 0.44973 0.45516 0.45941 0.47081 0.47470 0.47785 0.48307 0.48795 0.50150 0.52218 0.59233 1.234040735e-08 -2.28010590e-08 Linear search 1 2 0.00033578 0.00000007 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.63773 2.63080 2.06515 2.63350 2.06460 2.63432 2.06517 2.66479 2.06734 2.66334 2.97676 2.06581 5.45184 5.13643 5.27369 2.95845 2.29020 5.09483 2.56116 2.55614 2.56900 2.05053 2.60166 2.05025 2.60052 1.91414 1.91525 4.49509 2.63852 2.63852 2.06453 2.64282 2.06767 2.62230 2.07120 2.62406 2.64060 2.06681 2.06583 2.09686 2.09393 2.09239 2.08219 2.10054 2.10043 2.09677 2.09827 2.08803 2.12864 2.05137 2.10156 2.03237 2.17988 2.07091 2.12949 2.08121 2.07249 2.44802 1.99949 1.83917 0.88032 2.08483 2.05814 1.91734 1.97123 1.72755 1.59960 2.21365 2.25011 1.81942 2.28130 1.85776 2.14405 2.28289 1.85686 2.14342 1.94352 2.12531 2.20619 1.94626 2.12813 2.20824 1.44313 2.09329 2.09493 2.09489 2.09381 2.09488 2.09443 1.46360 2.04616 2.08371 2.09260 2.10687 1.86086 2.08355 2.08080 2.11699 1.45981 1.96666 2.08054 2.10365 2.09868 2.09758 2.09367 2.09187 0.00506 3.13853 -3.13346 0.00001 0.00382 -3.13736 -3.14084 0.00117 -0.00589 3.11900 -3.13936 -0.01447 -0.00211 3.07868 -3.12710 -0.04631 0.01045 -3.12299 -3.06862 0.08112 -2.39488 -2.11835 -1.60293 0.68690 0.96343 1.47884 -0.01131 3.12987 3.12267 -0.01934 0.59120 3.09924 -1.38514 -2.54208 -0.03404 1.76477 2.72455 -1.45446 1.62690 -2.55210 -0.69892 2.15671 0.05916 -1.61616 2.56947 3.10037 -0.03593 0.56287 -2.57342 -1.10665 2.04025 1.03860 -1.15872 -3.14035 3.10377 0.09096 -0.04208 -3.05489 -3.10826 -0.00027 0.03771 -3.13749 -0.00053 -3.13501 3.12773 -0.00675 0.03125 3.03676 -3.12236 -0.11685 -0.01981 -3.12591 3.12819 0.02209 -0.24663 1.33497 -1.74226 -0.01454 3.11530 3.14045 -0.01290 0.01584 -3.13739 -3.13915 -0.00920 -1.08569 -0.00762 3.13843 2.06765 -3.13747 0.00859 -3.04675 0.02911 0.09034 -3.11699 3.04816 -0.06673 -0.02780 3.14050 1.15494 -1.97502 0.00506 -3.12490 3.12002 -0.00994 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00022 0.00003 0.00061 0.00027 0.00009 0.00001 0.00001 0.00008 0.00007 -0.00021 -0.00022 -0.00019 -0.00028 -0.00029 -0.00026 -0.00062 -0.00076 0.00011 -0.00003 -0.00038 -0.00029 -0.00022 -0.00012 -0.00005 0.00018 0.00020 0.00020 0.00021 0.00013 0.00015 -0.00007 -0.00010 -0.00009 0.00004 0.00001 0.00003 -0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00018 -0.00018 0.00014 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00019 -0.00001 0.00007 -0.00019 -0.00000 0.00007 0.00029 -0.00004 0.00022 -0.00012 -0.00026 -0.00028 0.00006 0.00005 -0.00020 -0.00019 -0.00004 -0.00003 -0.00003 -0.00002 2.63774 2.63079 2.06515 2.63350 2.06460 2.63431 2.06517 2.66479 2.06734 2.66334 2.97676 2.06581 5.45146 5.13688 5.27422 2.95845 2.29021 5.09473 2.56116 2.55615 2.56900 2.05053 2.60166 2.05025 2.60053 1.91414 1.91524 4.49515 2.63852 2.63852 2.06453 2.64282 2.06767 2.62231 2.07120 2.62405 2.64060 2.06681 2.06583 2.09686 2.09393 2.09239 2.08218 2.10054 2.10043 2.09676 2.09828 2.08803 2.12865 2.05137 2.10156 2.03236 2.17989 2.07091 2.12949 2.08121 2.07249 2.44779 1.99914 1.83868 0.88032 2.08489 2.05811 1.91728 1.97121 1.72753 1.59967 2.21362 2.25014 1.81942 2.28130 1.85776 2.14405 2.28289 1.85686 2.14342 1.94352 2.12531 2.20619 1.94626 2.12814 2.20823 1.44313 2.09329 2.09493 2.09489 2.09381 2.09488 2.09443 1.46335 2.04606 2.08371 2.09261 2.10685 1.86086 2.08362 2.08071 2.11699 1.45958 1.96692 2.08053 2.10366 2.09868 2.09759 2.09367 2.09186 0.00504 3.13853 -3.13348 0.00001 0.00383 -3.13735 -3.14083 0.00117 -0.00588 3.11902 -3.13937 -0.01447 -0.00210 3.07874 -3.12710 -0.04626 0.01044 -3.12308 -3.06869 0.08098 -2.39433 -2.11813 -1.60290 0.68750 0.96370 1.47893 -0.01130 3.12988 3.12274 -0.01926 0.59099 3.09902 -1.38533 -2.54236 -0.03433 1.76451 2.72393 -1.45522 1.62701 -2.55213 -0.69930 2.15643 0.05894 -1.61628 2.56942 3.10055 -0.03573 0.56307 -2.57320 -1.10651 2.04040 1.03853 -1.15883 -3.14044 3.10381 0.09097 -0.04205 -3.05489 -3.10830 -0.00030 0.03769 -3.13750 -0.00054 -3.13503 3.12774 -0.00675 0.03124 3.03678 -3.12236 -0.11682 -0.01979 -3.12591 3.12820 0.02208 -0.24646 1.33478 -1.74212 -0.01452 3.11532 3.14045 -0.01289 0.01584 -3.13741 -3.13913 -0.00920 -1.08588 -0.00763 3.13850 2.06746 -3.13747 0.00866 -3.04646 0.02907 0.09056 -3.11710 3.04790 -0.06701 -0.02773 3.14055 1.15474 -1.97521 0.00501 -3.12493 3.11999 -0.00995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000004 0.001422 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.230317e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 10 10 10 11 11 12 12 12 13 13 16 17 20 22 22 22 23 23 24 24 25 26 26 27 2 6 33 3 34 4 7 5 8 6 10 9 24 25 26 11 19 20 16 17 13 14 16 15 17 21 18 25 23 27 28 24 29 25 30 26 27 31 32 1.3958 1.3922 1.0928 1.3936 1.0925 1.394 1.0928 1.4101 1.094 1.4094 1.5752 1.0932 2.885 2.7181 2.7907 1.5655 1.2119 2.6961 1.3553 1.3527 1.3595 1.0851 1.3767 1.0849 1.3761 1.0129 1.0135 2.3787 1.3962 1.3962 1.0925 1.3985 1.0942 1.3877 1.096 1.3886 1.3973 1.0937 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 24 5 5 5 11 11 19 10 10 16 13 13 14 12 12 15 11 11 12 11 11 13 10 23 23 27 22 22 24 8 8 23 23 25 8 20 20 24 8 8 25 25 27 22 22 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 20 22 22 22 23 23 23 24 24 24 24 24 25 25 25 25 26 26 26 26 26 27 27 27 6 33 33 3 34 34 4 7 7 5 8 8 6 10 10 5 9 9 24 25 26 26 11 19 20 19 20 20 16 17 17 14 16 16 15 17 17 12 21 21 13 18 18 25 27 28 28 24 29 29 23 30 25 30 30 20 24 26 26 27 31 27 31 31 26 32 32 120.1412 119.9734 119.8852 119.3004 120.3522 120.3457 120.1359 120.222 119.6353 121.9618 117.535 120.4107 116.4462 124.898 118.6541 122.0106 119.2444 118.745 140.2612 114.5622 105.3769 50.4387 119.4522 117.923 109.8552 112.9433 98.9811 91.6503 126.833 128.9216 104.2449 130.7087 106.4417 122.8451 130.7998 106.39 122.8089 111.3552 121.7714 126.4051 111.5123 121.933 126.5229 82.6851 119.9366 120.0306 120.0283 119.9667 120.028 120.0019 83.8584 117.2363 119.3877 119.8973 120.7145 106.6197 119.3788 119.2212 121.2944 83.6412 112.6814 119.2063 120.5302 120.2457 120.1827 119.9587 119.8553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 6 6 33 33 2 2 33 33 1 1 34 34 2 2 7 7 3 3 8 8 3 3 3 5 5 5 4 4 10 10 4 4 4 6 6 6 4 4 26 26 4 4 4 24 24 5 5 19 19 20 20 5 11 19 10 10 17 17 10 10 16 16 14 14 16 16 13 13 14 14 12 12 15 15 10 10 10 27 27 28 28 23 23 28 28 22 22 22 29 29 29 23 23 30 30 20 20 24 24 8 8 25 25 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 10 10 10 10 10 10 24 24 24 24 25 26 26 26 26 11 11 11 11 11 11 20 20 20 16 16 16 16 17 17 17 17 13 13 13 13 16 16 16 16 17 17 17 17 25 25 25 23 23 23 23 27 27 27 27 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 3 34 3 34 5 9 5 9 4 7 4 7 5 8 5 8 6 10 6 10 24 25 26 24 25 26 1 9 1 9 11 19 20 11 19 20 23 30 23 30 20 27 31 27 31 16 17 16 17 16 17 25 25 25 12 21 12 21 13 18 13 18 15 17 15 17 11 21 11 21 11 18 11 18 8 24 26 24 29 24 29 26 32 26 32 8 25 30 8 25 30 20 26 20 26 27 31 27 31 22 32 22 32 22 0.2896 179.8245 -179.5342 0.0007 0.2191 -179.7572 -179.9569 0.0668 -0.3373 178.7058 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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|-DE/DX = 0.0 1 Grimme-D2 -0.0314830782 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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0.2910293 0.2427861 0.2335462 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= 373 373 373 373 373 MxSgAt= 34 MxSgA2= 34. 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= 373 373 373 373 373 MxSgAt= 34 MxSgA2= 34. 1 0.7637 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. 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. 10210 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 4.15D-14 1.00D-09 XBig12= 1.43D-01 9.14D-02. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.15D-14 1.00D-09 XBig12= 2.78D-02 3.21D-02. 99 vectors produced by pass 2 Test12= 4.15D-14 1.00D-09 XBig12= 5.81D-04 7.06D-03. 99 vectors produced by pass 3 Test12= 4.15D-14 1.00D-09 XBig12= 7.65D-06 6.71D-04. 99 vectors produced by pass 4 Test12= 4.15D-14 1.00D-09 XBig12= 1.23D-07 8.35D-05. 99 vectors produced by pass 5 Test12= 4.15D-14 1.00D-09 XBig12= 1.92D-09 6.09D-06. 99 vectors produced by pass 6 Test12= 4.15D-14 1.00D-09 XBig12= 1.76D-11 4.28D-07. 76 vectors produced by pass 7 Test12= 4.15D-14 1.00D-09 XBig12= 1.42D-13 2.85D-08. 21 vectors produced by pass 8 Test12= 4.15D-14 1.00D-09 XBig12= 1.61D-15 2.34D-09. 6 vectors produced by pass 9 Test12= 4.15D-14 1.00D-09 XBig12= 1.48D-15 3.96D-09. 2 vectors produced by pass 10 Test12= 4.15D-14 1.00D-09 XBig12= 5.47D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 798 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 274.402 -14.604 282.271 14.172 10.824 217.326 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 C C C C C C H H H B C C C H H N N H H I H C C C C C C H H H H H H H 13 13 13 13 13 13 1 1 1 11 13 13 13 1 1 14 14 1 1 127 1 13 13 13 13 13 13 1 1 1 1 1 1 1 -0.00224 0.00296 -0.00228 0.00272 -0.00413 0.00291 0.00011 -0.00025 -0.00023 0.02574 -0.00238 -0.00052 -0.00000 0.00001 -0.00003 0.00599 0.00705 -0.00025 -0.00047 0.00013 -0.00028 -0.00514 0.03111 -0.01374 0.60141 -0.01473 0.02920 0.00041 0.00121 0.00467 0.00485 0.00112 0.00011 -0.00024 -2.51735 3.32792 -2.56697 3.05965 -4.64433 3.26650 0.51249 -1.12448 -1.03253 36.92080 -2.67376 -0.58359 -0.00470 0.03073 -0.11319 1.93621 2.27693 -1.12571 -2.10346 0.11300 -1.26261 -5.77789 34.96821 -15.44085 676.10054 -16.56232 32.82125 1.84910 5.42085 20.87187 21.68072 4.99029 0.49802 -1.06247 -0.89825 1.18748 -0.91596 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1 1 1 5 6 6 6 1 1 7 7 1 1 53 1 6 6 6 6 6 6 1 1 1 1 1 1 1 0.000002452 -0.000013763 0.000004569 -0.000087970 0.000011842 -0.000011188 0.000020675 0.000015612 0.000001942 0.000006810 -0.000027358 -0.000000139 0.000003718 0.000009249 0.000006852 0.000000266 0.000010310 -0.000000545 -0.000003282 -0.000005253 0.000001441 -0.000008590 0.000031310 0.000017206 -0.000003716 0.000000865 -0.000002464 0.005685233 -0.001803608 -0.009914075 -0.000008899 0.000030786 -0.000012893 -0.000001589 -0.000002860 -0.000016018 0.000009609 0.000008115 0.000003315 0.000000003 -0.000001929 -0.000000733 0.000001519 -0.000001422 0.000000570 0.000006243 -0.000028954 0.000014725 -0.000009939 -0.000023128 0.000009805 0.000002570 0.000009331 0.000003244 0.000005861 0.000003367 0.000003641 0.001461058 -0.024257194 0.014928622 0.000006135 0.000000653 0.000001571 0.000001069 0.000004128 -0.000004077 0.000000410 -0.000001554 0.000005008 -0.000003154 -0.000001702 0.000008767 -0.007159614 0.026011843 -0.005054300 -0.000010285 0.000018896 -0.000000740 -0.000002648 -0.000002171 0.000012081 -0.000000672 -0.000000627 0.000001250 0.000000672 -0.000001853 -0.000001344 0.000004767 0.000011913 -0.000012328 0.000004427 0.000003642 -0.000009488 -0.000001385 0.000001142 0.000002043 0.000000007 0.000004656 -0.000001806 0.000078236 -0.000014283 0.000015486 0.026011843 0.004083346 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7726 0.7723 0.7723 0.7711 0.7720 0.7721 0.7719 0.7718 0.7720 0.7720 0.7720 0.7719 0.7720 0.7721 0.7720 open 1 1 1 -1011.95772960630 -1011.95773434261 -0.000004736306 -1011.95773469826 -0.000000355650 -1011.95773471375 -0.000000015496 -1011.95773472195 -0.000000008194 -1011.95773472221 -0.000000000258 -1011.95773472228 -0.000000000077 -1011.95773472232 -0.000000000036 -1011.95773472237 -0.000000000051 -1011.95773472242 -0.000000000048 -1011.95773472251 -0.000000000088 -1011.95773472254 -0.000000000036 -1011.95773472255 -0.000000000011 -1011.95773472257 -0.000000000016 -1011.95773472 14 0.7720 8.197478998017e+02 -5.450430025809e+03 2.035978845679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572576510 LenY= 1572436940 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. 0.7720 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C H H H B C C C H H N N H H I H C C C C C C H H H H H H H 13 13 13 13 13 13 1 1 1 11 13 13 13 1 1 14 14 1 1 127 1 13 13 13 13 13 13 1 1 1 1 1 1 1 -0.00548 0.00724 -0.00585 0.00709 -0.01355 0.00750 0.00027 -0.00063 -0.00057 0.04935 -0.00489 -0.00136 -0.00153 -0.00013 -0.00010 0.01837 0.01981 -0.00104 -0.00214 0.00004 -0.00106 -0.00374 0.02114 -0.01201 0.41921 -0.01121 0.02153 0.00030 0.00097 0.00338 0.00369 0.00084 0.00026 -0.00058 -6.15737 8.14247 -6.57197 7.96729 -15.23010 8.43291 1.20517 -2.79427 -2.55421 70.78412 -5.49448 -1.52673 -1.71736 -0.56031 -0.45183 5.93501 6.40118 -4.63037 -9.54703 0.03540 -4.74596 -4.20539 23.76444 -13.49723 471.26716 -12.60755 24.20929 1.34845 4.35344 15.11809 16.48194 3.74408 1.17570 -2.60800 -2.19710 2.90544 -2.34504 2.84293 -5.43448 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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)|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)|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) 0 2-A -1011.9577347 0.772024 0. 0.750269 5.006E-9 8.92E-6 3.8048988,-0.415246,-3.3896528,0.1824628,12.5253325,3.5231184 C01 [X(C15H15B1I1N2)] 0.9793044 1.5203152 1.9953665 0.000002584 -0.000000004 0.000002541 -0.000001647 0.000000458 0.000001815 0.000000427 -0.000000125 -0.000000721 -0.000006253 0.000001733 -0.000006961 0.000006147 -0.000001279 0.000001180 -0.000003050 -0.000000255 0.000000123 -0.000000533 -0.000000042 0.000001186 0.000003729 -0.000005028 0.000008872 0.000000961 0.000000411 0.000002088 0.000008600 0.000019444 0.000026925 -0.000027409 -0.000030688 -0.000014237 0.000001417 0.000011030 0.000003298 0.000008228 0.000000278 0.000001719 0.000001250 0.000001550 -0.000002206 0.000001333 0.000001003 -0.000001350 0.000015762 -0.000009507 -0.000005904 -0.000007763 0.000017660 -0.000000952 0.000003736 0.000000109 0.000001095 -0.000000056 -0.000002540 0.000001892 -0.000010551 0.000042124 -0.000020988 0.000000087 0.000002571 0.000001399 0.000000585 -0.000001426 0.000000785 -0.000005825 -0.000001774 -0.000002384 0.000006842 0.000001442 0.000000152 0.000013357 -0.000028503 -0.000008566 -0.000005186 -0.000012584 0.000003137 0.000000968 -0.000000289 0.000003700 -0.000001475 -0.000001193 -0.000001012 -0.000001038 -0.000002042 -0.000001807 -0.000004851 0.000000360 -0.000001237 -0.000000360 0.000000306 0.000001208 -0.000000211 -0.000002628 -0.000000439 0.000000267 -0.000000228 0.000003076 -0.000000074 -0.000000342 0.000002571 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,12,13,5,11,10,16,17;22,23,27,24,26,25,20/E:(2,3)(4,5)(6,7)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3C3HHHBC3C3C3HHNNHHIHC3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s6;s5;s10;;s12;s12;s13;s11s12;s11s13;s17;s10;;s16;;s22;s23;s20s24;s25;s22s26;s22;s23;s24;s26;s27;s1;s2;/rC:-3.9385,-1.5284,.9184;-4.3649,-.2509,.5517;-3.4218,.7617,.3869;-2.0687,.4984,.5943;-1.6064,-.7783,.9745;-2.5849,-1.7819,1.1223;-3.7368,1.762,.0795;-1.3597,1.3074,.3948;-2.2667,-2.7887,1.4052;-.0996,-1.1461,1.2498;.8512,-.0748,1.8815;2.6982,.9239,2.7077;1.6978,1.8444,2.7114;3.7347,1.004,3.0185;1.691,2.8827,3.026;2.1526,-.2426,2.2208;.5821,1.2073,2.2184;-.3342,1.6172,2.0786;.1518,-2.2744,1.614;1.1909,-1.5292,-1.0861;2.6524,-1.0984,2.0112;-.3829,3.331,-1.7501;.7488,3.065,-.9767;1.2091,1.7514,-.841;.5263,.7218,-1.4729;-.5856,.9736,-2.2656;-1.0431,2.287,-2.4011;-.7441,4.3566,-1.856;1.2817,3.8849,-.486;2.0993,1.5442,-.2361;-1.1139,.1526,-2.7587;-1.9268,2.4954,-3.0099;-4.6679,-2.3326,1.0432;-5.4261,-.0489,.3881; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 96 C1[X(C15H15BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,12,13,5,11,10,16,17;22,23,27,24,26,25,20/E:(2,3)(4,5)(6,7)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3C3HHHBC3C3C3HHNNHHIHC3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s6;s5;s10;;s12;s12;s13;s11s12;s11s13;s17;s10;;s16;;s22;s23;s20s24;s25;s22s26;s22;s23;s24;s26;s27;s1;s2;/rC:-3.9385,-1.5284,.9184;-4.3649,-.2509,.5517;-3.4218,.7617,.3869;-2.0687,.4984,.5943;-1.6064,-.7783,.9745;-2.5849,-1.7819,1.1223;-3.7368,1.762,.0795;-1.3597,1.3074,.3948;-2.2667,-2.7887,1.4052;-.0996,-1.1461,1.2498;.8512,-.0748,1.8815;2.6982,.9239,2.7077;1.6978,1.8444,2.7114;3.7347,1.004,3.0185;1.691,2.8827,3.026;2.1526,-.2426,2.2208;.5821,1.2073,2.2184;-.3342,1.6172,2.0786;.1518,-2.2744,1.614;1.1909,-1.5292,-1.0861;2.6524,-1.0984,2.0112;-.3829,3.331,-1.7501;.7488,3.065,-.9767;1.2091,1.7514,-.841;.5263,.7218,-1.4729;-.5856,.9736,-2.2656;-1.0431,2.287,-2.4011;-.7441,4.3566,-1.856;1.2817,3.8849,-.486;2.0993,1.5442,-.2361;-1.1139,.1526,-2.7587;-1.9268,2.4954,-3.0099;-4.6679,-2.3326,1.0432;-5.4261,-.0489,.3881; 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 12 12 12 12 12 12 1 1 1 11 12 12 12 1 1 14 14 1 1 127 1 12 12 12 12 12 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 126.9004000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 3 0 0 0 1 1 2 2 1 1 5 1 0 0 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 5830.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "47_PhI_TS.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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 10 10 10 11 11 12 12 12 13 13 16 17 20 22 22 22 23 23 24 24 25 26 26 27 2 6 33 3 34 4 7 5 8 6 10 9 24 25 26 11 19 20 16 17 13 14 16 15 17 21 18 25 23 27 28 24 29 25 30 26 27 31 32 1.3958 1.3922 1.0928 1.3936 1.0925 1.394 1.0928 1.4101 1.094 1.4094 1.5752 1.0932 2.885 2.7181 2.7907 1.5655 1.2119 2.6961 1.3553 1.3527 1.3595 1.0851 1.3767 1.0849 1.3761 1.0129 1.0135 2.3787 1.3962 1.3962 1.0925 1.3985 1.0942 1.3877 1.096 1.3886 1.3973 1.0937 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 24 5 5 5 11 11 19 10 10 16 13 13 14 12 12 15 11 11 12 11 11 13 10 23 23 27 22 22 24 8 8 23 23 25 8 20 20 24 8 8 25 25 27 22 22 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 20 22 22 22 23 23 23 24 24 24 24 24 25 25 25 25 26 26 26 26 26 27 27 27 6 33 33 3 34 34 4 7 7 5 8 8 6 10 10 5 9 9 24 25 26 26 11 19 20 19 20 20 16 17 17 14 16 16 15 17 17 12 21 21 13 18 18 25 27 28 28 24 29 29 23 30 25 30 30 20 24 26 26 27 31 27 31 31 26 32 32 120.1412 119.9734 119.8852 119.3004 120.3522 120.3457 120.1359 120.222 119.6353 121.9618 117.535 120.4107 116.4462 124.898 118.6541 122.0106 119.2444 118.745 140.2612 114.5622 105.3769 50.4387 119.4522 117.923 109.8552 112.9433 98.9811 91.6503 126.833 128.9216 104.2449 130.7087 106.4417 122.8451 130.7998 106.39 122.8089 111.3552 121.7714 126.4051 111.5123 121.933 126.5229 82.6851 119.9366 120.0306 120.0283 119.9667 120.028 120.0019 83.8584 117.2363 119.3877 119.8973 120.7145 106.6197 119.3788 119.2212 121.2944 83.6412 112.6814 119.2063 120.5302 120.2457 120.1827 119.9587 119.8553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 33 33 2 2 33 33 1 1 34 34 2 2 7 7 3 3 8 8 3 3 3 5 5 5 4 4 10 10 4 4 4 6 6 6 4 4 26 26 4 4 4 24 24 5 5 19 19 20 20 5 11 19 10 10 17 17 10 10 16 16 14 14 16 16 13 13 14 14 12 12 15 15 10 10 10 27 27 28 28 23 23 28 28 22 22 22 29 29 29 23 23 30 30 20 20 24 24 8 8 25 25 31 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 10 10 10 10 10 10 24 24 24 24 25 26 26 26 26 11 11 11 11 11 11 20 20 20 16 16 16 16 17 17 17 17 13 13 13 13 16 16 16 16 17 17 17 17 25 25 25 23 23 23 23 27 27 27 27 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 3 34 3 34 5 9 5 9 4 7 4 7 5 8 5 8 6 10 6 10 24 25 26 24 25 26 1 9 1 9 11 19 20 11 19 20 23 30 23 30 20 27 31 27 31 16 17 16 17 16 17 25 25 25 12 21 12 21 13 18 13 18 15 17 15 17 11 21 11 21 11 18 11 18 8 24 26 24 29 24 29 26 32 26 32 8 25 30 8 25 30 20 26 20 26 27 31 27 31 22 32 22 32 22 32 0.2896 179.8245 -179.5342 0.0007 0.2191 -179.7572 -179.9569 0.0668 -0.3373 178.7058 -179.8722 -0.8292 -0.1207 176.3952 -179.1694 -2.6534 0.5988 -178.9342 -175.8188 4.6481 -137.2164 -121.3725 -91.8411 39.3563 55.2002 84.7316 -0.648 179.3284 178.9156 -1.108 33.8733 177.5735 -79.3626 -145.6503 -1.9501 101.1138 156.105 -83.3343 93.2145 -146.2247 -40.045 123.5706 3.3895 -92.5993 147.2196 177.6379 -2.0584 32.2504 -147.446 -63.4061 116.8976 59.5075 -66.3899 -179.929 177.8327 5.2117 -2.411 -175.0321 -178.09 -0.0156 2.1608 -179.7649 -0.0306 -179.623 179.2058 -0.3867 1.7907 173.9938 -178.8983 -6.6952 -1.135 -179.1014 179.232 1.2657 -14.131 76.488 -99.8244 -0.8333 178.4935 179.9343 -0.7389 0.9077 -179.7595 -179.8599 -0.5271 -62.2055 -0.4368 179.8189 118.4675 -179.7638 0.4919 -174.566 1.6676 5.1762 -178.5902 174.6466 -3.8233 -1.5928 179.9373 66.173 -113.1605 0.2899 -179.0436 178.7642 -0.5693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.37155 0.00102 0.00225 0.00412 0.00520 0.00672 0.00719 0.00813 0.00863 0.01071 0.01160 0.01260 0.01365 0.01409 0.01621 0.01729 0.01814 0.01883 0.01910 0.01950 0.02063 0.02154 0.02249 0.02299 0.02341 0.02369 0.02407 0.02598 0.02671 0.02840 0.03025 0.03637 0.03950 0.04224 0.05256 0.05349 0.05396 0.06030 0.06316 0.09868 0.10449 0.10569 0.10700 0.10988 0.11303 0.11597 0.11772 0.12035 0.12078 0.12197 0.12322 0.12615 0.13739 0.13872 0.16305 0.18346 0.18807 0.19295 0.19416 0.19727 0.22795 0.23332 0.23864 0.24734 0.27777 0.28039 0.29016 0.34573 0.34647 0.35452 0.35840 0.36002 0.36109 0.36197 0.36230 0.36256 0.36322 0.36438 0.36737 0.38405 0.38586 0.39414 0.40882 0.41204 0.42806 0.45246 0.45482 0.46089 0.46691 0.47706 0.47939 0.48264 0.48649 0.50334 0.52179 0.57475 R28 R18 R16 R20 R19 1 -0.79736 0.39083 -0.18982 0.14279 0.13687 A56 D32 A25 D35 A59 Angle between quadratic step and forces= 85.02 degrees. 1 2 0.00058268 0.00000016 0.00000007 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.63773 2.63080 2.06515 2.63350 2.06460 2.63432 2.06517 2.66479 2.06734 2.66334 2.97676 2.06581 5.45184 5.13643 5.27369 2.95845 2.29020 5.09483 2.56116 2.55614 2.56900 2.05053 2.60166 2.05025 2.60052 1.91414 1.91525 4.49509 2.63852 2.63852 2.06453 2.64282 2.06767 2.62230 2.07120 2.62406 2.64060 2.06681 2.06583 2.09686 2.09393 2.09239 2.08219 2.10054 2.10043 2.09677 2.09827 2.08803 2.12864 2.05137 2.10156 2.03237 2.17988 2.07091 2.12949 2.08121 2.07249 2.44802 1.99949 1.83917 0.88032 2.08483 2.05814 1.91734 1.97123 1.72755 1.59960 2.21365 2.25011 1.81942 2.28130 1.85776 2.14405 2.28289 1.85686 2.14342 1.94352 2.12531 2.20619 1.94626 2.12813 2.20824 1.44313 2.09329 2.09493 2.09489 2.09381 2.09488 2.09443 1.46360 2.04616 2.08371 2.09260 2.10687 1.86086 2.08355 2.08080 2.11699 1.45981 1.96666 2.08054 2.10365 2.09868 2.09758 2.09367 2.09187 0.00506 3.13853 -3.13346 0.00001 0.00382 -3.13736 -3.14084 0.00117 -0.00589 3.11900 -3.13936 -0.01447 -0.00211 3.07868 -3.12710 -0.04631 0.01045 -3.12299 -3.06862 0.08112 -2.39488 -2.11835 -1.60293 0.68690 0.96343 1.47884 -0.01131 3.12987 3.12267 -0.01934 0.59120 3.09924 -1.38514 -2.54208 -0.03404 1.76477 2.72455 -1.45446 1.62690 -2.55210 -0.69892 2.15671 0.05916 -1.61616 2.56947 3.10037 -0.03593 0.56287 -2.57342 -1.10665 2.04025 1.03860 -1.15872 -3.14035 3.10377 0.09096 -0.04208 -3.05489 -3.10826 -0.00027 0.03771 -3.13749 -0.00053 -3.13501 3.12773 -0.00675 0.03125 3.03676 -3.12236 -0.11685 -0.01981 -3.12591 3.12819 0.02209 -0.24663 1.33497 -1.74226 -0.01454 3.11530 3.14045 -0.01290 0.01584 -3.13739 -3.13915 -0.00920 -1.08569 -0.00762 3.13843 2.06765 -3.13747 0.00859 -3.04675 0.02911 0.09034 -3.11699 3.04816 -0.06673 -0.02780 3.14050 1.15494 -1.97502 0.00506 -3.12490 3.12002 -0.00994 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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5.09467 2.56116 2.55615 2.56900 2.05053 2.60167 2.05025 2.60053 1.91414 1.91524 4.49511 2.63852 2.63852 2.06453 2.64282 2.06767 2.62231 2.07120 2.62405 2.64060 2.06681 2.06583 2.09686 2.09393 2.09239 2.08219 2.10054 2.10043 2.09675 2.09828 2.08803 2.12865 2.05142 2.10151 2.03236 2.17986 2.07093 2.12948 2.08121 2.07249 2.44784 1.99905 1.83843 0.88038 2.08488 2.05811 1.91730 1.97121 1.72749 1.59971 2.21363 2.25013 1.81941 2.28130 1.85776 2.14405 2.28289 1.85686 2.14342 1.94352 2.12531 2.20619 1.94626 2.12814 2.20823 1.44316 2.09329 2.09493 2.09489 2.09381 2.09488 2.09443 1.46323 2.04600 2.08371 2.09261 2.10686 1.86088 2.08360 2.08072 2.11699 1.45950 1.96714 2.08054 2.10365 2.09868 2.09759 2.09368 2.09186 0.00504 3.13853 -3.13348 0.00001 0.00383 -3.13735 -3.14084 0.00118 -0.00588 3.11902 -3.13937 -0.01447 -0.00210 3.07876 -3.12709 -0.04624 0.01043 -3.12311 -3.06872 0.08093 -2.39392 -2.11792 -1.60277 0.68793 0.96393 1.47907 -0.01129 3.12988 3.12277 -0.01924 0.59097 3.09899 -1.38529 -2.54241 -0.03438 1.76452 2.72345 -1.45577 1.62705 -2.55216 -0.69972 2.15607 0.05860 -1.61634 2.56936 3.10064 -0.03565 0.56317 -2.57311 -1.10644 2.04046 1.03832 -1.15901 -3.14064 3.10381 0.09096 -0.04204 -3.05489 -3.10830 -0.00027 0.03768 -3.13748 -0.00056 -3.13504 3.12774 -0.00675 0.03123 3.03678 -3.12236 -0.11681 -0.01979 -3.12593 3.12821 0.02206 -0.24621 1.33476 -1.74202 -0.01451 3.11533 3.14046 -0.01289 0.01585 -3.13740 -3.13912 -0.00919 -1.08603 -0.00764 3.13850 2.06731 -3.13748 0.00866 -3.04633 0.02906 0.09068 -3.11712 3.04779 -0.06712 -0.02771 3.14057 1.15451 -1.97543 0.00499 -3.12495 3.11997 -0.00997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000004 0.002652 0.000583 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.863285e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 373 A 353 A 353 622 373 75 74 1582.7767996613 34 34 34 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 -0.0312540557 0.000000 1.395829 0.000000 2.407146 1.393588 0.000000 2.776595 2.415789 1.394020 0.000000 2.450417 2.840156 2.452139 1.410148 0.000000 1.392158 2.416184 2.776914 2.396892 1.409376 0.000000 3.401717 2.160917 1.092839 2.155041 3.434130 3.869578 0.000000 3.868610 3.388844 2.133105 1.093991 2.178792 3.402012 2.440634 0.000000 2.149450 3.401672 3.870029 3.391530 2.159462 1.093182 4.962681 4.315299 0.000000 3.872066 4.413781 3.927029 2.647937 1.575232 2.568435 4.801666 2.887642 2.723730 0.000000 5.097261 5.385877 4.603547 3.242162 2.712460 3.911185 5.260337 3.001505 4.161012 1.565547 0.000000 7.298013 7.477704 6.547278 5.231710 4.942746 6.143738 7.001340 4.686483 6.334866 3.773350 2.256368 0.000000 6.808698 6.768390 5.725882 4.525508 4.562114 5.832353 6.038889 3.873420 6.236134 3.782867 2.255793 1.359458 0.000000 8.348753 8.559453 7.628908 6.309700 5.990146 7.161977 8.064494 5.738412 7.280432 4.738505 3.281922 1.085095 2.224809 0.000000 7.455912 7.253652 6.132192 5.072779 5.337049 6.607962 6.276796 4.325702 7.103188 4.753149 3.280504 2.225472 1.084943 2.776094 0.000000 6.360117 6.727864 5.953667 4.584124 3.996273 5.100965 6.579417 4.251249 5.165129 2.613763 1.355306 1.376739 2.191580 2.166409 3.260194 0.000000 5.441469 5.420061 4.425393 3.188567 3.206126 4.490671 4.851318 2.665763 4.974441 2.634662 1.352653 2.190357 1.376137 3.258949 2.165369 2.137459 0.000000 4.922600 4.697665 3.623126 2.542338 2.928503 4.187358 3.949042 1.995771 4.858038 2.894495 2.075354 3.173637 2.140343 4.220885 2.569102 3.108614 1.013505 0.000000 4.215501 5.061935 4.847082 3.695774 2.395427 2.823734 5.811030 4.074284 2.481391 1.211921 2.323556 4.231939 4.534157 5.055456 5.563996 2.915418 3.559819 3.949243 0.000000 5.507196 5.931597 5.356843 4.190469 3.554580 4.381474 6.039321 4.092028 4.443958 2.696069 3.322279 4.762591 5.104788 5.453049 6.051802 3.676396 4.333480 4.716116 2.987598 0.000000 6.694647 7.217361 6.556970 5.181286 4.394752 5.355911 7.261847 4.949434 5.236593 2.855758 2.075697 2.139320 3.171937 2.570202 4.219340 1.012918 3.105634 4.037147 2.791712 3.451775 0.000000 6.586144 5.829667 4.516977 4.044895 5.080062 6.264213 4.130121 3.106382 7.138338 5.396663 5.129417 5.929476 5.142361 6.716354 5.226197 5.913300 4.603319 4.195078 6.559165 5.151576 6.555828 0.000000 6.830901 6.283388 4.955620 4.122254 4.911721 6.245841 4.788894 3.068501 7.002332 4.838420 4.247120 4.686047 3.999048 5.396811 4.116165 4.809862 3.699699 3.550219 5.964600 4.616665 5.466665 1.396247 0.000000 6.352232 6.084322 4.892140 3.791297 4.197947 5.543703 5.030880 2.884990 6.143277 3.805230 3.297739 3.936369 3.587024 4.672589 4.057810 3.773680 3.170082 3.305195 4.832342 3.289753 4.282388 2.419934 1.398520 0.000000 5.542226 5.382299 4.364425 3.325192 3.576116 4.762604 4.654684 2.718084 5.329956 3.360643 3.462977 4.715406 4.487838 5.526881 5.125046 4.149496 3.723539 3.762412 4.318104 2.378700 4.468997 2.776906 2.405434 1.387663 0.000000 5.257386 4.870299 3.889072 3.256386 3.822285 4.802842 4.006387 2.790719 5.518748 4.133717 4.512473 5.959817 5.544599 6.825568 6.068664 5.394906 4.639483 4.398864 5.113162 3.288067 5.750537 2.421547 2.795627 2.419835 1.388594 0.000000 5.827568 5.118110 3.969658 3.636360 4.594425 5.598849 3.699382 2.979412 6.461339 5.099575 5.244754 6.477248 5.817710 7.337980 6.106024 6.162252 5.014698 4.584691 6.193124 4.613375 6.677221 1.396247 2.417598 2.791645 2.402994 1.397348 0.000000 7.248123 6.335366 5.012387 4.758523 5.926453 7.066766 4.408444 3.839607 8.000607 6.351448 6.012559 6.667766 5.756238 7.420254 5.651143 6.794345 5.317663 4.811787 7.537410 6.243323 7.499792 1.092502 2.160991 3.410605 3.869400 3.411356 2.160965 0.000000 7.650319 7.075772 5.713100 4.884707 5.676286 7.046240 5.478306 3.794284 7.791403 5.498408 4.633550 4.579685 3.815754 5.157408 3.675069 5.012146 3.869526 3.785642 6.604809 5.448029 5.740011 2.162342 1.094166 2.164107 3.398541 3.889693 3.409641 2.490580 0.000000 6.872338 6.754950 5.610999 4.376671 4.537829 5.903329 5.848689 3.524024 6.366363 3.779013 2.943289 3.067385 2.989740 3.682204 3.549547 3.038356 2.905174 3.359349 4.668731 3.315655 3.512710 3.412636 2.164535 1.096033 2.163459 3.413738 3.887645 4.314887 2.491964 0.000000 4.932140 4.657376 3.948777 3.503380 3.878984 4.579094 4.186363 3.367230 5.226791 4.334015 5.044316 6.708798 6.378818 7.590125 6.984508 5.968389 5.362886 5.113998 5.158751 3.307288 6.204952 3.413703 3.889282 3.410269 2.160415 1.093711 2.165275 4.315659 4.983379 4.315651 0.000000 5.972451 5.115858 4.096260 4.122872 5.166817 5.983564 3.654954 3.650333 6.894297 5.894448 6.184626 7.520044 6.804026 8.403538 7.047755 7.176259 5.940498 5.403807 6.960720 5.442284 7.687350 2.160793 3.408374 3.884832 3.394967 2.160677 1.093190 2.488892 4.312264 4.980835 2.492482 0.000000 1.092832 2.160278 3.399771 3.869397 3.434129 2.156037 4.308351 4.961248 2.470742 4.724336 6.021712 8.224007 7.794350 9.254090 8.459646 7.230066 6.440019 5.954312 4.853667 6.285314 7.486387 7.631522 7.909106 7.400578 6.529903 6.208409 6.807623 8.279328 8.740360 7.903234 5.767348 6.873959 0.000000 2.164065 1.092538 2.161980 3.407950 3.932693 3.408038 2.495676 4.286597 4.303806 5.506137 6.452565 8.504742 7.728634 9.588953 8.136650 7.799540 6.405150 5.617908 6.129261 6.938968 8.306430 6.436559 7.048935 6.984105 6.283942 5.614053 5.696225 6.809226 7.825177 7.717446 5.342118 5.501360 2.493883 0.000000 C15H15BIN2(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 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,12,13,5,11,10,16,17;22,23,27,24,26,25,20/E:(2,3)(4,5)(6,7)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3C3HHHBC3C3C3HHNNHHIHC3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s6;s5;s10;;s12;s12;s13;s11s12;s11s13;s17;s10;;s16;;s22;s23;s20s24;s25;s22s26;s22;s23;s24;s26;s27;s1;s2;/rC:-3.985,-1.5459,.6316;-4.3453,-.1975,.6509;-3.349,.7736,.7308;-2.0084,.397,.7977;-1.6119,-.9562,.7901;-2.6435,-1.912,.6979;-3.6127,1.8341,.7256;-1.2587,1.1938,.7983;-2.3777,-2.9722,.6777;-.1223,-1.4594,.8867;.908,-.6539,1.7472;2.8338,-.016,2.735;1.8902,.915,3.0366;3.8817,-.0765,3.01;1.9539,1.8239,3.6256;2.2063,-.973,1.9695;.7251,.4955,2.4364;-.169,.9726,2.4556;.0721,-2.6553,.9139;1.0759,-1.2407,-1.5185;2.6483,-1.7601,1.5101;-.2254,3.6835,-.7454;.9101,3.1578,-.1259;1.2955,1.8374,-.3784;.5351,1.0589,-1.2393;-.5822,1.5753,-1.8821;-.9647,2.8954,-1.6296;-.5281,4.7146,-.5481;1.5045,3.7819,.5482;2.1888,1.4268,.1061;-1.1721,.9507,-2.559;-1.8516,3.3079,-2.1178;-4.7569,-2.3163,.5615;-5.3969,.0938,.5961; 0.2910293 0.2427861 0.2335462 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= 373 373 373 373 373 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1011.95773472258 -1011.95773472 1 0.7720 8.197479000147e+02 -5.450430024404e+03 2.035978844061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572576510 LenY= 1572436940 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. 0.7720 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10210 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.15D-14 1.00D-09 XBig12= 3.40D+02 1.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.15D-14 1.00D-09 XBig12= 3.99D+01 1.55D+00. 102 vectors produced by pass 2 Test12= 4.15D-14 1.00D-09 XBig12= 1.50D+00 2.27D-01. 102 vectors produced by pass 3 Test12= 4.15D-14 1.00D-09 XBig12= 3.83D-02 2.75D-02. 102 vectors produced by pass 4 Test12= 4.15D-14 1.00D-09 XBig12= 7.46D-04 2.44D-03. 102 vectors produced by pass 5 Test12= 4.15D-14 1.00D-09 XBig12= 9.04D-06 3.00D-04. 102 vectors produced by pass 6 Test12= 4.15D-14 1.00D-09 XBig12= 8.70D-08 2.08D-05. 73 vectors produced by pass 7 Test12= 4.15D-14 1.00D-09 XBig12= 8.56D-10 2.26D-06. 19 vectors produced by pass 8 Test12= 4.15D-14 1.00D-09 XBig12= 7.72D-12 1.87D-07. 3 vectors produced by pass 9 Test12= 4.15D-14 1.00D-09 XBig12= 6.74D-14 1.67D-08. 3 vectors produced by pass 10 Test12= 4.15D-14 1.00D-09 XBig12= 6.90D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.44D-14 Solved reduced A of dimension 812 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.19 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1011.9577347 0.772024 0. 0.750269 1.093E-9 8.922E-6 0.270175 0.2870216 -1011.6707132 -1011.669769 -1011.7359162 3.8048972,-0.4152429,-3.3896544,0.1824618,12.5253332,3.5231167 C01 [X(C15H15B1I1N2)] 0.9793043 1.5203152 1.9953667 0.1427165 0.133172 -0.2053297 0.0232733 0.0264559 0.0470714 -0.0019163 -0.0231536 -0.1295498 -0.078329 -0.065109 0.3146267 0.0941557 -0.0515169 -0.1625102 -0.0072756 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AuxInfo=1/0/N:2,1,3,6,4,12,13,5,11,10,16,17;22,23,27,24,26,25,20/E:(2,3)(4,5)(6,7)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3C3HHHBC3C3C3HHNNHHIHC3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s6;s5;s10;;s12;s12;s13;s11s12;s11s13;s17;s10;;s16;;s22;s23;s20s24;s25;s22s26;s22;s23;s24;s26;s27;s1;s2;/rC:-3.9385,-1.5284,.9184;-4.3649,-.2509,.5517;-3.4218,.7617,.3869;-2.0687,.4984,.5943;-1.6064,-.7783,.9745;-2.5849,-1.7819,1.1223;-3.7368,1.762,.0795;-1.3597,1.3074,.3948;-2.2667,-2.7887,1.4052;-.0996,-1.1461,1.2498;.8512,-.0748,1.8815;2.6982,.9239,2.7077;1.6978,1.8444,2.7114;3.7347,1.004,3.0185;1.691,2.8827,3.026;2.1526,-.2426,2.2208;.5821,1.2073,2.2184;-.3342,1.6172,2.0786;.1518,-2.2744,1.614;1.1909,-1.5292,-1.0861;2.6524,-1.0984,2.0112;-.3829,3.331,-1.7501;.7488,3.065,-.9767;1.2091,1.7514,-.841;.5263,.7218,-1.4729;-.5856,.9736,-2.2656;-1.0431,2.287,-2.4011;-.7441,4.3566,-1.856;1.2817,3.8849,-.486;2.0993,1.5442,-.2361;-1.1139,.1526,-2.7587;-1.9268,2.4954,-3.0099;-4.6679,-2.3326,1.0432;-5.4261,-.0489,.3881; Gaussian 16 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C15H15BIN2)] 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 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,12,13,5,11,10,16,17;22,23,27,24,26,25,20/E:(2,3)(4,5)(6,7)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3C3HHHBC3C3C3HHNNHHIHC3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s6;s5;s10;;s12;s12;s13;s11s12;s11s13;s17;s10;;s16;;s22;s23;s20s24;s25;s22s26;s22;s23;s24;s26;s27;s1;s2;/rC:-3.9385,-1.5284,.9184;-4.3649,-.2509,.5517;-3.4218,.7617,.3869;-2.0687,.4984,.5943;-1.6064,-.7783,.9745;-2.5849,-1.7819,1.1223;-3.7368,1.762,.0795;-1.3597,1.3074,.3948;-2.2667,-2.7887,1.4052;-.0996,-1.1461,1.2498;.8512,-.0748,1.8815;2.6982,.9239,2.7077;1.6978,1.8444,2.7114;3.7347,1.004,3.0185;1.691,2.8827,3.026;2.1526,-.2426,2.2208;.5821,1.2073,2.2184;-.3342,1.6172,2.0786;.1518,-2.2744,1.614;1.1909,-1.5292,-1.0861;2.6524,-1.0984,2.0112;-.3829,3.331,-1.7501;.7488,3.065,-.9767;1.2091,1.7514,-.841;.5263,.7218,-1.4729;-.5856,.9736,-2.2656;-1.0431,2.287,-2.4011;-.7441,4.3566,-1.856;1.2817,3.8849,-.486;2.0993,1.5442,-.2361;-1.1139,.1526,-2.7587;-1.9268,2.4954,-3.0099;-4.6679,-2.3326,1.0432;-5.4261,-.0489,.3881; chk=47_PhI_TS.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 12 12 12 12 12 12 1 1 1 11 12 12 12 1 1 14 14 1 1 127 1 12 12 12 12 12 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 126.9004000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 3 0 0 0 1 1 2 2 1 1 5 1 0 0 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 5830.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "47_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 932 A 818 A 818 1282 932 75 74 1582.7767996613 34 34 34 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 -0.0312540557 0.000000 1.395829 0.000000 2.407146 1.393588 0.000000 2.776595 2.415789 1.394020 0.000000 2.450417 2.840156 2.452139 1.410148 0.000000 1.392158 2.416184 2.776914 2.396892 1.409376 0.000000 3.401717 2.160917 1.092839 2.155041 3.434130 3.869578 0.000000 3.868610 3.388844 2.133105 1.093991 2.178792 3.402012 2.440634 0.000000 2.149450 3.401672 3.870029 3.391530 2.159462 1.093182 4.962681 4.315299 0.000000 3.872066 4.413781 3.927029 2.647937 1.575232 2.568435 4.801666 2.887642 2.723730 0.000000 5.097261 5.385877 4.603547 3.242162 2.712460 3.911185 5.260337 3.001505 4.161012 1.565547 0.000000 7.298013 7.477704 6.547278 5.231710 4.942746 6.143738 7.001340 4.686483 6.334866 3.773350 2.256368 0.000000 6.808698 6.768390 5.725882 4.525508 4.562114 5.832353 6.038889 3.873420 6.236134 3.782867 2.255793 1.359458 0.000000 8.348753 8.559453 7.628908 6.309700 5.990146 7.161977 8.064494 5.738412 7.280432 4.738505 3.281922 1.085095 2.224809 0.000000 7.455912 7.253652 6.132192 5.072779 5.337049 6.607962 6.276796 4.325702 7.103188 4.753149 3.280504 2.225472 1.084943 2.776094 0.000000 6.360117 6.727864 5.953667 4.584124 3.996273 5.100965 6.579417 4.251249 5.165129 2.613763 1.355306 1.376739 2.191580 2.166409 3.260194 0.000000 5.441469 5.420061 4.425393 3.188567 3.206126 4.490671 4.851318 2.665763 4.974441 2.634662 1.352653 2.190357 1.376137 3.258949 2.165369 2.137459 0.000000 4.922600 4.697665 3.623126 2.542338 2.928503 4.187358 3.949042 1.995771 4.858038 2.894495 2.075354 3.173637 2.140343 4.220885 2.569102 3.108614 1.013505 0.000000 4.215501 5.061935 4.847082 3.695774 2.395427 2.823734 5.811030 4.074284 2.481391 1.211921 2.323556 4.231939 4.534157 5.055456 5.563996 2.915418 3.559819 3.949243 0.000000 5.507196 5.931597 5.356843 4.190469 3.554580 4.381474 6.039321 4.092028 4.443958 2.696069 3.322279 4.762591 5.104788 5.453049 6.051802 3.676396 4.333480 4.716116 2.987598 0.000000 6.694647 7.217361 6.556970 5.181286 4.394752 5.355911 7.261847 4.949434 5.236593 2.855758 2.075697 2.139320 3.171937 2.570202 4.219340 1.012918 3.105634 4.037147 2.791712 3.451775 0.000000 6.586144 5.829667 4.516977 4.044895 5.080062 6.264213 4.130121 3.106382 7.138338 5.396663 5.129417 5.929476 5.142361 6.716354 5.226197 5.913300 4.603319 4.195078 6.559165 5.151576 6.555828 0.000000 6.830901 6.283388 4.955620 4.122254 4.911721 6.245841 4.788894 3.068501 7.002332 4.838420 4.247120 4.686047 3.999048 5.396811 4.116165 4.809862 3.699699 3.550219 5.964600 4.616665 5.466665 1.396247 0.000000 6.352232 6.084322 4.892140 3.791297 4.197947 5.543703 5.030880 2.884990 6.143277 3.805230 3.297739 3.936369 3.587024 4.672589 4.057810 3.773680 3.170082 3.305195 4.832342 3.289753 4.282388 2.419934 1.398520 0.000000 5.542226 5.382299 4.364425 3.325192 3.576116 4.762604 4.654684 2.718084 5.329956 3.360643 3.462977 4.715406 4.487838 5.526881 5.125046 4.149496 3.723539 3.762412 4.318104 2.378700 4.468997 2.776906 2.405434 1.387663 0.000000 5.257386 4.870299 3.889072 3.256386 3.822285 4.802842 4.006387 2.790719 5.518748 4.133717 4.512473 5.959817 5.544599 6.825568 6.068664 5.394906 4.639483 4.398864 5.113162 3.288067 5.750537 2.421547 2.795627 2.419835 1.388594 0.000000 5.827568 5.118110 3.969658 3.636360 4.594425 5.598849 3.699382 2.979412 6.461339 5.099575 5.244754 6.477248 5.817710 7.337980 6.106024 6.162252 5.014698 4.584691 6.193124 4.613375 6.677221 1.396247 2.417598 2.791645 2.402994 1.397348 0.000000 7.248123 6.335366 5.012387 4.758523 5.926453 7.066766 4.408444 3.839607 8.000607 6.351448 6.012559 6.667766 5.756238 7.420254 5.651143 6.794345 5.317663 4.811787 7.537410 6.243323 7.499792 1.092502 2.160991 3.410605 3.869400 3.411356 2.160965 0.000000 7.650319 7.075772 5.713100 4.884707 5.676286 7.046240 5.478306 3.794284 7.791403 5.498408 4.633550 4.579685 3.815754 5.157408 3.675069 5.012146 3.869526 3.785642 6.604809 5.448029 5.740011 2.162342 1.094166 2.164107 3.398541 3.889693 3.409641 2.490580 0.000000 6.872338 6.754950 5.610999 4.376671 4.537829 5.903329 5.848689 3.524024 6.366363 3.779013 2.943289 3.067385 2.989740 3.682204 3.549547 3.038356 2.905174 3.359349 4.668731 3.315655 3.512710 3.412636 2.164535 1.096033 2.163459 3.413738 3.887645 4.314887 2.491964 0.000000 4.932140 4.657376 3.948777 3.503380 3.878984 4.579094 4.186363 3.367230 5.226791 4.334015 5.044316 6.708798 6.378818 7.590125 6.984508 5.968389 5.362886 5.113998 5.158751 3.307288 6.204952 3.413703 3.889282 3.410269 2.160415 1.093711 2.165275 4.315659 4.983379 4.315651 0.000000 5.972451 5.115858 4.096260 4.122872 5.166817 5.983564 3.654954 3.650333 6.894297 5.894448 6.184626 7.520044 6.804026 8.403538 7.047755 7.176259 5.940498 5.403807 6.960720 5.442284 7.687350 2.160793 3.408374 3.884832 3.394967 2.160677 1.093190 2.488892 4.312264 4.980835 2.492482 0.000000 1.092832 2.160278 3.399771 3.869397 3.434129 2.156037 4.308351 4.961248 2.470742 4.724336 6.021712 8.224007 7.794350 9.254090 8.459646 7.230066 6.440019 5.954312 4.853667 6.285314 7.486387 7.631522 7.909106 7.400578 6.529903 6.208409 6.807623 8.279328 8.740360 7.903234 5.767348 6.873959 0.000000 2.164065 1.092538 2.161980 3.407950 3.932693 3.408038 2.495676 4.286597 4.303806 5.506137 6.452565 8.504742 7.728634 9.588953 8.136650 7.799540 6.405150 5.617908 6.129261 6.938968 8.306430 6.436559 7.048935 6.984105 6.283942 5.614053 5.696225 6.809226 7.825177 7.717446 5.342118 5.501360 2.493883 0.000000 C15H15BIN2(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 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,12,13,5,11,10,16,17;22,23,27,24,26,25,20/E:(2,3)(4,5)(6,7)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3C3HHHBC3C3C3HHNNHHIHC3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s6;s5;s10;;s12;s12;s13;s11s12;s11s13;s17;s10;;s16;;s22;s23;s20s24;s25;s22s26;s22;s23;s24;s26;s27;s1;s2;/rC:-3.985,-1.5459,.6316;-4.3453,-.1975,.6509;-3.349,.7736,.7308;-2.0084,.397,.7977;-1.6119,-.9562,.7901;-2.6435,-1.912,.6979;-3.6127,1.8341,.7256;-1.2587,1.1938,.7983;-2.3777,-2.9722,.6777;-.1223,-1.4594,.8867;.908,-.6539,1.7472;2.8338,-.016,2.735;1.8902,.915,3.0366;3.8817,-.0765,3.01;1.9539,1.8239,3.6256;2.2063,-.973,1.9695;.7251,.4955,2.4364;-.169,.9726,2.4556;.0721,-2.6553,.9139;1.0759,-1.2407,-1.5185;2.6483,-1.7601,1.5101;-.2254,3.6835,-.7454;.9101,3.1578,-.1259;1.2955,1.8374,-.3784;.5351,1.0589,-1.2393;-.5822,1.5753,-1.8821;-.9647,2.8954,-1.6296;-.5281,4.7146,-.5481;1.5045,3.7819,.5482;2.1888,1.4268,.1061;-1.1721,.9507,-2.559;-1.8516,3.3079,-2.1178;-4.7569,-2.3163,.5615;-5.3969,.0938,.5961; 0.2910293 0.2427861 0.2335462 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= 926 926 926 926 926 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1012.36192063009 -1012.54094144006 -0.179020809976 -1012.72621973972 -0.185278299659 -1012.72653727914 -0.000317539421 -1012.72659894836 -0.000061669220 -1012.72661511995 -0.000016171582 -1012.72661766862 -0.000002548678 -1012.72661904580 -0.000001377181 -1012.72662012489 -0.000001079086 -1012.72662150098 -0.000001376091 -1012.72662294889 -0.000001447908 -1012.72662476339 -0.000001814506 -1012.72662626019 -0.000001496796 -1012.72662661176 -0.000000351564 -1012.72662670352 -0.000000091764 -1012.72662671886 -0.000000015337 -1012.72662672164 -0.000000002787 -1012.72662672263 -0.000000000984 -1012.72662672299 -0.000000000365 -1012.72662672312 -0.000000000131 -1012.72662672313 -0.000000000009 -1012.72662672313 -0.000000000001 -1012.72662672 22 0.7723 8.245041310564e+02 -5.456617487618e+03 2.036641184233e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571106852 LenY= 1570237296 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. 0.7723 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 C C C C C C H H H B C C C H H N N H H I H C C C C C C H H H H H H H 13 13 13 13 13 13 1 1 1 11 13 13 13 1 1 14 14 1 1 127 1 13 13 13 13 13 13 1 1 1 1 1 1 1 -0.00257 0.00245 -0.00271 0.00236 -0.00687 0.00288 0.00024 -0.00056 -0.00050 0.02707 -0.00728 -0.00119 -0.00119 -0.00011 -0.00010 0.00679 0.00859 -0.00093 -0.00221 0.00006 -0.00097 -0.00102 0.01687 -0.00695 0.32486 -0.00569 0.01701 0.00028 0.00120 0.00335 0.00369 0.00110 0.00024 -0.00053 -2.88432 2.75246 -3.05205 2.65821 -7.72001 3.23917 1.05773 -2.48707 -2.25392 38.82140 -8.18404 -1.34028 -1.34110 -0.50924 -0.46720 2.19372 2.77402 -4.17624 -9.87071 0.05661 -4.31738 -1.14795 18.96684 -7.81664 365.20707 -6.39385 19.12275 1.26816 5.35106 14.97231 16.51244 4.91579 1.05664 -2.36070 -1.02920 0.98215 -1.08905 0.94851 -2.75469 1.15582 0.37742 -0.88745 -0.80426 13.85244 -2.92027 -0.47825 -0.47854 -0.18171 -0.16671 0.78278 0.98984 -1.49019 -3.52212 0.02020 -1.54055 -0.40962 6.76784 -2.78917 130.31496 -2.28149 6.82347 0.45251 1.90939 5.34249 5.89205 1.75408 0.37703 -0.84236 -0.96211 0.91812 -1.01806 0.88668 -2.57512 1.08047 0.35282 -0.82960 -0.75183 12.94942 -2.72990 -0.44707 -0.44734 -0.16986 -0.15584 0.73175 0.92531 -1.39304 -3.29251 0.01888 -1.44012 -0.38292 6.32666 -2.60735 121.81997 -2.13276 6.37866 0.42301 1.78492 4.99423 5.50796 1.63973 0.35246 -0.78744 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 0.010227 -0.017451 0.011676 -0.016333 0.013518 -0.015940 0.002110 0.000701 -0.000445 -0.035180 -0.012530 -0.001109 -0.000295 0.001439 -0.001077 -0.064932 -0.058314 0.002592 -0.010058 -0.049704 -0.002391 -0.001829 -0.008802 0.002806 -0.183890 0.014782 -0.005508 -0.000092 -0.001721 0.000851 0.004879 0.001220 0.001207 0.002942 0.008006 -0.020862 0.007772 -0.021108 0.009966 -0.018958 -0.001069 -0.001231 0.001602 -0.051786 0.004764 -0.001746 -0.000953 -0.001353 0.000296 0.000131 0.015489 -0.001109 0.010974 0.081703 0.001328 0.013903 0.011161 0.012162 0.383214 0.002906 0.007241 0.000685 0.002018 -0.001268 -0.004102 0.000047 -0.000246 -0.002783 -0.018233 0.038313 -0.019448 0.037441 -0.023483 0.034898 -0.001041 0.000529 -0.001158 0.086966 0.007765 0.002855 0.001249 -0.000086 0.000781 0.064801 0.042825 -0.001483 -0.000915 -0.031999 0.001063 -0.012073 -0.002359 -0.014969 -0.199324 -0.017689 -0.001733 -0.000593 -0.000297 0.000417 -0.000777 -0.001267 -0.000961 -0.000159 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 -0.000467 -0.000346 -0.000166 -0.000805 0.000683 0.000922 -0.000366 -0.000182 0.000869 0.007814 0.027960 0.002636 0.003658 0.000387 0.000724 0.017134 0.028326 -0.004991 0.001022 0.016193 -0.005316 -0.009299 -0.000495 0.013081 -0.181925 -0.025450 -0.005798 -0.000333 0.001899 0.005034 -0.003455 -0.002854 -0.000431 -0.001356 0.000187 -0.004011 0.000538 -0.003540 0.009355 0.000770 -0.000504 -0.003424 -0.000690 -0.056760 -0.031955 -0.000219 -0.001772 0.001467 0.000500 -0.021541 -0.032226 -0.001813 -0.002601 0.008170 -0.001336 0.017287 -0.009946 0.040580 -0.072580 0.040992 -0.012109 0.001076 0.001185 0.005428 0.006527 0.001555 -0.000175 -0.000074 0.000935 -0.002141 0.000492 -0.001178 -0.001412 0.000595 0.000155 0.000619 0.000085 -0.014607 -0.041676 -0.002262 -0.000813 0.000052 0.001560 -0.098531 -0.092190 -0.000394 -0.006099 -0.073693 0.001986 0.010642 -0.003160 0.027045 0.108042 0.001190 -0.000253 0.000277 0.002180 0.003359 -0.001962 -0.001438 -0.000095 -0.000184 -0.0072 -0.0357 0.9993 0.1977 0.9796 0.0364 0.9802 -0.1978 -0.0 -0.0183 0.0079 0.0103 -2.451 1.066 1.385 -0.875 0.38 0.494 -0.818 0.356 0.462 1 C 13 0.1474 0.988 0.0456 0.9865 -0.1501 0.0649 -0.071 -0.0354 0.9968 -0.021 -0.0177 0.0387 -2.82 -2.37 5.19 -1.006 -0.846 1.852 -0.941 -0.791 1.731 2 C 13 -0.0174 -0.0182 0.9997 0.0398 0.999 0.0189 0.9991 -0.0401 0.0166 -0.0195 0.0078 0.0117 -2.612 1.043 1.569 -0.932 0.372 0.56 -0.871 0.348 0.523 3 C 13 0.1813 0.9829 0.0306 0.9813 -0.1829 0.0605 -0.0651 -0.0191 0.9977 -0.0213 -0.0164 0.0377 -2.857 -2.201 5.058 -1.02 -0.785 1.805 -0.953 -0.734 1.687 4 C 13 -0.2321 0.0428 0.9718 -0.0471 0.9974 -0.0552 0.9716 0.0586 0.2294 -0.0258 0.01 0.0158 -3.459 1.343 2.116 -1.234 0.479 0.755 -1.154 0.448 0.706 5 C 13 -0.2692 0.9631 -0.0068 0.963 0.269 -0.0178 0.0153 0.0113 0.9998 -0.0192 -0.0157 0.0349 -2.579 -2.106 4.685 -0.92 -0.752 1.672 -0.86 -0.703 1.563 6 C 13 0.0328 -0.6932 0.72 0.192 0.7113 0.6761 0.9808 -0.1161 -0.1564 -0.0012 -0.001 0.0022 -0.647 -0.545 1.192 -0.231 -0.194 0.425 -0.216 -0.182 0.398 7 H 1 0.6735 -0.1941 0.7132 0.2104 0.9753 0.0667 0.7086 -0.1052 -0.6977 -0.0029 -0.0012 0.0041 -1.532 -0.655 2.187 -0.547 -0.234 0.781 -0.511 -0.219 0.73 8 H 1 0.5735 -0.1731 0.8007 0.7374 -0.3169 -0.5966 0.357 0.9325 -0.0541 -0.0017 -3.0E-4 0.0019 -0.891 -0.139 1.03 -0.318 -0.049 0.367 -0.297 -0.046 0.343 9 H 1 0.8774 -0.3696 0.3058 0.3114 0.9237 0.2232 -0.3649 -0.1006 0.9256 -0.0583 -0.0527 0.1109 -9.974 -9.02 18.993 -3.559 -3.218 6.777 -3.327 -3.009 6.336 10 B 11 0.5363 0.3897 0.7487 0.7089 -0.6894 -0.149 -0.458 -0.6107 0.646 -0.0368 -0.033 0.0698 -4.941 -4.428 9.369 -1.763 -1.58 3.343 -1.648 -1.477 3.125 11 C 13 -0.5967 0.7713 0.2214 0.7584 0.4518 0.4698 -0.2624 -0.4482 0.8545 -0.0044 3.0E-4 0.0041 -0.595 0.044 0.551 -0.212 0.016 0.197 -0.199 0.015 0.184 12 C 13 -0.6912 0.7135 -0.1149 0.319 0.4439 0.8373 0.6485 0.5421 -0.5344 -0.0044 1.0E-4 0.0042 -0.586 0.019 0.567 -0.209 0.007 0.202 -0.195 0.006 0.189 13 C 13 -0.2422 0.9435 0.2263 -0.4621 -0.3173 0.8281 0.8531 0.096 0.5128 -0.0014 -9.0E-4 0.0024 -0.768 -0.493 1.262 -0.274 -0.176 0.45 -0.256 -0.165 0.421 14 H 1 0.8407 -0.5131 0.173 -0.4838 -0.5683 0.6655 0.2432 0.6432 0.726 -0.0014 -9.0E-4 0.0023 -0.755 -0.488 1.244 -0.269 -0.174 0.444 -0.252 -0.163 0.415 15 H 1 -0.3656 0.7812 0.5061 0.9212 0.2259 0.3167 -0.1331 -0.582 0.8022 -0.0717 -0.0681 0.1399 -2.766 -2.628 5.394 -0.987 -0.938 1.925 -0.923 -0.877 1.799 16 N 14 0.9709 -0.2164 0.1023 0.0946 0.7394 0.6666 -0.2199 -0.6376 0.7384 -0.068 -0.064 0.132 -2.623 -2.468 5.092 -0.936 -0.881 1.817 -0.875 -0.823 1.698 17 N 14 0.5653 0.7408 0.3628 -0.0766 -0.3908 0.9173 0.8213 -0.5464 -0.1642 -0.0051 -0.0012 0.0063 -2.727 -0.621 3.348 -0.973 -0.222 1.195 -0.91 -0.207 1.117 18 H 1 0.9614 0.0315 0.2734 -0.2625 0.4034 0.8766 0.0827 0.9145 -0.3961 -0.0108 -0.0029 0.0137 -5.743 -1.571 7.314 -2.049 -0.56 2.61 -1.916 -0.524 2.44 19 H 1 -0.4867 0.4097 0.7715 0.8712 0.1617 0.4636 0.0652 0.8978 -0.4356 -0.0763 -0.0424 0.1186 -8.2 -4.552 12.753 -2.926 -1.624 4.551 -2.735 -1.518 4.254 20 I 127 0.8144 0.5803 -0.0089 0.2512 -0.3386 0.9068 -0.5231 0.7407 0.4215 -0.0062 -0.0 0.0062 -3.289 -0.026 3.315 -1.174 -0.009 1.183 -1.097 -0.009 1.106 21 H 1 -0.5757 -0.3086 0.7572 0.7642 0.1265 0.6325 -0.291 0.9427 0.163 -0.0296 0.0109 0.0186 -3.966 1.468 2.498 -1.415 0.524 0.891 -1.323 0.49 0.833 22 C 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3.56302 3.56661 3.56899 3.58041 3.59259 3.60206 3.61089 3.61255 3.61980 3.62424 3.62989 3.63430 3.64175 3.64847 3.66252 3.66815 3.67937 3.68788 3.69127 3.69880 3.70742 3.71758 3.72383 3.74138 3.74550 3.75430 3.76382 3.77146 3.77474 3.78352 3.79079 3.79369 3.81057 3.81410 3.82362 3.85032 3.85658 3.86005 3.86160 3.86801 3.87361 3.87664 3.88454 3.89008 3.89175 3.90211 3.91225 3.91594 3.92151 3.92733 3.93407 3.94201 3.94351 3.95299 3.95851 3.96816 3.97562 3.98434 3.98555 3.99648 4.00139 4.00519 4.01433 4.02285 4.03090 4.04749 4.05948 4.06788 4.07664 4.09278 4.11062 4.11439 4.12662 4.14383 4.15423 4.16864 4.17903 4.18579 4.20287 4.20904 4.22169 4.23487 4.23651 4.25371 4.26247 4.26669 4.27052 4.28590 4.29203 4.29924 4.30382 4.31078 4.31882 4.32434 4.33269 4.34118 4.34391 4.34603 4.35474 4.36646 4.36865 4.37783 4.38203 4.39554 4.39626 4.40163 4.40632 4.41453 4.41798 4.41977 4.43240 4.44057 4.44246 4.45463 4.46101 4.46890 4.47400 4.47501 4.50067 4.53481 4.53843 4.56945 4.57887 4.58381 4.60733 4.61400 4.62616 4.66316 4.66728 4.68246 4.69809 4.70676 4.71376 4.72276 4.72632 4.73270 4.74791 4.75440 4.76217 4.77253 4.79433 4.80008 4.80706 4.81369 4.81498 4.82435 4.83477 4.83986 4.84296 4.85557 4.86397 4.87161 4.87721 4.88137 4.88834 4.89484 4.90851 4.91326 4.93835 4.94643 4.96997 4.98242 4.99662 5.00357 5.01665 5.04376 5.05571 5.06574 5.06715 5.09029 5.09676 5.10600 5.12192 5.15953 5.16478 5.18330 5.19470 5.20452 5.26243 5.26649 5.28800 5.29736 5.31839 5.32966 5.35066 5.36849 5.39015 5.40889 5.41213 5.42321 5.43422 5.45119 5.46055 5.46477 5.48541 5.50190 5.51684 5.52806 5.54611 5.56287 5.56818 5.61286 5.63794 5.64959 5.70971 5.71890 5.74253 5.75260 5.76408 5.78427 5.79060 5.79983 5.81745 5.83567 5.85786 5.89891 5.96712 6.00879 6.07999 6.10360 6.11884 6.23135 6.24063 6.27895 6.37019 6.48544 6.64672 6.70072 6.75619 6.88578 6.98066 15.80942 22.77701 22.88258 22.97009 23.06419 23.17825 23.22802 23.26973 23.28975 23.31204 23.32934 23.38507 23.42465 23.64872 24.01416 24.06029 33.01191 33.04516 34.89270 35.04648 35.16012 43.09731 119.79805 2-A. 2.6141 2.2810 5.9535 6.8906 -118.8110 -128.6716 -128.7091 -4.1048 16.7751 4.0468 6.5862 -3.2744 -3.3118 -4.1048 16.7751 4.0468 87.1365 -43.7702 -41.3834 14.6405 -30.7694 10.8219 49.5405 1.0749 -3.9141 4.2732 -3004.8891 -2288.9625 -2002.7202 -106.2252 95.0311 -98.2176 138.8481 51.4409 192.7526 -886.0634 -857.1651 -730.8427 21.3378 31.1006 -31.8291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 NSF 2024-09-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1012.7266267 S2=0.7723 S2-1=0. S2A=0.750276 RMSD=4.525e-09 Dipole=0.8794039,1.568408,2.0288337 Quadrupole=4.0833614,-0.7563703,-3.3269912,0.7566903,12.8896543,3.3201467 PG=C01 [X(C15H15B1I1N2)] 0 -3.9384883261 -1.5284421045 0.9184426979 0 -4.3649179107 -0.2509430095 0.5517110111 0 -3.4218295781 0.7617364215 0.3869351604 0 -2.0686908227 0.4984369586 0.5942508366 0 -1.6063769306 -0.7783401004 0.9745437666 0 -2.5848527642 -1.7818881379 1.122253603 0 -3.7368002413 1.7620341256 0.0795333419 0 -1.3597014583 1.3073573827 0.3947571771 0 -2.2667223357 -2.7887418396 1.4052467816 0 -0.0996174828 -1.1461224659 1.2498010354 0 0.8512361227 -0.0747915205 1.8815163033 0 2.6982050871 0.9239077962 2.7076524662 0 1.6978008125 1.8443987404 2.7113602515 0 3.7347352654 1.0039616882 3.0185032053 0 1.6909605026 2.8826915604 3.026007874 0 2.1526148809 -0.2425881575 2.2207965819 0 0.5820691164 1.207278517 2.2184358968 0 -0.3342262018 1.6172228473 2.0786466958 0 0.1517764584 -2.2743597142 1.613991081 0 1.1909290136 -1.5291848497 -1.0861230526 0 2.6523546952 -1.09835116 2.0111933762 0 -0.3828820067 3.3309554557 -1.7501171208 0 0.7487581263 3.0649536142 -0.9767219915 0 1.2091329642 1.7513730696 -0.8410040673 0 0.5262894226 0.7217869748 -1.4728955076 0 -0.5856359281 0.9736163745 -2.2656098367 0 -1.0430699376 2.2869976392 -2.4011230424 0 -0.7440564 4.356581017 -1.8559750821 0 1.2816983727 3.8849288213 -0.4859938625 0 2.0993051033 1.544216776 -0.2360502077 0 -1.1138665922 0.1526294986 -2.7587182247 0 -1.9268059918 2.4953811429 -3.0099346726 0 -4.6678640631 -2.3326306835 1.0432395304 0 -5.4260749724 -0.0489146786 0.3880999945