Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 58 59 289 (5D, 7F) def2SVP 90 90 C1[X(C9H19BIN2)] C1[X(C9H19BIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 273.82516999999996 0 2 AuxInfo=1/0/N:13,17,4,5,2,1,12,3,6;21,25,29,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3ICHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s13;s13;s1;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s29;s29;s29;/rC:2.2632,-1.2244,-.0001;2.8667,.246,0;3.152,1.0206,1.0651;3.5637,2.2787,.6792;3.5637,2.2788,-.6789;3.152,1.0208,-1.065;2.9964,.7047,2.0145;3.8238,3.0573,1.3888;3.8238,3.0574,-1.3884;2.9965,.7049,-2.0144;-2.6394,.0844,0;-.1489,-.4118,0;2.4595,-2.025,-1.3757;1.825,-2.9242,-1.3952;2.2124,-1.4526,-2.2867;3.5066,-2.3687,-1.4715;2.4595,-2.0253,1.3754;3.5066,-2.3689,1.4713;2.2123,-1.4531,2.2865;1.825,-2.9245,1.3947;-2.8971,1.4179,-.7258;-3.9485,1.6154,-.7463;-2.3957,2.2086,-.2079;-2.5262,1.3562,-1.7276;-3.3885,-1.0484,-.7261;-3.2056,-1.9757,-.2245;-4.4383,-.8417,-.7219;-3.0421,-1.1149,-1.7363;-3.1428,.1845,1.4519;-4.1946,.381,1.452;-2.9522,-.7377,1.9599;-2.6314,.9799,1.9527; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=82_tBuI_TS.log chk=82_tBuI_TS.chk Mem=24000MB 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 11 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 2 12 13 17 3 6 4 7 5 8 6 9 10 12 21 25 29 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 1.5893 2.5453 1.6037 1.6038 1.3476 1.3476 1.3789 1.0126 1.3581 1.085 1.3789 1.085 1.0126 2.5394 1.54 1.54 1.54 1.1007 1.1039 1.1062 1.1062 1.1039 1.1007 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 12 12 13 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 21 21 25 1 1 1 14 14 15 1 1 1 18 18 19 11 11 11 22 22 23 11 11 11 26 26 27 11 11 11 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 12 13 17 13 17 17 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 21 25 29 25 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 93.6997 114.5475 114.5482 105.9858 105.9873 118.1227 127.7524 127.7522 104.4358 111.5014 121.9481 126.3678 106.2564 122.9039 130.8387 106.2565 130.8387 122.9038 111.5013 121.9482 126.3679 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 110.6383 114.9339 110.2017 106.2538 106.8775 107.5489 110.2019 114.9341 110.6384 107.5483 106.8771 106.2543 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 1 1 12 12 11 11 8 8 -1 -2 187.0027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.6482 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 12 12 13 13 17 17 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 2 2 2 12 12 12 13 13 13 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 12 12 12 25 25 25 29 29 29 12 12 12 21 21 21 29 29 29 12 12 12 21 21 21 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 3 6 3 6 3 6 21 25 29 21 25 29 21 25 29 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 88.3725 -88.3743 -162.1808 21.0724 -21.0759 162.1772 30.7147 150.587 -91.3005 -87.0138 32.8585 150.971 148.4442 -91.6835 26.429 -166.6371 -46.3104 75.383 -64.829 55.4977 177.1911 53.7236 174.0503 -64.2562 -75.377 46.316 166.6436 -177.1861 -55.4931 64.8344 64.262 -174.045 -53.7175 -175.1823 0.1994 2.1622 177.5439 175.1823 -0.2 -2.1622 -177.5444 -1.3797 178.9385 -176.5125 3.8057 0.0 -179.6467 179.6469 0.0003 1.3796 176.513 -178.9387 -3.8054 178.6587 -61.3413 58.6587 58.6587 178.6587 -61.3413 -61.3413 58.6587 178.6587 59.7258 179.7258 -60.2742 179.7258 -60.2742 59.7258 -60.2742 59.7258 179.7258 -179.2723 -59.2723 60.7277 60.7277 -179.2723 -59.2723 -59.2723 60.7277 -179.2723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 303 A 289 A 500 303 983.7912703065 32 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 52 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03046 0.00008 0.00157 0.00220 0.00266 0.00333 0.00372 0.00499 0.00783 0.00869 0.01070 0.01262 0.01428 0.01997 0.02379 0.02956 0.03499 0.03640 0.03675 0.03874 0.03946 0.03975 0.04055 0.04169 0.04423 0.04519 0.04525 0.04530 0.04635 0.04659 0.04660 0.04679 0.05469 0.05618 0.07850 0.07976 0.09703 0.09856 0.09874 0.09989 0.10556 0.10597 0.10696 0.11051 0.11328 0.11616 0.11732 0.12247 0.12260 0.12799 0.13061 0.13925 0.14282 0.14311 0.14505 0.15296 0.16320 0.16374 0.21241 0.23370 0.23861 0.24806 0.27012 0.27732 0.28028 0.30694 0.33059 0.33135 0.33542 0.33676 0.34534 0.34566 0.36467 0.38461 0.38590 0.40161 0.40488 0.40496 0.40753 0.40769 0.40801 0.40812 0.40956 0.40975 0.42211 0.45992 0.47444 0.48389 0.48443 0.59091 1.734796334e-12 0.00000000e+00 Linear search 1 2 0.00066372 0.00000018 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.94292 5.24527 3.02137 3.02134 2.56889 2.56888 2.60636 1.91078 2.56459 2.05045 2.60638 2.05045 1.91077 4.69241 2.85637 2.85624 2.85649 2.08088 2.08562 2.09086 2.09085 2.08560 2.08089 2.09369 2.07958 2.07924 2.07919 2.09358 2.07911 2.09373 2.07939 2.07963 1.54605 2.04693 2.04710 1.79384 1.79344 2.08487 2.23408 2.23395 1.81420 1.94527 2.13013 2.20171 1.85919 2.14376 2.28018 1.85918 2.28017 2.14378 1.94527 2.13014 2.20175 1.83223 1.83319 1.83153 1.98210 1.98187 1.98208 1.93416 2.00749 1.92397 1.85679 1.86180 1.87254 1.92392 2.00755 1.93414 1.87250 1.86182 1.85681 1.91516 1.95105 1.95040 1.87757 1.87800 1.88875 1.95067 1.91502 1.95047 1.87858 1.88767 1.87859 1.91521 1.95042 1.95107 1.87764 1.87751 1.88907 3.28580 3.19703 1.54238 -1.54430 -2.93156 0.26494 -0.26643 2.93007 1.30718 -2.90686 -0.82557 -0.75999 1.30916 -2.89274 -2.90884 -0.83969 1.24160 -2.75098 -0.64435 1.47516 -1.09164 1.01499 3.13450 0.87774 2.98437 -1.17931 -1.47621 0.64325 2.74993 -3.13538 -1.01592 1.09077 1.17821 -2.98552 -0.87883 -3.04405 -0.01397 0.05296 3.08305 3.04409 0.01348 -0.05293 -3.08354 -0.03405 3.11820 -3.05857 0.09368 0.00004 -3.12969 3.12983 0.00010 0.03397 3.05905 -3.11833 -0.09325 3.14102 -1.06059 1.05932 1.14816 -3.05346 -0.93354 -1.15138 0.93019 3.05010 1.05815 3.14065 -1.06015 3.05044 -1.15025 0.93214 -0.93330 1.14920 -3.05161 3.14157 -1.06033 1.06003 1.15037 -3.05152 -0.93117 -1.14918 0.93211 3.05247 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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2.09358 2.07911 2.09373 2.07939 2.07963 1.54604 2.04693 2.04711 1.79385 1.79341 2.08488 2.23408 2.23394 1.81420 1.94527 2.13013 2.20171 1.85919 2.14376 2.28018 1.85918 2.28017 2.14378 1.94527 2.13014 2.20175 1.83224 1.83317 1.83153 1.98209 1.98190 1.98206 1.93415 2.00749 1.92397 1.85679 1.86180 1.87254 1.92392 2.00755 1.93414 1.87250 1.86182 1.85681 1.91516 1.95105 1.95040 1.87756 1.87800 1.88875 1.95067 1.91502 1.95047 1.87858 1.88767 1.87859 1.91521 1.95042 1.95106 1.87764 1.87751 1.88907 3.28585 3.19719 1.54234 -1.54435 -2.93159 0.26490 -0.26643 2.93006 1.30640 -2.90762 -0.82642 -0.76078 1.30838 -2.89361 -2.90961 -0.84045 1.24075 -2.75096 -0.64433 1.47518 -1.09162 1.01500 3.13451 0.87773 2.98436 -1.17932 -1.47619 0.64327 2.74996 -3.13534 -1.01588 1.09081 1.17825 -2.98547 -0.87879 -3.04406 -0.01398 0.05296 3.08305 3.04409 0.01349 -0.05293 -3.08354 -0.03405 3.11820 -3.05857 0.09368 0.00004 -3.12969 3.12983 0.00010 0.03398 3.05904 -3.11832 -0.09326 3.14107 -1.06055 1.05937 1.14821 -3.05341 -0.93349 -1.15133 0.93024 3.05016 1.05815 3.14065 -1.06015 3.05045 -1.15023 0.93215 -0.93327 1.14923 -3.05157 -3.14154 -1.06025 1.06010 1.15042 -3.05148 -0.93112 -1.14914 0.93216 3.05251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002402 0.000664 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.337788e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 2 12 13 17 3 6 4 7 5 8 6 9 10 12 21 25 29 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 1.5573 2.7757 1.5988 1.5988 1.3594 1.3594 1.3792 1.0111 1.3571 1.0851 1.3792 1.0851 1.0111 2.4831 1.5115 1.5115 1.5116 1.1012 1.1037 1.1064 1.1064 1.1037 1.1012 1.1079 1.1005 1.1003 1.1003 1.1079 1.1002 1.108 1.1004 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 12 12 13 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 21 21 25 1 1 1 14 14 15 1 1 1 18 18 19 11 11 11 22 22 23 11 11 11 26 26 27 11 11 11 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 12 13 17 13 17 17 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 21 25 29 25 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 88.5822 117.2806 117.29 102.7793 102.7566 119.4543 128.0031 127.9957 103.946 111.4556 122.0475 126.1485 106.5238 122.8283 130.6445 106.5229 130.6443 122.8293 111.4557 122.0482 126.151 104.979 105.0338 104.9392 113.5657 113.5531 113.5648 110.819 115.0208 110.2353 106.3862 106.6735 107.2885 110.2324 115.0241 110.8183 107.2862 106.6746 106.3875 109.7305 111.7869 111.7495 107.5767 107.6017 108.2174 111.7652 109.7224 111.7536 107.6347 108.1553 107.6353 109.7335 111.7506 111.7878 107.5807 107.5733 108.2357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 1 12 11 8 -1 188.2623 -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 12 12 13 13 17 17 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 2 2 2 12 12 12 13 13 13 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 12 12 12 25 25 25 29 29 29 12 12 12 21 21 21 29 29 29 12 12 12 21 21 21 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 3 6 3 6 3 6 21 25 29 21 25 29 21 25 29 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 88.372 -88.4819 -167.9661 15.1799 -15.2651 167.8809 74.8958 -166.5507 -47.3015 -43.5443 75.0092 -165.7416 -166.6641 -48.1106 71.1386 -157.6193 -36.9186 84.5203 -62.5463 58.1544 179.5933 50.291 170.9916 -67.5694 -84.5808 36.8554 157.5597 -179.6441 -58.2079 62.4963 67.5064 -171.0574 -50.3532 -174.4115 -0.8003 3.0344 176.6456 174.4134 0.7721 -3.0328 -176.6741 -1.9509 178.6599 -175.2433 5.3675 0.0025 -179.318 179.3261 0.0055 1.9466 175.2704 -178.6669 -5.3431 179.9674 -60.7676 60.6947 65.7848 -174.9502 -53.4878 -65.9694 53.2957 174.758 60.6274 179.9459 -60.7423 174.7772 -65.9043 53.4075 -53.4744 65.8441 -174.8441 -180.0015 -60.7524 60.7351 65.9115 -174.8395 -53.352 -65.8431 53.4059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0225615000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.82516999999996 AuxInfo=1/0/N:13,17,4,5,2,1,12,3,6;21,25,29,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3ICHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s1;s1;s13;s13;s13;s1;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s29;s29;s29;/rC:2.2632,-1.2243,-.0001;2.8667,.246,0;3.152,1.0206,1.0651;3.5637,2.2787,.6792;3.5637,2.2788,-.6789;3.152,1.0208,-1.065;2.9964,.7047,2.0146;3.8238,3.0573,1.3888;3.8238,3.0574,-1.3884;2.9965,.7049,-2.0144;-2.6394,.0844,0;-.1489,-.4118,0;2.4595,-2.025,-1.3757;1.825,-2.9242,-1.3952;2.2124,-1.4526,-2.2867;3.5066,-2.3688,-1.4716;2.4595,-2.0253,1.3754;3.5066,-2.3689,1.4713;2.2123,-1.4531,2.2865;1.825,-2.9245,1.3947;-2.8971,1.4179,-.7258;-3.9485,1.6154,-.7463;-2.3957,2.2086,-.2079;-2.5262,1.3562,-1.7276;-3.3885,-1.0484,-.7261;-3.2056,-1.9757,-.2245;-4.4383,-.8417,-.7219;-3.0421,-1.1149,-1.7363;-3.1428,.1845,1.4519;-4.1946,.381,1.452;-2.9522,-.7377,1.9599;-2.6314,.9799,1.9527; 0.000000 1.589339 0.000000 2.639045 1.347581 0.000000 3.797933 2.253729 1.378852 0.000000 3.797932 2.253728 2.189564 1.358127 0.000000 2.639044 1.347581 2.130112 2.189565 1.378852 0.000000 2.883998 2.070154 1.012626 2.140681 3.170863 3.099610 0.000000 4.764085 3.278430 2.168844 1.085006 2.224631 3.258767 2.571129 0.000000 4.764084 3.278430 3.258767 2.224632 1.085006 2.168844 4.218986 2.777168 0.000000 2.883995 2.070155 3.099610 3.170864 2.140681 1.012625 4.028976 4.218986 2.571128 0.000000 5.074225 5.508412 5.962424 6.614700 6.614722 5.962463 6.017029 7.248371 7.248416 6.017110 0.000000 2.545313 3.086533 3.752671 4.635091 4.635101 3.752692 3.898486 5.453977 5.453997 3.898529 2.539362 0.000000 1.603746 2.686236 3.964009 4.895346 4.497551 3.138959 4.385595 5.944193 5.262410 2.854653 5.686890 3.361398 0.000000 2.242306 3.616877 4.834875 5.864896 5.532432 4.175281 5.115414 6.893752 6.306780 3.863490 5.561316 3.486379 1.100703 0.000000 2.298538 2.922748 4.270212 4.954384 4.281933 2.914329 4.875384 6.036977 4.872840 2.311732 5.579487 3.447881 1.103899 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7.322030 8.419674 6.942833 7.199374 2.833105 2.688889 3.163825 3.848146 2.832712 3.164941 2.687216 3.847513 1.107954 0.000000 5.740487 5.823031 5.731731 6.275312 6.705471 6.454741 5.501961 6.579414 7.395214 6.848468 2.174495 3.309914 6.741894 6.680008 6.865085 7.759974 5.840627 6.914162 5.329038 5.763376 3.486040 3.848198 3.766171 4.326430 2.764836 2.544575 3.163882 3.766140 1.100364 1.781810 0.000000 5.834656 5.568922 5.517515 5.709229 5.902358 5.829338 5.574062 6.010266 6.379845 6.144194 2.175056 3.310276 6.717767 6.839056 6.571422 7.755914 6.370947 7.428918 5.974182 6.496095 2.764906 3.165195 2.543504 3.766037 3.486548 3.767273 3.847514 4.327042 1.100494 1.781831 1.783189 0.000000 C9H19BIN2(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 0 273.82516999999996 AuxInfo=1/0/N:13,17,4,5,2,1,3,6;21,25,29,11,12/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:3.3,4.3,5.3;/rA:32nBC3NC3C3NHHHHCICHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1;s13;s13;s13;s1;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s29;s29;s29;/rC:-1.857,1.3995,.0007;-2.4715,-.0315,.0005;-2.7733,-.813,1.0712;-3.1885,-2.0682,.6785;-3.1903,-2.0672,-.6786;-2.776,-.8113,-1.0705;-2.601,-.5117,2.0209;-3.4551,-2.8474,1.385;-3.4588,-2.8453,-1.3856;-2.6065,-.5085,-2.0202;3.053,-.4414,.0001;.6656,.2415,-.0007;-1.8768,2.2057,-1.3798;-1.1032,2.9893,-1.3866;-1.7064,1.5921,-2.2812;-2.8488,2.7181,-1.5098;-1.875,2.2048,1.3818;-2.8464,2.718,1.5129;-1.7045,1.5905,2.2827;-1.1006,2.9876,1.3885;3.3161,-.9437,-1.4011;4.3707,-1.2717,-1.4889;2.6783,-1.8045,-1.6529;3.1478,-.1591,-2.1538;3.8199,.8143,.3458;3.538,1.2052,1.3349;4.9056,.595,.3686;3.6559,1.6096,-.3966;3.1498,-1.5187,1.0561;4.1936,-1.8839,1.1233;2.8647,-1.1422,2.0499;2.5103,-2.3822,.8184; 0.8927272 0.3143136 0.2774724 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= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. 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= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. 1 0.7848 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9656 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 2.72D-14 1.01D-09 XBig12= 1.60D-01 1.34D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.72D-14 1.01D-09 XBig12= 3.57D-02 4.43D-02. 93 vectors produced by pass 2 Test12= 2.72D-14 1.01D-09 XBig12= 6.71D-04 8.56D-03. 93 vectors produced by pass 3 Test12= 2.72D-14 1.01D-09 XBig12= 1.09D-05 8.67D-04. 93 vectors produced by pass 4 Test12= 2.72D-14 1.01D-09 XBig12= 1.12D-07 5.72D-05. 93 vectors produced by pass 5 Test12= 2.72D-14 1.01D-09 XBig12= 1.12D-09 4.13D-06. 93 vectors produced by pass 6 Test12= 2.72D-14 1.01D-09 XBig12= 1.12D-11 4.87D-07. 51 vectors produced by pass 7 Test12= 2.72D-14 1.01D-09 XBig12= 9.58D-14 4.30D-08. 10 vectors produced by pass 8 Test12= 2.72D-14 1.01D-09 XBig12= 7.80D-16 4.41D-09. 1 vectors produced by pass 9 Test12= 2.72D-14 1.01D-09 XBig12= 9.70D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 713 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 238.962 -5.504 165.366 -0.029 0.017 161.393 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 B C N C C N H H H H C I C H H H C H H H C H H H C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.04896 -0.00687 0.01764 -0.00062 -0.00062 0.01764 -0.00093 -0.00018 -0.00018 -0.00093 0.40944 0.00035 -0.01010 0.00120 0.00076 0.00486 -0.01011 0.00485 0.00076 0.00120 -0.01260 0.00990 0.00154 0.00181 -0.01383 0.00165 0.00954 0.00160 -0.01328 0.00975 0.00172 0.00157 70.22477 -7.72221 5.69980 -0.69215 -0.69705 5.69923 -4.14032 -0.78840 -0.78686 -4.13956 460.29267 0.31282 -11.35909 5.37685 3.41639 21.71934 -11.36746 21.69882 3.41204 5.37583 -14.16314 44.25356 6.86701 8.10762 -15.54471 7.35511 42.64945 7.13623 -14.93247 43.59771 7.71049 7.02864 25.05794 -2.75548 2.03383 -0.24698 -0.24873 2.03363 -1.47737 -0.28132 -0.28077 -1.47710 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-0.0036 0.01 -0.86 -0.477 1.336 -0.307 -0.17 0.477 -0.287 -0.159 0.446 4 C 13 -0.168 -0.1042 0.9803 0.5778 0.7952 0.1836 0.7987 -0.5973 0.0734 -0.0064 -0.0035 0.0099 -0.858 -0.475 1.333 -0.306 -0.17 0.476 -0.286 -0.159 0.445 5 C 13 -0.2006 -0.4179 0.8861 0.4068 0.7873 0.4634 0.8912 -0.4534 -0.012 -0.063 -0.0595 0.1225 -2.431 -2.294 4.725 -0.868 -0.819 1.686 -0.811 -0.765 1.576 6 N 14 0.081 0.9821 -0.1703 0.9859 -0.1041 -0.1312 0.1465 0.1572 0.9766 -0.0046 -0.0019 0.0064 -2.436 -0.99 3.426 -0.869 -0.353 1.223 -0.813 -0.33 1.143 7 H 1 0.2999 0.4366 0.8482 0.8503 -0.5254 -0.0303 0.4324 0.7303 -0.5288 -0.0014 -8.0E-4 0.0022 -0.753 -0.446 1.199 -0.269 -0.159 0.428 -0.251 -0.149 0.4 8 H 1 -0.2995 -0.4366 0.8483 0.8504 -0.5253 0.0299 0.4325 0.7304 0.5286 -0.0014 -8.0E-4 0.0022 -0.752 -0.446 1.199 -0.268 -0.159 0.428 -0.251 -0.149 0.4 9 H 1 0.0811 0.9821 0.1701 0.9859 -0.1042 0.1311 -0.1465 -0.157 0.9767 -0.0046 -0.0019 0.0064 -2.435 -0.99 3.425 -0.869 -0.353 1.222 -0.812 -0.33 1.143 10 H 1 0.1998 0.642 0.7402 0.2197 0.7068 -0.6724 0.9549 -0.297 -1.0E-4 -0.3642 -0.3638 0.7281 -48.875 -48.825 97.7 -17.44 -17.422 34.862 -16.303 -16.286 32.589 11 C 13 0.9456 -0.3254 -1.0E-4 0.3253 0.9453 -0.0233 0.0077 0.022 0.9997 -0.0523 0.0254 0.0269 -5.622 2.725 2.897 -2.006 0.972 1.034 -1.875 0.909 0.966 12 I 127 -0.0739 0.5102 0.8569 0.5902 0.715 -0.3749 0.8039 -0.478 0.3539 -0.0024 -0.0012 0.0036 -0.323 -0.159 0.482 -0.115 -0.057 0.172 -0.108 -0.053 0.161 13 C 13 0.2945 0.5458 0.7845 0.9553 -0.1905 -0.2261 0.026 0.816 -0.5775 -0.0029 -0.0014 0.0043 -1.536 -0.746 2.281 -0.548 -0.266 0.814 -0.512 -0.249 0.761 14 H 1 0.0297 0.9546 0.2964 0.9888 0.0154 -0.1487 0.1465 -0.2975 0.9434 -0.0028 -0.0013 0.0041 -1.494 -0.707 2.201 -0.533 -0.252 0.785 -0.498 -0.236 0.734 15 H 1 0.2326 0.7466 0.6232 0.8636 0.1362 -0.4855 -0.4474 0.6511 -0.6131 -0.0026 -0.0013 0.0038 -1.381 -0.669 2.05 -0.493 -0.239 0.731 -0.461 -0.223 0.684 16 H 1 0.0745 -0.5105 0.8566 0.5892 0.7156 0.3752 0.8045 -0.4768 -0.3541 -0.0024 -0.0012 0.0036 -0.323 -0.159 0.481 -0.115 -0.057 0.172 -0.108 -0.053 0.161 17 C 13 0.233 0.7466 -0.6231 0.8635 0.1358 0.4857 -0.4473 0.6512 0.6131 -0.0026 -0.0013 0.0038 -1.381 -0.669 2.05 -0.493 -0.239 0.731 -0.461 -0.223 0.684 18 H 1 0.0299 0.9545 -0.2967 0.9887 0.0153 0.1488 -0.1466 0.2978 0.9433 -0.0028 -0.0013 0.0041 -1.495 -0.706 2.2 -0.533 -0.252 0.785 -0.499 -0.235 0.734 19 H 1 -0.295 -0.5456 0.7844 0.9551 -0.1907 0.2266 0.0259 0.8161 0.5774 -0.0029 -0.0014 0.0043 -1.535 -0.746 2.281 -0.548 -0.266 0.814 -0.512 -0.249 0.761 20 H 1 0.9539 0.2638 0.143 -0.011 -0.4454 0.8952 -0.2998 0.8556 0.422 -0.0115 -0.0108 0.0224 -1.545 -1.455 3.0 -0.551 -0.519 1.07 -0.515 -0.485 1.001 21 C 13 -0.1222 -0.4765 0.8706 0.859 0.3887 0.3333 -0.4973 0.7886 0.3618 -0.007 -0.0033 0.0103 -3.728 -1.783 5.51 -1.33 -0.636 1.966 -1.243 -0.595 1.838 22 H 1 -0.2113 -0.087 0.9735 0.9707 -0.1355 0.1986 0.1147 0.9869 0.1131 -0.0082 -0.0055 0.0137 -4.373 -2.941 7.314 -1.56 -1.049 2.61 -1.459 -0.981 2.44 23 H 1 0.0197 0.7845 -0.6199 0.9997 -0.0254 -4.0E-4 0.0161 0.6197 0.7847 -0.0082 -0.0056 0.0138 -4.381 -2.972 7.353 -1.563 -1.06 2.624 -1.461 -0.991 2.453 24 H 1 -0.6657 0.6788 -0.3098 0.1185 0.5061 0.8543 0.7367 0.532 -0.4173 -0.0108 -0.0103 0.0211 -1.456 -1.382 2.838 -0.519 -0.493 1.013 -0.486 -0.461 0.947 25 C 13 -0.1513 0.2142 0.965 0.8736 -0.4278 0.2319 0.4625 0.8781 -0.1224 -0.0082 -0.0055 0.0136 -4.363 -2.909 7.272 -1.557 -1.038 2.595 -1.455 -0.97 2.426 26 H 1 0.1456 0.4771 0.8667 -0.496 0.7932 -0.3533 0.856 0.3785 -0.3521 -0.0069 -0.0035 0.0103 -3.656 -1.844 5.5 -1.304 -0.658 1.962 -1.219 -0.615 1.835 27 H 1 0.4237 0.6605 0.6199 0.835 -0.5501 0.0154 -0.3512 -0.511 0.7846 -0.0082 -0.0055 0.0136 -4.362 -2.911 7.273 -1.557 -1.039 2.595 -1.455 -0.971 2.426 28 H 1 0.8229 -0.1664 -0.5433 0.2251 0.9734 0.0429 0.5217 -0.1575 0.8385 -0.0112 -0.0106 0.0218 -1.504 -1.424 2.929 -0.537 -0.508 1.045 -0.502 -0.475 0.977 29 C 13 0.2858 0.9583 0.0017 -0.6775 0.2008 0.7076 0.6777 -0.2034 0.7066 -0.0069 -0.0034 0.0103 -3.7 -1.802 5.502 -1.32 -0.643 1.963 -1.234 -0.601 1.835 30 H 1 0.0761 0.9349 -0.3466 0.9564 -0.1667 -0.2396 0.2818 0.3133 0.9069 -0.0082 -0.0055 0.0137 -4.365 -2.941 7.306 -1.557 -1.05 2.607 -1.456 -0.981 2.437 31 H 1 -2.28463089e+00 -1.67315863e+00 -1.66536128e-04 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 5 6 7 6 6 7 1 1 1 1 6 53 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.001306939 0.003136631 -0.000002545 -0.000884965 -0.003984208 0.000000968 0.000263833 0.000435804 0.001450782 0.000066648 0.000659414 -0.000481541 0.000065254 0.000658132 0.000477446 0.000263620 0.000441652 -0.001444443 0.000046585 0.000006549 -0.000298318 0.000032145 0.000011470 -0.000030129 0.000027986 0.000011594 0.000029959 0.000046584 0.000010288 0.000299928 -0.054832232 0.010651203 0.000082391 0.007332593 -0.001543424 0.000008261 0.000665532 -0.000380446 -0.000104823 -0.000105352 -0.000087081 -0.000071924 -0.000061824 0.000063178 -0.000047814 0.000061927 -0.000181104 -0.000265756 0.000667364 -0.000375961 0.000103987 0.000061923 -0.000180796 0.000264730 -0.000064533 0.000064364 0.000048836 -0.000103079 -0.000087135 0.000070288 0.023849750 -0.031834561 0.015493288 -0.023543967 0.004973735 -0.000677493 0.008934338 0.018965336 0.007860948 0.006201689 0.002520147 -0.021352107 0.034189139 0.020360801 0.015343047 0.001428210 -0.020848669 0.007464285 -0.023677606 0.004226284 -0.000168281 0.004551602 -0.004548287 -0.021309996 0.028910349 -0.005779671 -0.030796275 -0.023651904 0.004496100 0.000548110 0.002157750 -0.017344526 0.013749529 0.008407579 0.015483189 0.013754662 0.054832232 0.011811434 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7899 0.7928 0.7996 0.7998 0.7997 0.8000 0.7981 0.8008 0.7981 0.8007 0.7995 0.7995 0.7988 0.8001 0.7996 0.7998 0.7992 0.8000 0.7998 0.7996 0.8001 0.7997 0.7999 0.7996 0.7996 0.7998 0.8002 0.7995 0.7998 0.7997 0.7997 0.8003 0.7998 0.7996 0.7997 0.8000 0.7998 0.7997 0.7998 0.7997 0.7998 0.7998 0.7998 0.8004 0.7998 0.7998 0.7996 0.7998 0.7998 0.7998 open 1 0 1 -786.027361580808 -786.027413228724 -0.000051647916 -786.028603031956 -0.001189803232 -786.028611894036 -0.000008862080 -786.028612022888 -0.000000128852 -786.028612053740 -0.000000030852 -786.028612056802 -0.000000003062 -786.028612057733 -0.000000000930 -786.028612057933 -0.000000000201 -786.028612057981 -0.000000000048 -786.028612058005 -0.000000000024 -786.028612058004 0.000000000001 -786.028612058015 -0.000000000011 -786.028612058 13 0.7998 5.958333014342e+02 -3.731163587093e+03 1.364293026661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145536606 LenY= 3145444356 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7998 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 B C N C C N H H H H C I C H H H C H H H C H H H C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.04336 -0.01179 0.03377 -0.00171 -0.00170 0.03379 -0.00177 -0.00032 -0.00032 -0.00177 0.22519 0.00028 -0.01484 0.00217 0.00091 0.00665 -0.01486 0.00665 0.00091 0.00217 -0.01714 0.00914 0.00160 0.00161 -0.01751 0.00157 0.00892 0.00156 -0.01701 0.00921 0.00161 0.00162 62.19963 -13.25452 10.91240 -1.91717 -1.90777 10.91911 -7.91188 -1.42890 -1.43152 -7.91528 253.16071 0.24909 -16.68161 9.69594 4.07951 29.73074 -16.70305 29.71006 4.06050 9.72093 -19.26646 40.84794 7.15495 7.19015 -19.68297 7.02365 39.85610 6.99233 -19.12536 41.16493 7.21845 7.24382 22.19438 -4.72954 3.89382 -0.68409 -0.68074 3.89621 -2.82316 -0.50987 -0.51080 -2.82437 90.33404 0.08888 -5.95241 3.45975 1.45567 10.60867 -5.96006 10.60129 1.44889 3.46867 -6.87475 14.57556 2.55306 2.56562 -7.02337 2.50621 14.22165 2.49504 -6.82440 14.68867 2.57572 2.58477 20.74756 -4.42123 3.63999 -0.63950 -0.63637 3.64222 -2.63912 -0.47663 -0.47750 -2.64025 84.44532 0.08309 -5.56439 3.23422 1.36078 9.91711 -5.57154 9.91021 1.35444 3.24255 -6.42660 13.62541 2.38663 2.39838 -6.56553 2.34284 13.29456 2.33239 -6.37953 13.73114 2.40782 2.41628 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 0.161058 0.011255 0.195231 0.010226 0.010261 0.195261 -0.003950 -0.001206 -0.001201 -0.003969 0.510166 -0.059003 0.002766 -0.002070 -0.002157 -0.001387 0.002771 -0.001392 -0.002154 -0.002066 -0.006063 0.000269 -0.003583 -0.003210 0.000307 -0.002355 0.004120 -0.001784 -0.007276 -0.000558 -0.003349 -0.003152 -0.066616 0.022584 -0.074501 0.000070 0.000068 -0.074462 -0.008323 0.001641 0.001635 -0.008310 -0.221881 0.024118 -0.000073 0.002361 -0.002239 0.000947 -0.000074 0.000945 -0.002242 0.002352 -0.003960 -0.003123 0.000147 -0.005581 0.005045 0.003147 0.000333 0.007119 0.004235 0.001069 -0.003518 0.006237 -0.094442 -0.033840 -0.120730 -0.010296 -0.010329 -0.120799 0.012272 -0.000435 -0.000434 0.012278 -0.288285 0.034885 -0.002693 -0.000291 0.004396 0.000441 -0.002697 0.000447 0.004395 -0.000286 0.010022 0.002854 0.003436 0.008791 -0.005352 -0.000792 -0.004452 -0.005335 0.003041 -0.000511 0.006867 -0.003085 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 -0.074728 -0.069691 -0.119154 -0.010143 -0.010174 -0.119281 -0.000512 0.001055 0.001060 -0.000521 -0.230005 0.029363 -0.001253 0.001004 0.000316 -0.001812 -0.001251 -0.001806 0.000318 0.001008 -0.001770 -0.002691 0.000030 -0.000108 0.010040 0.002594 0.004586 0.004137 -0.002490 -0.003541 -0.000066 0.001625 -0.000182 -0.000104 -0.005324 -0.002081 0.002024 0.004182 0.002989 -0.001074 0.001081 -0.002949 0.000418 0.000005 0.000751 -0.001118 -0.000098 0.001212 -0.000751 -0.001209 0.000104 0.001123 -0.005696 -0.004006 0.001305 -0.001452 0.002781 0.002880 0.001684 -0.001099 0.002829 0.002316 -0.000232 -0.001421 0.000056 0.000121 -0.000227 0.000351 -0.000315 0.000659 0.004673 -0.002552 0.002554 -0.004706 -0.000066 -0.000008 -0.001082 -0.003857 -0.002716 -0.003863 0.001076 0.003865 0.002711 0.003857 0.006542 0.003497 0.006946 -0.000974 0.003325 0.006274 0.001534 -0.001718 -0.010148 -0.005067 -0.005190 -0.005340 6.0E-4 -4.0E-4 1.0 0.2864 0.9581 2.0E-4 0.9581 -0.2864 -7.0E-4 -0.0944 -0.089 0.1834 -16.17 -15.23 31.4 -5.77 -5.434 11.204 -5.394 -5.08 10.474 1 B 11 0.7352 0.6779 -3.0E-4 0.0011 -8.0E-4 1.0 -0.6779 0.7352 0.0013 -0.053 -0.0338 0.0868 -7.112 -4.541 11.653 -2.538 -1.62 4.158 -2.372 -1.515 3.887 2 C 13 0.2232 0.5593 0.7983 0.2749 0.7496 -0.6021 0.9352 -0.3539 -0.0136 -0.1224 -0.118 0.2404 -4.72 -4.552 9.271 -1.684 -1.624 3.308 -1.574 -1.518 3.093 3 N 14 0.1538 0.1141 0.9815 0.5041 0.8453 -0.1772 0.8499 -0.522 -0.0725 -0.0106 -0.0061 0.0166 -1.42 -0.812 2.232 -0.507 -0.29 0.796 -0.474 -0.271 0.745 4 C 13 -0.1516 -0.1155 0.9817 0.5044 0.845 0.1773 0.85 -0.5221 0.0698 -0.0106 -0.0061 0.0167 -1.423 -0.815 2.238 -0.508 -0.291 0.798 -0.475 -0.272 0.746 5 C 13 -0.2211 -0.5608 0.7979 0.2769 0.7484 0.6027 0.9351 -0.3542 0.0102 -0.1224 -0.1181 0.2405 -4.722 -4.553 9.275 -1.685 -1.625 3.309 -1.575 -1.519 3.094 6 N 14 0.2096 0.9499 -0.2318 0.965 -0.2392 -0.1076 0.1576 0.2012 0.9668 -0.0096 -0.0042 0.0137 -5.109 -2.217 7.327 -1.823 -0.791 2.614 -1.704 -0.74 2.444 7 H 1 0.3982 0.4223 0.8143 0.8723 -0.4489 -0.1938 0.2837 0.7875 -0.5472 -0.0023 -0.0015 0.0038 -1.219 -0.806 2.025 -0.435 -0.288 0.722 -0.407 -0.269 0.675 8 H 1 -0.3974 -0.423 0.8144 0.8722 -0.4499 0.1919 0.2852 0.7866 0.5477 -0.0023 -0.0015 0.0038 -1.221 -0.806 2.026 -0.436 -0.287 0.723 -0.407 -0.269 0.676 9 H 1 0.2106 0.9494 0.2328 0.9652 -0.2397 0.1045 -0.1551 -0.2027 0.9669 -0.0096 -0.0042 0.0137 -5.111 -2.219 7.33 -1.824 -0.792 2.616 -1.705 -0.74 2.445 10 H 1 -0.0893 -0.3081 0.9471 0.2621 0.9102 0.3208 0.9609 -0.2769 5.0E-4 -0.2883 -0.2881 0.5764 -38.688 -38.664 77.352 -13.805 -13.796 27.601 -12.905 -12.897 25.802 11 C 13 0.9531 -0.3027 -1.0E-4 0.3027 0.9531 0.0045 -0.0013 -0.0043 1.0 -0.0683 0.0334 0.0349 -7.345 3.595 3.75 -2.621 1.283 1.338 -2.45 1.199 1.251 12 I 127 -0.0536 0.3166 0.947 0.4153 0.8695 -0.2672 0.9081 -0.379 0.1781 -0.0031 -3.0E-4 0.0034 -0.416 -0.045 0.461 -0.148 -0.016 0.165 -0.139 -0.015 0.154 13 C 13 0.3614 0.4883 0.7943 0.9122 -0.3614 -0.1928 0.1929 0.7943 -0.5761 -0.0032 -0.0022 0.0054 -1.691 -1.191 2.882 -0.604 -0.425 1.028 -0.564 -0.397 0.961 14 H 1 -0.2321 0.9178 0.3221 0.9723 0.2099 0.1024 -0.0264 -0.337 0.9411 -0.0033 -0.0021 0.0054 -1.746 -1.12 2.866 -0.623 -0.4 1.023 -0.582 -0.374 0.956 15 H 1 0.2627 0.7104 0.653 0.9143 0.033 -0.4037 -0.3084 0.7031 -0.6408 -0.0033 -0.002 0.0053 -1.747 -1.061 2.808 -0.623 -0.378 1.002 -0.583 -0.354 0.937 16 H 1 0.0542 -0.3147 0.9476 0.414 0.8707 0.2655 0.9087 -0.3779 -0.1775 -0.0031 -3.0E-4 0.0034 -0.416 -0.046 0.461 -0.148 -0.016 0.165 -0.139 -0.015 0.154 17 C 13 0.2627 0.7106 -0.6528 0.9146 0.0321 0.4031 -0.3074 0.7029 0.6414 -0.0033 -0.002 0.0053 -1.747 -1.061 2.808 -0.623 -0.379 1.002 -0.583 -0.354 0.936 18 H 1 -0.2316 0.9181 -0.3215 0.9724 0.2092 -0.103 0.0273 0.3365 0.9413 -0.0033 -0.0021 0.0054 -1.745 -1.119 2.864 -0.623 -0.399 1.022 -0.582 -0.373 0.955 19 H 1 -0.3615 -0.4886 0.7941 0.912 -0.3624 0.1922 0.1939 0.7937 0.5766 -0.0032 -0.0022 0.0054 -1.692 -1.19 2.881 -0.604 -0.425 1.028 -0.564 -0.397 0.961 20 H 1 0.9177 -0.177 0.3557 0.2819 0.921 -0.269 -0.28 0.3471 0.8951 -0.0079 -0.0064 0.0143 -1.064 -0.86 1.924 -0.38 -0.307 0.687 -0.355 -0.287 0.642 21 C 13 0.262 0.9237 -0.2796 0.7945 -0.042 0.6058 -0.5478 0.3808 0.7449 -0.0049 -0.0026 0.0076 -2.638 -1.41 4.048 -0.941 -0.503 1.445 -0.88 -0.47 1.35 22 H 1 0.3657 0.7135 -0.5976 0.927 -0.3363 0.1658 0.0827 0.6147 0.7845 -0.0057 -0.0034 0.009 -3.018 -1.793 4.811 -1.077 -0.64 1.717 -1.007 -0.598 1.605 23 H 1 0.0887 0.9932 0.0758 0.9892 -0.0968 0.1105 -0.117 -0.0652 0.991 -0.0057 -0.0034 0.009 -3.023 -1.794 4.816 -1.079 -0.64 1.718 -1.008 -0.598 1.606 24 H 1 0.7921 -0.6046 -0.0836 -0.0685 -0.2241 0.9722 0.6065 0.7644 0.2189 -0.0076 -0.0063 0.014 -1.026 -0.847 1.874 -0.366 -0.302 0.669 -0.342 -0.283 0.625 25 C 13 -0.3288 -0.4813 0.8125 0.8895 -0.447 0.0951 0.3174 0.754 0.5751 -0.0057 -0.0034 0.009 -3.027 -1.788 4.815 -1.08 -0.638 1.718 -1.01 -0.596 1.606 26 H 1 -0.0665 -0.2256 0.9719 -0.5776 0.803 0.1468 0.8136 0.5516 0.1837 -0.0049 -0.0027 0.0076 -2.627 -1.433 4.06 -0.937 -0.511 1.449 -0.876 -0.478 1.354 27 H 1 0.2072 0.064 0.9762 0.9071 -0.3862 -0.1673 0.3663 0.9202 -0.1381 -0.0057 -0.0033 0.009 -3.031 -1.784 4.814 -1.081 -0.636 1.718 -1.011 -0.595 1.606 28 H 1 0.9597 -0.036 -0.2788 0.2237 0.6982 0.68 -0.1702 0.715 -0.6781 -0.008 -0.0064 0.0145 -1.074 -0.865 1.939 -0.383 -0.309 0.692 -0.358 -0.289 0.647 29 C 13 0.1969 0.6961 0.6904 0.8662 0.2065 -0.4551 -0.4594 0.6876 -0.5623 -0.005 -0.0026 0.0076 -2.646 -1.397 4.043 -0.944 -0.499 1.443 -0.883 -0.466 1.349 30 H 1 0.0643 0.9217 0.3825 0.9978 -0.0652 -0.0105 -0.0153 -0.3824 0.9239 -0.0057 -0.0033 0.009 -3.029 -1.783 4.812 -1.081 -0.636 1.717 -1.01 -0.595 1.605 31 H 1 PT61053.700S 2024-09-21T20:26:03.000 -14.52125 -14.52124 -10.37037 -10.36121 -10.36056 -10.31033 -10.27697 -10.27643 -10.27474 -10.25038 -10.25033 -6.89719 -6.82103 -4.91705 -4.90561 -4.90549 -1.95069 -1.94756 -1.94745 -1.93766 -1.93766 -1.15450 -1.01979 -0.88886 -0.88402 -0.77874 -0.76995 -0.76331 -0.76216 -0.74644 -0.72661 -0.71747 -0.67768 -0.60787 -0.60228 -0.56944 -0.55804 -0.55309 -0.54864 -0.52275 -0.51062 -0.51011 -0.47849 -0.46995 -0.45656 -0.45530 -0.44598 -0.43853 -0.43219 -0.43004 -0.40660 -0.40644 -0.39384 -0.37302 -0.36798 -0.32471 -0.28791 -0.28754 -0.18609 0.03699 0.08231 0.11031 0.13988 0.14324 0.14837 0.15977 0.17447 0.18560 0.20204 0.20473 0.21418 0.21458 0.21555 0.22317 0.22600 0.23011 0.24165 0.25284 0.25470 0.25558 0.26562 0.28483 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1.92627 1.92741 1.92917 1.93237 1.93429 1.95293 1.97470 1.97761 1.99388 2.00610 2.00714 2.00763 2.01221 2.02368 2.06231 2.07361 2.09115 2.09203 2.09718 2.11280 2.12412 2.19479 2.20960 2.21228 2.22683 2.24663 2.26295 2.26369 2.29964 2.30032 2.33064 2.37444 2.42206 2.45584 2.45828 2.45845 2.46647 2.48068 2.48082 2.52244 2.54561 2.57564 2.58618 2.61285 2.63901 2.64015 2.64759 2.67443 2.68954 2.73432 2.73527 2.73630 2.77113 2.79915 2.81541 2.81663 2.83711 2.84360 2.92104 2.94925 2.96632 2.97417 2.97476 2.99637 3.03457 3.03501 3.04005 3.04612 3.04735 3.07886 3.11499 3.12606 3.16057 3.16104 3.18305 3.42075 3.60640 3.69967 18.98941 19.00321 19.71689 56.68635 -14.51930 -14.51928 -10.37012 -10.36109 -10.36045 -10.30305 -10.27732 -10.27679 -10.27510 -10.25065 -10.25061 -6.89748 -6.81868 -4.91826 -4.90550 -4.90536 -1.95135 -1.94820 -1.94808 -1.93745 -1.93744 -1.15150 -1.01522 -0.88184 -0.87859 -0.77504 -0.76782 -0.76194 -0.76080 -0.74565 -0.72576 -0.71912 -0.67441 -0.60049 -0.59641 -0.56134 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1.09674 1.13162 1.14240 1.15466 1.16714 1.17518 1.17808 1.19199 1.24005 1.24204 1.24337 1.26907 1.28781 1.30051 1.35988 1.36956 1.37565 1.41978 1.42165 1.45454 1.50572 1.53043 1.55710 1.56635 1.57168 1.62267 1.63984 1.64061 1.64284 1.65500 1.65641 1.67859 1.69178 1.69186 1.69449 1.72641 1.73035 1.74306 1.79677 1.80053 1.80338 1.86713 1.86783 1.87885 1.88357 1.89620 1.90622 1.90682 1.91117 1.92804 1.93021 1.93384 1.93484 1.93676 1.95350 1.97536 1.98155 1.99546 2.00708 2.00822 2.00877 2.01254 2.02625 2.06401 2.07615 2.09142 2.09420 2.09928 2.11359 2.12535 2.19860 2.21055 2.21477 2.23751 2.24944 2.26775 2.26842 2.30667 2.30742 2.33165 2.37585 2.42419 2.45669 2.46009 2.46072 2.46738 2.48208 2.48222 2.52466 2.54602 2.58068 2.58745 2.61395 2.64541 2.64647 2.64886 2.68035 2.69062 2.73589 2.73685 2.74040 2.77339 2.80368 2.81918 2.82001 2.83956 2.84534 2.92284 2.95099 2.97108 2.97782 2.97839 2.99630 3.03750 3.03807 3.04087 3.04661 3.04757 3.07993 3.11542 3.12860 3.16258 3.16304 3.18472 3.42243 3.60843 3.70078 18.98971 19.00347 19.71366 56.68637 2-A. -1.57623738e+00 -1.58839282e+00 3.13398445e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0064 -4.0373 0.0008 5.6878 -90.7685 -101.0979 -95.4448 10.6499 0.0166 -0.0142 5.0018 -5.3275 0.3256 10.6499 0.0166 -0.0142 16.5272 -22.2776 0.9006 -8.2595 -32.9274 -0.1989 -17.5491 -15.0506 -0.8542 -0.2569 -3985.6866 -1222.3730 -608.8238 111.5801 -0.2760 123.9620 1.1051 2.9012 -0.5403 -816.3878 -708.2177 -313.3873 -1.4704 -2.4245 62.9118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -786.0286121 0.79979 0. 0.750446 7.21E-9 1.312E-6 0.6430509,0.0637381,-0.706789,0.8386895,-8.6844123,0.9492067 C01 [X(C9H19B1I1N2)] 1.2568119 0.0660439 -1.8502914 0.000002631 0.000000835 0.000001911 -0.000000324 -0.000000288 -0.000003547 -0.000000995 -0.000001937 -0.000000008 -0.000000179 0.000000014 0.000000010 -0.000000305 -0.000000566 0.000000018 0.000000245 0.000001244 0.000000983 0.000000096 0.000000019 -0.000000238 -0.000000322 -0.000000180 -0.000000385 -0.000000408 -0.000000220 -0.000000208 -0.000000554 -0.000000117 -0.000000124 0.000000987 -0.000000808 -0.000004598 0.000000315 0.000000048 -0.000001628 -0.000000637 -0.000000346 -0.000000789 0.000000315 0.000000172 -0.000000055 0.000000169 0.000000110 0.000000009 0.000000216 -0.000000171 -0.000000115 -0.000001884 -0.000000139 0.000000191 0.000000278 -0.000000043 -0.000000787 0.000000120 0.000000118 -0.000000282 0.000000598 0.000000044 -0.000000172 0.000000413 -0.000002931 0.000002564 -0.000001329 0.000000024 -0.000000084 -0.000000224 -0.000000220 0.000001050 -0.000000826 -0.000001058 0.000000387 0.000000695 0.000002810 -0.000001553 0.000000222 0.000000220 -0.000000255 -0.000000756 0.000000039 0.000000319 0.000000874 -0.000000395 -0.000000110 0.000001515 0.000003145 0.000007285 -0.000000887 0.000000462 0.000000381 0.000000039 0.000000882 -0.000000456 -0.000000098 -0.000000768 0.000000284 273.82516999999996 AuxInfo=1/0/N:13,17,4,5,2,1,3,6;21,25,29,11,12/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:3.3,4.3,5.3;/rA:32nBC3NC3C3NHHHHCICHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1;s13;s13;s13;s1;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s29;s29;s29;/rC:2.4723,-.3835,.9747;2.816,-.2621,-.5393;3.0757,.8667,-1.2508;3.2177,.5942,-2.5954;3.0866,-.7496,-2.7328;2.8688,-1.2538,-1.4676;3.0544,1.7847,-.8273;3.4075,1.3651,-3.335;3.1399,-1.3783,-3.6155;2.6643,-2.2167,-1.2363;-2.6649,.2134,.109;-.2054,-.0529,.3226;2.5016,-1.847,1.6178;1.8848,-1.8864,2.5292;2.1359,-2.6537,.9593;3.5324,-2.1115,1.9205;2.7703,.8871,1.8982;3.8263,.8811,2.2283;2.5811,1.8648,1.4224;2.1539,.8612,2.8104;-3.1502,-1.094,-.4741;-4.2501,-1.0606,-.6031;-2.7056,-1.2909,-1.4614;-2.918,-1.9449,.1836;-3.1555,.4666,1.516;-2.7123,1.3778,1.9448;-4.2554,.5991,1.5102;-2.9247,-.375,2.186;-2.8501,1.3936,-.8172;-3.931,1.5841,-.9688;-2.4059,2.3109,-.4025;-2.403,1.2109,-1.806; Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C9H19BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.82516999999996 AuxInfo=1/0/N:13,17,4,5,2,1,3,6;21,25,29,11,12/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:3.3,4.3,5.3;/rA:32nBC3NC3C3NHHHHCICHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1;s13;s13;s13;s1;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s29;s29;s29;/rC:2.4723,-.3835,.9747;2.816,-.2621,-.5393;3.0757,.8667,-1.2508;3.2177,.5942,-2.5954;3.0866,-.7496,-2.7328;2.8688,-1.2538,-1.4676;3.0544,1.7847,-.8273;3.4075,1.3651,-3.335;3.1399,-1.3783,-3.6155;2.6643,-2.2167,-1.2363;-2.6649,.2134,.109;-.2054,-.0529,.3226;2.5016,-1.847,1.6178;1.8848,-1.8864,2.5292;2.1359,-2.6537,.9593;3.5324,-2.1115,1.9205;2.7703,.8871,1.8982;3.8263,.881,2.2283;2.5811,1.8648,1.4224;2.1539,.8612,2.8104;-3.1502,-1.094,-.4741;-4.2501,-1.0606,-.6031;-2.7056,-1.2909,-1.4614;-2.918,-1.9449,.1836;-3.1555,.4666,1.516;-2.7123,1.3778,1.9448;-4.2554,.5991,1.5102;-2.9247,-.375,2.186;-2.8501,1.3936,-.8172;-3.931,1.5841,-.9688;-2.4059,2.3109,-.4025;-2.403,1.2109,-1.806; 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 11 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "82_tBuI_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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 2 12 13 17 3 6 4 7 5 8 6 9 10 12 21 25 29 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 1.5573 2.7757 1.5988 1.5988 1.3594 1.3594 1.3792 1.0111 1.3571 1.0851 1.3792 1.0851 1.0111 2.4831 1.5115 1.5115 1.5116 1.1012 1.1037 1.1064 1.1064 1.1037 1.1012 1.1079 1.1005 1.1003 1.1003 1.1079 1.1002 1.108 1.1004 1.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 12 12 13 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 21 21 25 1 1 1 14 14 15 1 1 1 18 18 19 11 11 11 22 22 23 11 11 11 26 26 27 11 11 11 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 12 13 17 13 17 17 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 21 25 29 25 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 88.5822 117.2806 117.29 102.7793 102.7566 119.4543 128.0031 127.9957 103.946 111.4556 122.0475 126.1485 106.5238 122.8283 130.6445 106.5229 130.6443 122.8293 111.4557 122.0482 126.151 104.979 105.0338 104.9392 113.5657 113.5531 113.5648 110.819 115.0208 110.2353 106.3862 106.6735 107.2885 110.2324 115.0241 110.8183 107.2862 106.6746 106.3875 109.7305 111.7869 111.7495 107.5767 107.6017 108.2174 111.7652 109.7224 111.7536 107.6347 108.1553 107.6353 109.7335 111.7506 111.7878 107.5807 107.5733 108.2357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 1 1 12 12 11 11 8 8 -1 -2 188.2623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1761 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 12 12 13 13 17 17 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 2 2 2 12 12 12 13 13 13 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 12 12 12 25 25 25 29 29 29 12 12 12 21 21 21 29 29 29 12 12 12 21 21 21 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 3 6 3 6 3 6 21 25 29 21 25 29 21 25 29 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 88.372 -88.4819 -167.9661 15.1799 -15.2651 167.8809 74.8958 -166.5507 -47.3015 -43.5443 75.0092 -165.7416 -166.6641 -48.1106 71.1386 -157.6193 -36.9186 84.5203 -62.5463 58.1544 179.5933 50.291 170.9916 -67.5694 -84.5808 36.8554 157.5597 -179.6441 -58.2079 62.4963 67.5064 -171.0574 -50.3532 -174.4115 -0.8003 3.0344 176.6456 174.4134 0.7721 -3.0328 -176.6741 -1.9509 178.6599 -175.2433 5.3675 0.0025 -179.318 179.3261 0.0055 1.9466 175.2704 -178.6669 -5.3431 179.9674 -60.7676 60.6947 65.7848 -174.9502 -53.4878 -65.9694 53.2957 174.758 60.6274 179.9459 -60.7423 174.7772 -65.9043 53.4075 -53.4744 65.8441 -174.8441 179.9985 -60.7524 60.7351 65.9115 -174.8395 -53.352 -65.8431 53.4059 174.8934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03410 -0.00010 0.00120 0.00153 0.00263 0.00342 0.00346 0.00484 0.00648 0.00770 0.01021 0.01233 0.01292 0.01888 0.01945 0.02350 0.02763 0.03165 0.03382 0.03608 0.03725 0.03855 0.03926 0.03991 0.04175 0.04306 0.04325 0.04384 0.04453 0.04473 0.04565 0.04572 0.04757 0.05282 0.07228 0.07480 0.09630 0.09825 0.09994 0.10177 0.10467 0.10546 0.10606 0.11045 0.11243 0.11334 0.11421 0.11946 0.11964 0.12369 0.12939 0.13992 0.14174 0.14201 0.14689 0.14901 0.16062 0.16166 0.23036 0.23541 0.23693 0.24955 0.28051 0.30333 0.30387 0.32198 0.32665 0.32684 0.33013 0.33073 0.33585 0.33629 0.33720 0.34328 0.34444 0.34474 0.34489 0.34550 0.34571 0.34618 0.34739 0.35492 0.38375 0.38550 0.40488 0.45562 0.46142 0.48810 0.48814 0.57786 R14 R2 R1 D26 D22 1 0.76689 -0.50690 0.10692 0.06860 0.06858 D33 D17 D24 D31 D6 Angle between quadratic step and forces= 82.77 degrees. 1 2 0.00073526 0.00000022 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.94292 5.24527 3.02137 3.02134 2.56889 2.56888 2.60636 1.91078 2.56459 2.05045 2.60638 2.05045 1.91077 4.69241 2.85637 2.85624 2.85649 2.08088 2.08562 2.09086 2.09085 2.08560 2.08089 2.09369 2.07958 2.07924 2.07919 2.09358 2.07911 2.09373 2.07939 2.07963 1.54605 2.04693 2.04710 1.79384 1.79344 2.08487 2.23408 2.23395 1.81420 1.94527 2.13013 2.20171 1.85919 2.14376 2.28018 1.85918 2.28017 2.14378 1.94527 2.13014 2.20175 1.83223 1.83319 1.83153 1.98210 1.98187 1.98208 1.93416 2.00749 1.92397 1.85679 1.86180 1.87254 1.92392 2.00755 1.93414 1.87250 1.86182 1.85681 1.91516 1.95105 1.95040 1.87757 1.87800 1.88875 1.95067 1.91502 1.95047 1.87858 1.88767 1.87859 1.91521 1.95042 1.95107 1.87764 1.87751 1.88907 3.28580 3.19703 1.54238 -1.54430 -2.93156 0.26494 -0.26643 2.93007 1.30718 -2.90686 -0.82557 -0.75999 1.30916 -2.89274 -2.90884 -0.83969 1.24160 -2.75098 -0.64435 1.47516 -1.09164 1.01499 3.13450 0.87774 2.98437 -1.17931 -1.47621 0.64325 2.74993 -3.13538 -1.01592 1.09077 1.17821 -2.98552 -0.87883 -3.04405 -0.01397 0.05296 3.08305 3.04409 0.01348 -0.05293 -3.08354 -0.03405 3.11820 -3.05857 0.09368 0.00004 -3.12969 3.12983 0.00010 0.03397 3.05905 -3.11833 -0.09325 3.14102 -1.06059 1.05932 1.14816 -3.05346 -0.93354 -1.15138 0.93019 3.05010 1.05815 3.14065 -1.06015 3.05044 -1.15025 0.93214 -0.93330 1.14920 -3.05161 3.14157 -1.06033 1.06003 1.15037 -3.05152 -0.93117 -1.14918 0.93211 3.05247 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 0.00024 -0.00007 -0.00009 -0.00006 -0.00008 -0.00002 -0.00004 -0.00083 -0.00082 -0.00095 -0.00084 -0.00083 -0.00096 -0.00081 -0.00080 -0.00093 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00004 0.00003 0.00004 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00002 -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 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00008 0.00008 0.00008 0.00011 0.00011 0.00011 0.00006 0.00007 0.00007 0.00006 0.00006 0.00006 2.94293 5.24525 3.02137 3.02134 2.56888 2.56888 2.60636 1.91078 2.56459 2.05045 2.60638 2.05045 1.91077 4.69244 2.85637 2.85624 2.85648 2.08088 2.08562 2.09086 2.09085 2.08560 2.08089 2.09369 2.07958 2.07925 2.07919 2.09358 2.07911 2.09373 2.07939 2.07963 1.54604 2.04692 2.04712 1.79386 1.79340 2.08488 2.23409 2.23393 1.81420 1.94527 2.13013 2.20171 1.85919 2.14376 2.28018 1.85917 2.28017 2.14378 1.94527 2.13014 2.20175 1.83225 1.83317 1.83152 1.98209 1.98192 1.98205 1.93415 2.00749 1.92397 1.85679 1.86180 1.87254 1.92392 2.00755 1.93414 1.87250 1.86183 1.85682 1.91516 1.95105 1.95040 1.87756 1.87800 1.88875 1.95067 1.91502 1.95046 1.87858 1.88767 1.87859 1.91521 1.95042 1.95106 1.87764 1.87751 1.88907 3.28589 3.19726 1.54231 -1.54439 -2.93162 0.26486 -0.26645 2.93003 1.30635 -2.90768 -0.82651 -0.76083 1.30833 -2.89369 -2.90965 -0.84049 1.24067 -2.75096 -0.64434 1.47517 -1.09163 1.01499 3.13450 0.87772 2.98434 -1.17934 -1.47617 0.64328 2.74997 -3.13531 -1.01586 1.09083 1.17828 -2.98545 -0.87876 -3.04407 -0.01399 0.05296 3.08304 3.04410 0.01349 -0.05294 -3.08354 -0.03405 3.11820 -3.05857 0.09369 0.00004 -3.12969 3.12983 0.00010 0.03398 3.05904 -3.11832 -0.09326 3.14111 -1.06051 1.05941 1.14825 -3.05337 -0.93344 -1.15128 0.93029 3.05021 1.05818 3.14069 -1.06012 3.05049 -1.15019 0.93219 -0.93323 1.14928 -3.05153 -3.14151 -1.06022 1.06014 1.15044 -3.05146 -0.93110 -1.14912 0.93217 3.05253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002636 0.000735 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.601355e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 2 12 13 17 3 6 4 7 5 8 6 9 10 12 21 25 29 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 1.5573 2.7757 1.5988 1.5988 1.3594 1.3594 1.3792 1.0111 1.3571 1.0851 1.3792 1.0851 1.0111 2.4831 1.5115 1.5115 1.5116 1.1012 1.1037 1.1064 1.1064 1.1037 1.1012 1.1079 1.1005 1.1003 1.1003 1.1079 1.1002 1.108 1.1004 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 12 12 13 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 21 21 25 1 1 1 14 14 15 1 1 1 18 18 19 11 11 11 22 22 23 11 11 11 26 26 27 11 11 11 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 12 13 17 13 17 17 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 21 25 29 25 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 88.5822 117.2806 117.29 102.7793 102.7566 119.4543 128.0031 127.9957 103.946 111.4556 122.0475 126.1485 106.5238 122.8283 130.6445 106.5229 130.6443 122.8293 111.4557 122.0482 126.151 104.979 105.0338 104.9392 113.5657 113.5531 113.5648 110.819 115.0208 110.2353 106.3862 106.6735 107.2885 110.2324 115.0241 110.8183 107.2862 106.6746 106.3875 109.7305 111.7869 111.7495 107.5767 107.6017 108.2174 111.7652 109.7224 111.7536 107.6347 108.1553 107.6353 109.7335 111.7506 111.7878 107.5807 107.5733 108.2357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 1 12 11 8 -1 188.2623 -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 12 12 13 13 17 17 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 2 2 2 12 12 12 13 13 13 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 12 12 12 25 25 25 29 29 29 12 12 12 21 21 21 29 29 29 12 12 12 21 21 21 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 3 6 3 6 3 6 21 25 29 21 25 29 21 25 29 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 88.372 -88.4819 -167.9661 15.1799 -15.2651 167.8809 74.8958 -166.5507 -47.3015 -43.5443 75.0092 -165.7416 -166.6641 -48.1106 71.1386 -157.6193 -36.9186 84.5203 -62.5463 58.1544 179.5933 50.291 170.9916 -67.5694 -84.5808 36.8554 157.5597 -179.6441 -58.2079 62.4963 67.5064 -171.0574 -50.3532 -174.4115 -0.8003 3.0344 176.6456 174.4134 0.7721 -3.0328 -176.6741 -1.9509 178.6599 -175.2433 5.3675 0.0025 -179.318 179.3261 0.0055 1.9466 175.2704 -178.6669 -5.3431 179.9674 -60.7676 60.6947 65.7848 -174.9502 -53.4878 -65.9694 53.2957 174.758 60.6274 179.9459 -60.7423 174.7772 -65.9043 53.4075 -53.4744 65.8441 -174.8441 -180.0015 -60.7524 60.7351 65.9115 -174.8395 -53.352 -65.8431 53.4059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 303 A 289 A 289 500 303 59 58 985.0310383834 32 32 32 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 -0.0223914441 0.000000 1.557328 0.000000 2.623004 1.359396 0.000000 3.775838 2.263147 1.379226 0.000000 3.775812 2.263156 2.192889 1.357123 0.000000 2.622920 1.359394 2.141646 2.192886 1.379237 0.000000 2.878707 2.080645 1.011139 2.137743 3.170834 3.110774 0.000000 4.744010 3.288352 2.168458 1.085052 2.222037 3.261288 2.566950 0.000000 4.743972 3.288365 3.261287 2.222034 1.085051 2.168479 4.217303 2.770645 0.000000 2.878571 2.080648 3.110786 3.170853 2.137776 1.011138 4.041074 4.217328 2.567003 0.000000 5.243721 5.539613 5.935526 6.485606 6.487088 5.938019 6.004641 7.075394 7.078228 6.009665 0.000000 2.775679 3.148930 3.753238 4.544287 4.545082 3.754698 3.914681 5.333052 5.334479 3.917629 2.483118 0.000000 1.598838 2.695190 3.990368 4.921706 4.524839 3.163330 4.412836 5.972308 5.292883 2.882580 5.763183 3.496278 0.000000 2.240601 3.594631 4.825604 5.847305 5.515864 4.164472 5.109858 6.875994 6.292090 3.859501 5.564742 3.549586 1.101154 0.000000 2.294992 2.903066 4.261550 4.934996 4.261506 2.895931 4.871755 6.017294 4.854168 2.300172 5.656048 3.556837 1.103660 1.765306 0.000000 2.237005 3.159724 4.374386 5.273746 4.868885 3.557397 4.791500 6.302519 5.598051 3.275647 6.862458 4.556534 1.106433 1.770838 1.779903 0.000000 1.598826 2.695315 3.163876 4.525300 4.921891 3.990304 2.883511 5.293476 5.972430 4.412543 5.761635 3.495779 2.761613 2.979087 3.717718 3.094061 0.000000 2.236954 3.160297 3.559204 4.870389 5.274330 4.374320 3.278578 5.600001 6.302845 4.790617 6.860976 4.556101 3.093539 3.393956 4.118508 3.022658 1.106429 0.000000 2.295017 2.902988 2.895956 4.261654 4.935125 4.261531 2.300283 4.854361 6.017457 4.871769 5.654404 3.556819 3.717809 3.972611 4.563893 4.118743 1.103654 1.779869 0.000000 2.240586 3.594558 4.164482 5.515872 5.847285 4.825513 3.859563 6.292116 6.875980 5.109753 5.562238 3.548328 2.979478 2.775037 3.972525 3.395411 1.101160 1.770852 1.765320 0.000000 5.849469 6.024304 6.573384 6.920918 6.642085 6.102506 6.848937 7.565355 7.036668 5.970787 1.511526 3.223472 6.073361 5.915989 5.694756 7.171241 6.678680 7.737912 6.722966 6.537923 0.000000 6.938186 7.111390 7.602717 7.904089 7.645826 7.173764 7.842256 8.484423 7.986720 7.038950 2.154750 4.269936 7.150932 6.937581 6.764609 8.248648 7.702976 8.775817 7.702281 7.507117 1.107933 0.000000 5.793856 5.691875 6.174428 6.318621 5.954760 5.574538 6.560399 6.923507 6.230459 5.453846 2.174969 3.311606 6.074993 6.111552 5.581865 7.143065 6.783524 7.810068 6.798776 6.818697 1.100469 1.781832 0.000000 5.667361 6.019430 6.774009 7.198327 6.781503 6.057291 7.113420 7.959155 7.173045 5.766496 2.174368 3.310214 5.606970 5.345261 5.161970 6.682227 6.581546 7.592907 6.803526 6.363844 1.100289 1.781972 1.782901 0.000000 5.717354 6.357301 6.829611 7.585322 7.648195 6.939322 6.766923 8.210504 8.328784 6.974692 1.511458 3.224503 6.112774 5.654047 6.168101 7.179059 5.952989 7.030295 5.905276 5.479206 2.529029 2.832144 3.486517 2.765336 0.000000 5.560883 6.278793 6.631320 7.509457 7.748069 7.051156 6.411316 8.082603 8.530056 7.207525 2.174480 3.311041 6.139281 5.668327 6.381940 7.153479 5.504687 6.563569 5.341354 4.969564 3.486057 3.847397 4.327114 3.766222 1.100259 0.000000 6.820170 7.412722 7.838411 8.526618 8.586444 7.940742 7.765510 9.098533 9.212740 7.959620 2.154543 4.270657 7.186940 6.702127 7.192588 8.256285 7.042312 8.118473 6.953249 6.545179 2.832953 2.687152 3.847619 3.165524 1.107873 1.782276 0.000000 5.531223 6.355780 7.025513 7.844028 7.776205 6.905446 7.035117 8.579337 8.452398 6.807428 2.174305 3.312160 5.650988 5.053032 5.683895 6.691777 5.840212 6.866938 5.992736 5.264053 2.764775 3.163211 3.766953 2.544444 1.100218 1.781975 1.782249 0.000000 5.890405 5.909648 5.964969 6.373288 6.595966 6.335419 5.917436 6.745195 7.168998 6.604467 1.511588 3.222733 6.713495 6.661516 6.663058 7.779250 6.262463 7.356085 5.893651 6.203477 2.528956 2.833506 2.764458 3.485923 2.529069 2.765477 2.832489 3.486018 0.000000 6.974999 7.008239 7.048950 7.397882 7.602873 7.385082 6.989665 7.713611 8.110409 7.616825 2.154860 4.269384 7.735682 7.622575 7.647443 8.815184 7.322030 8.419674 6.942833 7.199374 2.833105 2.688889 3.163825 3.848146 2.832712 3.164941 2.687216 3.847513 1.107954 0.000000 5.740487 5.823031 5.731731 6.275312 6.705471 6.454741 5.501961 6.579414 7.395214 6.848468 2.174495 3.309914 6.741894 6.680008 6.865085 7.759974 5.840627 6.914162 5.329038 5.763376 3.486040 3.848198 3.766171 4.326430 2.764836 2.544575 3.163882 3.766140 1.100364 1.781810 0.000000 5.834656 5.568922 5.517515 5.709229 5.902358 5.829338 5.574062 6.010266 6.379845 6.144194 2.175056 3.310276 6.717767 6.839056 6.571422 7.755914 6.370947 7.428918 5.974182 6.496095 2.764906 3.165195 2.543504 3.766037 3.486548 3.767273 3.847514 4.327042 1.100494 1.781831 1.783189 0.000000 C9H19BIN2(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 0 273.82516999999996 AuxInfo=1/0/N:13,17,4,5,2,1,3,6;21,25,29,11,12/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:3.3,4.3,5.3;/rA:32nBC3NC3C3NHHHHCICHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1;s13;s13;s13;s1;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s29;s29;s29;/rC:-1.857,1.3995,.0007;-2.4715,-.0315,.0005;-2.7733,-.813,1.0712;-3.1885,-2.0682,.6785;-3.1903,-2.0672,-.6786;-2.776,-.8113,-1.0705;-2.601,-.5117,2.0209;-3.4551,-2.8474,1.385;-3.4588,-2.8453,-1.3856;-2.6065,-.5085,-2.0202;3.053,-.4414,.0001;.6656,.2415,-.0007;-1.8768,2.2057,-1.3798;-1.1032,2.9893,-1.3866;-1.7064,1.5921,-2.2812;-2.8488,2.7181,-1.5098;-1.875,2.2048,1.3818;-2.8464,2.718,1.5129;-1.7045,1.5905,2.2827;-1.1006,2.9876,1.3885;3.3161,-.9437,-1.4011;4.3707,-1.2717,-1.4889;2.6783,-1.8045,-1.6529;3.1478,-.1591,-2.1538;3.8199,.8143,.3458;3.538,1.2052,1.3349;4.9056,.595,.3686;3.6559,1.6096,-.3966;3.1498,-1.5187,1.0561;4.1936,-1.8839,1.1233;2.8647,-1.1422,2.0499;2.5103,-2.3822,.8184; 0.8927272 0.3143136 0.2774724 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= 300 299 299 299 300 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -786.028612058008 -786.028612058 1 0.7998 5.958333016544e+02 -3.731163586336e+03 1.364293025685e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145536606 LenY= 3145444356 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. 0.7998 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9656 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.72D-14 1.01D-09 XBig12= 3.97D+02 1.56D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.72D-14 1.01D-09 XBig12= 3.92D+01 1.10D+00. 96 vectors produced by pass 2 Test12= 2.72D-14 1.01D-09 XBig12= 1.63D+00 3.36D-01. 96 vectors produced by pass 3 Test12= 2.72D-14 1.01D-09 XBig12= 2.59D-02 3.21D-02. 96 vectors produced by pass 4 Test12= 2.72D-14 1.01D-09 XBig12= 3.62D-04 2.09D-03. 96 vectors produced by pass 5 Test12= 2.72D-14 1.01D-09 XBig12= 4.26D-06 2.64D-04. 96 vectors produced by pass 6 Test12= 2.72D-14 1.01D-09 XBig12= 3.52D-08 2.84D-05. 48 vectors produced by pass 7 Test12= 2.72D-14 1.01D-09 XBig12= 3.05D-10 1.64D-06. 9 vectors produced by pass 8 Test12= 2.72D-14 1.01D-09 XBig12= 2.40D-12 1.52D-07. 3 vectors produced by pass 9 Test12= 2.72D-14 1.01D-09 XBig12= 1.64D-14 1.46D-08. 1 vectors produced by pass 10 Test12= 2.72D-14 1.01D-09 XBig12= 1.40D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 733 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.298 -4.598 161.643 0.009 0.007 135.844 274.818 -8.177 172.340 0.037 0.001 162.601 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 B C N C C N H H H H C I C H H H C H H H C H H H C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.04336 -0.01179 0.03377 -0.00171 -0.00170 0.03379 -0.00177 -0.00032 -0.00032 -0.00177 0.22519 0.00028 -0.01484 0.00217 0.00091 0.00665 -0.01486 0.00665 0.00091 0.00217 -0.01714 0.00914 0.00160 0.00161 -0.01751 0.00157 0.00892 0.00156 -0.01701 0.00921 0.00161 0.00162 62.19963 -13.25452 10.91243 -1.91718 -1.90779 10.91914 -7.91190 -1.42890 -1.43151 -7.91530 253.16036 0.24909 -16.68162 9.69594 4.07952 29.73075 -16.70306 29.71007 4.06050 9.72093 -19.26642 40.84790 7.15494 7.19014 -19.68292 7.02365 39.85606 6.99233 -19.12532 41.16489 7.21844 7.24381 22.19437 -4.72954 3.89383 -0.68410 -0.68075 3.89622 -2.82316 -0.50987 -0.51080 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-0.002239 0.000947 -0.000074 0.000945 -0.002242 0.002352 -0.003960 -0.003123 0.000147 -0.005581 0.005045 0.003147 0.000333 0.007119 0.004235 0.001069 -0.003518 0.006237 -0.094442 -0.033840 -0.120730 -0.010296 -0.010329 -0.120799 0.012272 -0.000435 -0.000434 0.012278 -0.288285 0.034885 -0.002693 -0.000291 0.004396 0.000441 -0.002697 0.000447 0.004395 -0.000286 0.010022 0.002854 0.003436 0.008791 -0.005352 -0.000792 -0.004452 -0.005335 0.003041 -0.000511 0.006867 -0.003085 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 -0.074728 -0.069691 -0.119154 -0.010143 -0.010174 -0.119281 -0.000512 0.001055 0.001060 -0.000521 -0.230004 0.029363 -0.001253 0.001004 0.000316 -0.001812 -0.001251 -0.001806 0.000318 0.001008 -0.001770 -0.002691 0.000030 -0.000108 0.010040 0.002594 0.004586 0.004137 -0.002490 -0.003541 -0.000066 0.001625 -0.000182 -0.000104 -0.005324 -0.002081 0.002024 0.004182 0.002989 -0.001074 0.001081 -0.002949 0.000418 0.000005 0.000751 -0.001118 -0.000098 0.001212 -0.000751 -0.001209 0.000104 0.001123 -0.005696 -0.004006 0.001305 -0.001452 0.002781 0.002880 0.001684 -0.001098 0.002829 0.002316 -0.000232 -0.001421 0.000056 0.000121 -0.000227 0.000351 -0.000315 0.000659 0.004673 -0.002552 0.002554 -0.004706 -0.000066 -0.000008 -0.001082 -0.003857 -0.002716 -0.003863 0.001076 0.003865 0.002711 0.003857 0.006543 0.003497 0.006946 -0.000974 0.003326 0.006274 0.001534 -0.001718 -0.010148 -0.005067 -0.005190 -0.005340 6.0E-4 -4.0E-4 1.0 0.2864 0.9581 2.0E-4 0.9581 -0.2864 -7.0E-4 -0.0944 -0.089 0.1834 -16.17 -15.23 31.4 -5.77 -5.434 11.204 -5.394 -5.08 10.474 1 B 11 0.7352 0.6779 -3.0E-4 0.0011 -8.0E-4 1.0 -0.6779 0.7352 0.0013 -0.053 -0.0338 0.0868 -7.112 -4.541 11.653 -2.538 -1.62 4.158 -2.372 -1.515 3.887 2 C 13 0.2232 0.5593 0.7983 0.2749 0.7496 -0.6021 0.9352 -0.3539 -0.0136 -0.1224 -0.118 0.2404 -4.72 -4.552 9.271 -1.684 -1.624 3.308 -1.574 -1.518 3.093 3 N 14 0.1538 0.1141 0.9815 0.5041 0.8453 -0.1772 0.8499 -0.522 -0.0725 -0.0106 -0.0061 0.0166 -1.42 -0.812 2.232 -0.507 -0.29 0.796 -0.474 -0.271 0.745 4 C 13 -0.1516 -0.1155 0.9817 0.5044 0.845 0.1773 0.85 -0.5221 0.0698 -0.0106 -0.0061 0.0167 -1.423 -0.815 2.238 -0.508 -0.291 0.798 -0.475 -0.272 0.746 5 C 13 -0.2211 -0.5608 0.7979 0.2769 0.7484 0.6027 0.9351 -0.3542 0.0102 -0.1224 -0.1181 0.2405 -4.722 -4.553 9.275 -1.685 -1.625 3.309 -1.575 -1.519 3.094 6 N 14 0.2096 0.9499 -0.2318 0.965 -0.2392 -0.1076 0.1576 0.2012 0.9668 -0.0096 -0.0042 0.0137 -5.109 -2.217 7.327 -1.823 -0.791 2.614 -1.704 -0.74 2.444 7 H 1 0.3982 0.4223 0.8143 0.8723 -0.4489 -0.1938 0.2837 0.7875 -0.5472 -0.0023 -0.0015 0.0038 -1.219 -0.806 2.025 -0.435 -0.288 0.722 -0.407 -0.269 0.675 8 H 1 -0.3974 -0.423 0.8144 0.8722 -0.4499 0.1919 0.2852 0.7866 0.5477 -0.0023 -0.0015 0.0038 -1.221 -0.806 2.026 -0.436 -0.287 0.723 -0.407 -0.269 0.676 9 H 1 0.2106 0.9494 0.2328 0.9652 -0.2397 0.1045 -0.1551 -0.2027 0.9669 -0.0096 -0.0042 0.0137 -5.111 -2.219 7.33 -1.824 -0.792 2.616 -1.705 -0.74 2.445 10 H 1 -0.0892 -0.3081 0.9472 0.2621 0.9102 0.3208 0.9609 -0.2769 5.0E-4 -0.2883 -0.2881 0.5764 -38.688 -38.664 77.352 -13.805 -13.796 27.601 -12.905 -12.897 25.802 11 C 13 0.9531 -0.3027 -1.0E-4 0.3027 0.9531 0.0045 -0.0013 -0.0043 1.0 -0.0683 0.0334 0.0349 -7.345 3.595 3.75 -2.621 1.283 1.338 -2.45 1.199 1.251 12 I 127 -0.0536 0.3166 0.947 0.4153 0.8695 -0.2672 0.9081 -0.379 0.1781 -0.0031 -3.0E-4 0.0034 -0.416 -0.045 0.461 -0.148 -0.016 0.165 -0.139 -0.015 0.154 13 C 13 0.3614 0.4883 0.7943 0.9122 -0.3614 -0.1928 0.1929 0.7943 -0.5761 -0.0032 -0.0022 0.0054 -1.691 -1.191 2.882 -0.604 -0.425 1.028 -0.564 -0.397 0.961 14 H 1 -0.2321 0.9178 0.3221 0.9723 0.2099 0.1024 -0.0264 -0.337 0.9411 -0.0033 -0.0021 0.0054 -1.746 -1.12 2.866 -0.623 -0.4 1.023 -0.582 -0.374 0.956 15 H 1 0.2627 0.7104 0.653 0.9143 0.033 -0.4037 -0.3084 0.7031 -0.6408 -0.0033 -0.002 0.0053 -1.747 -1.061 2.808 -0.623 -0.378 1.002 -0.583 -0.354 0.937 16 H 1 0.0542 -0.3147 0.9476 0.414 0.8707 0.2655 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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) 0 2-A -786.0286121 0.79979 0. 0.750446 2.533E-9 1.312E-6 0.2729055 0.290351 -785.738261 -785.7373168 -785.8053545 0.6430535,0.0637385,-0.706792,0.8386901,-8.6844092,0.9492057 C01 [X(C9H19B1I1N2)] 1.2568117 0.0660441 -1.8502908 -1.2165754 0.0999364 0.7620937 0.0099 0.599038 -0.0542956 1.6400678 -0.1418363 0.3998401 0.717219 0.0050701 -0.5323323 0.2884517 0.1931514 -0.0306313 -3.2965647 0.2426472 1.0230925 -0.4703308 -0.0841874 0.2056266 -1.4218999 -0.3745168 0.584471 0.3836411 -0.2233929 -0.4961919 -0.0716728 -0.0025606 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273.82516999999996 AuxInfo=1/0/N:13,17,4,5,2,1,3,6;21,25,29,11,12/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:3.3,4.3,5.3;/rA:32nBC3NC3C3NHHHHCICHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1;s13;s13;s13;s1;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s29;s29;s29;/rC:2.4723,-.3835,.9747;2.816,-.2621,-.5393;3.0757,.8667,-1.2508;3.2177,.5942,-2.5954;3.0866,-.7496,-2.7328;2.8688,-1.2538,-1.4676;3.0544,1.7847,-.8273;3.4075,1.3651,-3.335;3.1399,-1.3783,-3.6155;2.6643,-2.2167,-1.2363;-2.6649,.2134,.109;-.2054,-.0529,.3226;2.5016,-1.847,1.6178;1.8848,-1.8864,2.5292;2.1359,-2.6537,.9593;3.5324,-2.1115,1.9205;2.7703,.8871,1.8982;3.8263,.8811,2.2283;2.5811,1.8648,1.4224;2.1539,.8612,2.8104;-3.1502,-1.094,-.4741;-4.2501,-1.0606,-.6031;-2.7056,-1.2909,-1.4614;-2.918,-1.9449,.1836;-3.1555,.4666,1.516;-2.7123,1.3778,1.9448;-4.2554,.5991,1.5102;-2.9247,-.375,2.186;-2.8501,1.3936,-.8172;-3.931,1.5841,-.9688;-2.4059,2.3109,-.4025;-2.403,1.2109,-1.806; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C9H19BIN2)] 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 0 273.82516999999996 AuxInfo=1/0/N:13,17,4,5,2,1,3,6;21,25,29,11,12/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:3.3,4.3,5.3;/rA:32nBC3NC3C3NHHHHCICHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1;s13;s13;s13;s1;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s29;s29;s29;/rC:2.4723,-.3835,.9747;2.816,-.2621,-.5393;3.0757,.8667,-1.2508;3.2177,.5942,-2.5954;3.0866,-.7496,-2.7328;2.8688,-1.2538,-1.4676;3.0544,1.7847,-.8273;3.4075,1.3651,-3.335;3.1399,-1.3783,-3.6155;2.6643,-2.2167,-1.2363;-2.6649,.2134,.109;-.2054,-.0529,.3226;2.5016,-1.847,1.6178;1.8848,-1.8864,2.5292;2.1359,-2.6537,.9593;3.5324,-2.1115,1.9205;2.7703,.8871,1.8982;3.8263,.881,2.2283;2.5811,1.8648,1.4224;2.1539,.8612,2.8104;-3.1502,-1.094,-.4741;-4.2501,-1.0606,-.6031;-2.7056,-1.2909,-1.4614;-2.918,-1.9449,.1836;-3.1555,.4666,1.516;-2.7123,1.3778,1.9448;-4.2554,.5991,1.5102;-2.9247,-.375,2.186;-2.8501,1.3936,-.8172;-3.931,1.5841,-.9688;-2.4059,2.3109,-.4025;-2.403,1.2109,-1.806; chk=82_tBuI_TS.chk Mem=24000MB 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 11 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "82_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 776 A 688 A 688 1044 776 59 58 985.0310383834 32 32 32 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 -0.0223914441 0.000000 1.557328 0.000000 2.623004 1.359396 0.000000 3.775838 2.263147 1.379226 0.000000 3.775812 2.263156 2.192889 1.357123 0.000000 2.622920 1.359394 2.141646 2.192886 1.379237 0.000000 2.878707 2.080645 1.011139 2.137743 3.170834 3.110774 0.000000 4.744010 3.288352 2.168458 1.085052 2.222037 3.261288 2.566950 0.000000 4.743972 3.288365 3.261287 2.222034 1.085051 2.168479 4.217303 2.770645 0.000000 2.878571 2.080648 3.110786 3.170853 2.137776 1.011138 4.041074 4.217328 2.567003 0.000000 5.243721 5.539613 5.935526 6.485606 6.487088 5.938019 6.004641 7.075394 7.078228 6.009665 0.000000 2.775679 3.148930 3.753238 4.544287 4.545082 3.754698 3.914681 5.333052 5.334479 3.917629 2.483118 0.000000 1.598838 2.695190 3.990368 4.921706 4.524839 3.163330 4.412836 5.972308 5.292883 2.882580 5.763183 3.496278 0.000000 2.240601 3.594631 4.825604 5.847305 5.515864 4.164472 5.109858 6.875994 6.292090 3.859501 5.564742 3.549586 1.101154 0.000000 2.294992 2.903066 4.261550 4.934996 4.261506 2.895931 4.871755 6.017294 4.854168 2.300172 5.656048 3.556837 1.103660 1.765306 0.000000 2.237005 3.159724 4.374386 5.273746 4.868885 3.557397 4.791500 6.302519 5.598051 3.275647 6.862458 4.556534 1.106433 1.770838 1.779903 0.000000 1.598826 2.695315 3.163876 4.525300 4.921891 3.990304 2.883511 5.293476 5.972430 4.412543 5.761635 3.495779 2.761613 2.979087 3.717718 3.094061 0.000000 2.236954 3.160297 3.559204 4.870389 5.274330 4.374320 3.278578 5.600001 6.302845 4.790617 6.860976 4.556101 3.093539 3.393956 4.118508 3.022658 1.106429 0.000000 2.295017 2.902988 2.895956 4.261654 4.935125 4.261531 2.300283 4.854361 6.017457 4.871769 5.654404 3.556819 3.717809 3.972611 4.563893 4.118743 1.103654 1.779869 0.000000 2.240586 3.594558 4.164482 5.515872 5.847285 4.825513 3.859563 6.292116 6.875980 5.109753 5.562238 3.548328 2.979478 2.775037 3.972525 3.395411 1.101160 1.770852 1.765320 0.000000 5.849469 6.024304 6.573384 6.920918 6.642085 6.102506 6.848937 7.565355 7.036668 5.970787 1.511526 3.223472 6.073361 5.915989 5.694756 7.171241 6.678680 7.737912 6.722966 6.537923 0.000000 6.938186 7.111390 7.602717 7.904089 7.645826 7.173764 7.842256 8.484423 7.986720 7.038950 2.154750 4.269936 7.150932 6.937581 6.764609 8.248648 7.702976 8.775817 7.702281 7.507117 1.107933 0.000000 5.793856 5.691875 6.174428 6.318621 5.954760 5.574538 6.560399 6.923507 6.230459 5.453846 2.174969 3.311606 6.074993 6.111552 5.581865 7.143065 6.783524 7.810068 6.798776 6.818697 1.100469 1.781832 0.000000 5.667361 6.019430 6.774009 7.198327 6.781503 6.057291 7.113420 7.959155 7.173045 5.766496 2.174368 3.310214 5.606970 5.345261 5.161970 6.682227 6.581546 7.592907 6.803526 6.363844 1.100289 1.781972 1.782901 0.000000 5.717354 6.357301 6.829611 7.585322 7.648195 6.939322 6.766923 8.210504 8.328784 6.974692 1.511458 3.224503 6.112774 5.654047 6.168101 7.179059 5.952989 7.030295 5.905276 5.479206 2.529029 2.832144 3.486517 2.765336 0.000000 5.560883 6.278793 6.631320 7.509457 7.748069 7.051156 6.411316 8.082603 8.530056 7.207525 2.174480 3.311041 6.139281 5.668327 6.381940 7.153479 5.504687 6.563569 5.341354 4.969564 3.486057 3.847397 4.327114 3.766222 1.100259 0.000000 6.820170 7.412722 7.838411 8.526618 8.586444 7.940742 7.765510 9.098533 9.212740 7.959620 2.154543 4.270657 7.186940 6.702127 7.192588 8.256285 7.042312 8.118473 6.953249 6.545179 2.832953 2.687152 3.847619 3.165524 1.107873 1.782276 0.000000 5.531223 6.355780 7.025513 7.844028 7.776205 6.905446 7.035117 8.579337 8.452398 6.807428 2.174305 3.312160 5.650988 5.053032 5.683895 6.691777 5.840212 6.866938 5.992736 5.264053 2.764775 3.163211 3.766953 2.544444 1.100218 1.781975 1.782249 0.000000 5.890405 5.909648 5.964969 6.373288 6.595966 6.335419 5.917436 6.745195 7.168998 6.604467 1.511588 3.222733 6.713495 6.661516 6.663058 7.779250 6.262463 7.356085 5.893651 6.203477 2.528956 2.833506 2.764458 3.485923 2.529069 2.765477 2.832489 3.486018 0.000000 6.974999 7.008239 7.048950 7.397882 7.602873 7.385082 6.989665 7.713611 8.110409 7.616825 2.154860 4.269384 7.735682 7.622575 7.647443 8.815184 7.322030 8.419674 6.942833 7.199374 2.833105 2.688889 3.163825 3.848146 2.832712 3.164941 2.687216 3.847513 1.107954 0.000000 5.740487 5.823031 5.731731 6.275312 6.705471 6.454741 5.501961 6.579414 7.395214 6.848468 2.174495 3.309914 6.741894 6.680008 6.865085 7.759974 5.840627 6.914162 5.329038 5.763376 3.486040 3.848198 3.766171 4.326430 2.764836 2.544575 3.163882 3.766140 1.100364 1.781810 0.000000 5.834656 5.568922 5.517515 5.709229 5.902358 5.829338 5.574062 6.010266 6.379845 6.144194 2.175056 3.310276 6.717767 6.839056 6.571422 7.755914 6.370947 7.428918 5.974182 6.496095 2.764906 3.165195 2.543504 3.766037 3.486548 3.767273 3.847514 4.327042 1.100494 1.781831 1.783189 0.000000 C9H19BIN2(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 0 273.82516999999996 AuxInfo=1/0/N:13,17,4,5,2,1,3,6;21,25,29,11,12/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:3.3,4.3,5.3;/rA:32nBC3NC3C3NHHHHCICHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1;s13;s13;s13;s1;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s29;s29;s29;/rC:-1.857,1.3995,.0007;-2.4715,-.0315,.0005;-2.7733,-.813,1.0712;-3.1885,-2.0682,.6785;-3.1903,-2.0672,-.6786;-2.776,-.8113,-1.0705;-2.601,-.5117,2.0209;-3.4551,-2.8474,1.385;-3.4588,-2.8453,-1.3856;-2.6065,-.5085,-2.0202;3.053,-.4414,.0001;.6656,.2415,-.0007;-1.8768,2.2057,-1.3798;-1.1032,2.9893,-1.3866;-1.7064,1.5921,-2.2812;-2.8488,2.7181,-1.5098;-1.875,2.2048,1.3818;-2.8464,2.718,1.5129;-1.7045,1.5905,2.2827;-1.1006,2.9876,1.3885;3.3161,-.9437,-1.4011;4.3707,-1.2717,-1.4889;2.6783,-1.8045,-1.6529;3.1478,-.1591,-2.1538;3.8199,.8143,.3458;3.538,1.2052,1.3349;4.9056,.595,.3686;3.6559,1.6096,-.3966;3.1498,-1.5187,1.0561;4.1936,-1.8839,1.1233;2.8647,-1.1422,2.0499;2.5103,-2.3822,.8184; 0.8927272 0.3143136 0.2774724 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= 764 764 764 764 764 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -786.312076497231 -786.373962963048 -0.061886465817 -786.566532013695 -0.192569050647 -786.567099820005 -0.000567806310 -786.567156384367 -0.000056564363 -786.567166556285 -0.000010171917 -786.567167310190 -0.000000753905 -786.567167532500 -0.000000222310 -786.567167569899 -0.000000037399 -786.567167579215 -0.000000009316 -786.567167581850 -0.000000002635 -786.567167582425 -0.000000000574 -786.567167582513 -0.000000000089 -786.567167582532 -0.000000000018 -786.567167582532 -0.000000000000 -786.567167583 15 0.8006 5.993411698466e+02 -3.735608314276e+03 1.364691329908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144506836 LenY= 3143903884 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. 0.8006 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 B C N C C N H H H H C I C H H H C H H H C H H H C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.01232 -0.01193 0.01500 -0.00237 -0.00236 0.01502 -0.00174 -0.00034 -0.00034 -0.00174 0.14010 0.00098 -0.01048 0.00229 0.00101 0.00722 -0.01049 0.00722 0.00100 0.00229 -0.01138 0.00975 0.00166 0.00166 -0.01171 0.00162 0.00950 0.00161 -0.01125 0.00984 0.00167 0.00169 17.67653 -13.41395 4.84624 -2.65914 -2.65615 4.85146 -7.75873 -1.52236 -1.52436 -7.76323 157.49564 0.88521 -11.77874 10.22096 4.49968 32.28916 -11.79471 32.26452 4.47995 10.25058 -12.79074 43.59975 7.43204 7.43153 -13.16073 7.25889 42.45273 7.20886 -12.64556 43.97237 7.46478 7.53193 6.30743 -4.78643 1.72926 -0.94885 -0.94778 1.73112 -2.76851 -0.54322 -0.54393 -2.77011 56.19836 0.31586 -4.20295 3.64709 1.60560 11.52158 -4.20865 11.51278 1.59856 3.65766 -4.56405 15.55748 2.65194 2.65175 -4.69608 2.59015 15.14819 2.57230 -4.51225 15.69043 2.66362 2.68758 5.89626 -4.47441 1.61653 -0.88699 -0.88600 1.61827 -2.58804 -0.50781 -0.50847 -2.58953 52.53489 0.29527 -3.92896 3.40934 1.50093 10.77051 -3.93429 10.76229 1.49435 3.41923 -4.26653 14.54331 2.47906 2.47889 -4.38995 2.42131 14.16071 2.40462 -4.21810 14.66760 2.48998 2.51238 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 0.166576 0.013201 0.200921 0.010609 0.010639 0.200977 -0.003111 -0.001057 -0.001052 -0.003129 0.535731 -0.063290 0.002885 -0.002166 -0.002150 -0.001492 0.002889 -0.001497 -0.002146 -0.002161 -0.006615 0.000101 -0.003604 -0.003193 0.000592 -0.002460 0.003885 -0.001870 -0.008016 -0.000709 -0.003316 -0.003144 -0.068110 0.023156 -0.076449 0.000001 0.000003 -0.076418 -0.008209 0.001455 0.001449 -0.008198 -0.232989 0.025703 0.000078 0.002495 -0.002371 0.000975 0.000078 0.000973 -0.002374 0.002486 -0.004364 -0.002998 0.000257 -0.005567 0.005379 0.003135 0.000404 0.007146 0.004678 0.001110 -0.003621 0.006273 -0.098466 -0.036356 -0.124472 -0.010611 -0.010642 -0.124560 0.011319 -0.000399 -0.000397 0.011327 -0.302742 0.037587 -0.002962 -0.000328 0.004520 0.000517 -0.002967 0.000524 0.004520 -0.000325 0.010980 0.002897 0.003347 0.008760 -0.005971 -0.000675 -0.004289 -0.005276 0.003338 -0.000402 0.006937 -0.003129 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 -0.077595 -0.073620 -0.122577 -0.010675 -0.010704 -0.122728 -0.000752 0.000906 0.000910 -0.000761 -0.241483 0.031953 -0.001651 0.000994 0.000368 -0.001850 -0.001649 -0.001844 0.000370 0.000997 -0.002055 -0.002565 0.000086 -0.000024 0.011298 0.002442 0.004558 0.004016 -0.002973 -0.003388 0.000041 0.001740 -0.000189 -0.000112 -0.005269 -0.002297 0.002239 0.004092 0.002769 -0.001123 0.001129 -0.002735 0.000444 0.000006 0.001106 -0.001234 -0.000074 0.001250 -0.001106 -0.001247 0.000081 0.001240 -0.006580 -0.003911 0.001470 -0.001347 0.003134 0.002885 0.001650 -0.001193 0.003368 0.002253 -0.000295 -0.001537 0.000059 0.000129 -0.000420 0.000489 -0.000452 0.000866 0.004356 -0.002526 0.002528 -0.004387 -0.000050 -0.000001 -0.001252 -0.003857 -0.002682 -0.003670 0.001246 0.003672 0.002678 0.003857 0.007245 0.003425 0.006905 -0.001103 0.003649 0.006287 0.001507 -0.001789 -0.011196 -0.004967 -0.005076 -0.005218 6.0E-4 -5.0E-4 1.0 0.288 0.9576 3.0E-4 0.9576 -0.288 -7.0E-4 -0.0985 -0.0914 0.1899 -16.859 -15.657 32.516 -6.016 -5.587 11.602 -5.624 -5.223 10.846 1 B 11 0.7306 0.6828 -3.0E-4 0.0011 -8.0E-4 1.0 -0.6828 0.7306 0.0013 -0.0556 -0.0364 0.092 -7.462 -4.879 12.341 -2.663 -1.741 4.404 -2.489 -1.627 4.117 2 C 13 0.2119 0.5301 0.821 0.2838 0.7705 -0.5708 0.9352 -0.354 -0.0129 -0.1261 -0.1213 0.2474 -4.864 -4.678 9.541 -1.735 -1.669 3.405 -1.622 -1.56 3.183 3 N 14 0.1606 0.113 0.9805 0.5039 0.8448 -0.1799 0.8487 -0.5229 -0.0787 -0.0109 -0.0065 0.0174 -1.467 -0.868 2.335 -0.523 -0.31 0.833 -0.489 -0.29 0.779 4 C 13 -0.1584 -0.1143 0.9807 0.5044 0.8445 0.1799 0.8488 -0.5231 0.0761 -0.011 -0.0065 0.0174 -1.47 -0.87 2.34 -0.524 -0.311 0.835 -0.49 -0.29 0.78 5 C 13 -0.2097 -0.5316 0.8206 0.2857 0.7694 0.5714 0.9351 -0.3543 0.0095 -0.1262 -0.1213 0.2475 -4.866 -4.68 9.546 -1.736 -1.67 3.406 -1.623 -1.561 3.184 6 N 14 0.2132 0.95 -0.228 0.9637 -0.2428 -0.1107 0.1605 0.1961 0.9674 -0.0094 -0.0032 0.0127 -5.027 -1.728 6.756 -1.794 -0.617 2.411 -1.677 -0.576 2.253 7 H 1 0.3942 0.4425 0.8055 0.8737 -0.4522 -0.1792 0.285 0.7744 -0.5648 -0.0023 -0.0013 0.0036 -1.246 -0.691 1.937 -0.445 -0.247 0.691 -0.416 -0.231 0.646 8 H 1 -0.3933 -0.4431 0.8056 0.8737 -0.4531 0.1773 0.2865 0.7735 0.5653 -0.0023 -0.0013 0.0036 -1.248 -0.691 1.939 -0.445 -0.246 0.692 -0.416 -0.23 0.647 9 H 1 0.2141 0.9496 0.229 0.9639 -0.2433 0.1077 -0.158 -0.1976 0.9675 -0.0094 -0.0032 0.0127 -5.03 -1.73 6.76 -1.795 -0.617 2.412 -1.678 -0.577 2.255 10 H 1 -0.0912 -0.315 0.9447 0.2613 0.9078 0.328 0.9609 -0.2768 5.0E-4 -0.3028 -0.3025 0.6053 -40.629 -40.596 81.225 -14.497 -14.486 28.983 -13.552 -13.541 27.094 11 C 13 0.9519 -0.3064 -1.0E-4 0.3064 0.9519 -7.0E-4 2.0E-4 6.0E-4 1.0 -0.0736 0.036 0.0376 -7.909 3.868 4.04 -2.822 1.38 1.442 -2.638 1.29 1.348 12 I 127 -0.089 0.2954 0.9512 0.4807 0.8492 -0.2188 0.8724 -0.4378 0.2176 -0.0035 -5.0E-4 0.004 -0.464 -0.072 0.535 -0.165 -0.026 0.191 -0.155 -0.024 0.179 13 C 13 0.472 0.4331 0.7679 0.8597 -0.4191 -0.2921 0.1954 0.798 -0.5701 -0.0033 -0.0022 0.0055 -1.74 -1.191 2.931 -0.621 -0.425 1.046 -0.581 -0.397 0.978 14 H 1 -0.256 0.9161 0.3087 0.9664 0.2342 0.1062 -0.025 -0.3255 0.9452 -0.0034 -0.0021 0.0054 -1.802 -1.104 2.906 -0.643 -0.394 1.037 -0.601 -0.368 0.969 15 H 1 0.3563 0.7122 0.6049 0.8796 -0.0372 -0.4743 -0.3153 0.701 -0.6397 -0.0031 -0.0021 0.0052 -1.637 -1.114 2.751 -0.584 -0.398 0.982 -0.546 -0.372 0.918 16 H 1 0.0896 -0.2937 0.9517 0.4798 0.8501 0.2172 0.8728 -0.4372 -0.2171 -0.0035 -5.0E-4 0.004 -0.464 -0.072 0.535 -0.165 -0.026 0.191 -0.155 -0.024 0.179 17 C 13 0.3566 0.7123 -0.6046 0.8798 -0.0383 0.4738 -0.3143 0.7008 0.6403 -0.0031 -0.0021 0.0052 -1.636 -1.114 2.751 -0.584 -0.398 0.981 -0.546 -0.372 0.918 18 H 1 -0.2549 0.9165 -0.3081 0.9666 0.233 -0.1066 0.0259 0.325 0.9454 -0.0034 -0.0021 0.0054 -1.802 -1.102 2.904 -0.643 -0.393 1.036 -0.601 -0.368 0.969 19 H 1 -0.4717 -0.4334 0.7679 0.8596 -0.4199 0.2911 0.1963 0.7974 0.5706 -0.0033 -0.0022 0.0055 -1.741 -1.189 2.93 -0.621 -0.424 1.046 -0.581 -0.397 0.977 20 H 1 0.9147 -0.1715 0.366 0.2799 0.9219 -0.2677 -0.2915 0.3473 0.8913 -0.0089 -0.0071 0.016 -1.189 -0.952 2.141 -0.424 -0.34 0.764 -0.397 -0.317 0.714 21 C 13 0.2628 0.9237 -0.2789 0.8019 -0.0484 0.5955 -0.5366 0.3801 0.7534 -0.0048 -0.0026 0.0074 -2.541 -1.413 3.954 -0.907 -0.504 1.411 -0.848 -0.471 1.319 22 H 1 0.4013 0.6937 -0.5981 0.911 -0.3702 0.1818 0.0953 0.6179 0.7805 -0.0056 -0.0033 0.009 -3.013 -1.785 4.798 -1.075 -0.637 1.712 -1.005 -0.595 1.6 23 H 1 0.0541 0.9952 0.0812 0.9925 -0.0625 0.1049 -0.1095 -0.0749 0.9912 -0.0057 -0.0033 0.009 -3.019 -1.779 4.798 -1.077 -0.635 1.712 -1.007 -0.593 1.6 24 H 1 0.7852 -0.6133 -0.0857 -0.0685 -0.2235 0.9723 0.6155 0.7575 0.2175 -0.0086 -0.007 0.0156 -1.151 -0.943 2.094 -0.411 -0.337 0.747 -0.384 -0.315 0.699 25 C 13 -0.3618 -0.473 0.8034 0.8802 -0.4573 0.1271 0.3073 0.7531 0.5818 -0.0057 -0.0033 0.009 -3.028 -1.767 4.795 -1.081 -0.631 1.711 -1.01 -0.589 1.6 26 H 1 -0.0671 -0.2248 0.9721 -0.5879 0.7961 0.1436 0.8061 0.5619 0.1856 -0.0048 -0.0027 0.0074 -2.535 -1.435 3.97 -0.905 -0.512 1.417 -0.846 -0.479 1.324 27 H 1 0.24 0.06 0.9689 0.9026 -0.3812 -0.2 0.3574 0.9225 -0.1457 -0.0057 -0.0033 0.009 -3.032 -1.762 4.794 -1.082 -0.629 1.711 -1.011 -0.588 1.599 28 H 1 0.9573 -0.0276 -0.2877 0.2239 0.7002 0.6779 -0.1828 0.7134 -0.6765 -0.0089 -0.0071 0.0161 -1.2 -0.954 2.154 -0.428 -0.341 0.769 -0.4 -0.318 0.719 29 C 13 0.1986 0.6966 0.6894 0.8723 0.1951 -0.4483 -0.4468 0.6904 -0.5689 -0.0048 -0.0026 0.0074 -2.546 -1.4 3.946 -0.908 -0.5 1.408 -0.849 -0.467 1.316 30 H 1 0.0309 0.9269 0.374 0.9992 -0.0374 0.0102 -0.0235 -0.3734 0.9274 -0.0057 -0.0033 0.009 -3.024 -1.772 4.796 -1.079 -0.632 1.711 -1.009 -0.591 1.6 31 H 1 PT8862.100S 2024-09-21T20:47:05.000 -14.50982 -14.50981 -10.36052 -10.34876 -10.34799 -10.30258 -10.26320 -10.26276 -10.26136 -10.23674 -10.23673 -6.90032 -6.81319 -4.91817 -4.90931 -4.90923 -1.95238 -1.95003 -1.94997 -1.94230 -1.94230 -1.16094 -1.02908 -0.89747 -0.89020 -0.78738 -0.77325 -0.77195 -0.77100 -0.75366 -0.73138 -0.72247 -0.68001 -0.61489 -0.60010 -0.56942 -0.55757 -0.55493 -0.54723 -0.52489 -0.51264 -0.51219 -0.48152 -0.47300 -0.45890 -0.45785 -0.44877 -0.44178 -0.43436 -0.42963 -0.40817 -0.40805 -0.39689 -0.37528 -0.36889 -0.32674 -0.29337 -0.29290 -0.18969 0.03180 0.07461 0.08710 0.11400 0.11566 0.13183 0.13535 0.14662 0.14819 0.16094 0.17206 0.17496 0.17596 0.18013 0.18134 0.19040 0.19238 0.19498 0.21226 0.22170 0.22249 0.22633 0.23211 0.23475 0.23711 0.24094 0.24597 0.25176 0.25615 0.26014 0.26661 0.27189 0.27398 0.27590 0.28418 0.29237 0.29598 0.30747 0.31293 0.31544 0.32120 0.34260 0.34500 0.34872 0.35880 0.37194 0.37544 0.37866 0.38623 0.38833 0.39615 0.40107 0.42216 0.42585 0.43274 0.43713 0.44091 0.44172 0.45232 0.45956 0.46144 0.46506 0.47159 0.47480 0.48168 0.48386 0.48741 0.49998 0.50115 0.50379 0.51152 0.52226 0.52654 0.53150 0.53298 0.53998 0.54290 0.54501 0.54895 0.55305 0.55499 0.55880 0.56519 0.56833 0.57238 0.57453 0.58465 0.58828 0.59487 0.60254 0.61052 0.61246 0.61706 0.62371 0.62801 0.63756 0.65404 0.67556 0.68144 0.69319 0.70813 0.72069 0.72323 0.72532 0.73328 0.75184 0.75583 0.76272 0.77550 0.78029 0.78193 0.79604 0.80310 0.80687 0.81691 0.83429 0.83879 0.86441 0.87224 0.87456 0.87814 0.90569 0.91068 0.91801 0.92510 0.94816 0.95380 0.96266 0.96807 0.97264 0.99377 0.99434 1.00149 1.00523 1.00556 1.00699 1.01480 1.01700 1.02104 1.02754 1.03587 1.03683 1.04756 1.05096 1.05372 1.06221 1.06990 1.07676 1.08310 1.09030 1.09932 1.10300 1.10784 1.11297 1.12106 1.12953 1.13704 1.15111 1.15352 1.16361 1.17061 1.17629 1.19738 1.20426 1.20857 1.21881 1.23438 1.24558 1.24721 1.25355 1.25694 1.26846 1.26997 1.27615 1.28353 1.28768 1.29339 1.29741 1.30239 1.31814 1.32749 1.33200 1.34609 1.34988 1.35737 1.36580 1.37209 1.37781 1.38442 1.38988 1.39479 1.39539 1.41550 1.41751 1.43796 1.44389 1.46063 1.46878 1.47721 1.48596 1.49165 1.49391 1.49932 1.50435 1.52372 1.52531 1.52644 1.53977 1.54574 1.55634 1.55864 1.56171 1.57004 1.57631 1.57994 1.58420 1.58607 1.59433 1.60028 1.60444 1.61049 1.61193 1.61924 1.62734 1.63437 1.65402 1.65648 1.67943 1.68240 1.68357 1.71974 1.72447 1.73090 1.73377 1.74353 1.74891 1.76103 1.77672 1.78995 1.80048 1.80284 1.81160 1.81962 1.84109 1.84292 1.85428 1.86447 1.90212 1.91054 1.92500 1.93270 1.95185 1.96121 1.97307 1.98942 2.03150 2.03848 2.04430 2.05531 2.05782 2.06533 2.06588 2.08512 2.11338 2.12958 2.13303 2.19029 2.20392 2.21637 2.21677 2.25608 2.28258 2.30559 2.31162 2.31237 2.31974 2.32256 2.35359 2.36246 2.39820 2.40358 2.41772 2.45866 2.48228 2.49195 2.49576 2.49826 2.50145 2.51770 2.56024 2.59376 2.59650 2.60419 2.60680 2.65047 2.65246 2.65676 2.67475 2.68617 2.69486 2.71564 2.72040 2.73107 2.73180 2.74525 2.75321 2.77596 2.77837 2.78091 2.79505 2.81574 2.81642 2.82565 2.87460 2.87730 2.87972 2.88259 2.88792 2.89350 2.91822 2.92005 2.92072 2.92610 2.93900 2.94729 2.96403 2.97783 2.97997 2.98823 2.99953 3.00350 3.00585 3.02475 3.02846 3.03995 3.05742 3.05818 3.06472 3.07573 3.08238 3.08380 3.08670 3.08822 3.09959 3.10051 3.11839 3.12526 3.13220 3.15107 3.15827 3.16914 3.17775 3.18926 3.19199 3.20015 3.20508 3.20782 3.21119 3.22098 3.22631 3.23265 3.25127 3.25949 3.26000 3.26720 3.27097 3.28069 3.29907 3.30117 3.30487 3.31565 3.31831 3.33910 3.34245 3.35744 3.36194 3.36471 3.37011 3.37520 3.38863 3.39301 3.40521 3.40912 3.41301 3.41842 3.43739 3.43924 3.44297 3.44727 3.45847 3.46547 3.47450 3.50338 3.50503 3.52358 3.52670 3.52965 3.53741 3.55134 3.55583 3.56017 3.56541 3.57006 3.58499 3.58647 3.59484 3.61578 3.63023 3.63156 3.64599 3.64629 3.65190 3.65295 3.66438 3.66721 3.67227 3.67264 3.69323 3.70277 3.73034 3.73772 3.73818 3.75151 3.75591 3.78096 3.79446 3.79546 3.80129 3.80622 3.81163 3.82095 3.82117 3.83586 3.84030 3.85829 3.86210 3.87154 3.87778 3.88299 3.90916 3.93831 3.93916 3.95089 3.95557 3.96095 3.96925 3.97455 3.99266 3.99933 4.01450 4.01842 4.02938 4.03435 4.06431 4.07061 4.07181 4.08374 4.10368 4.11091 4.11115 4.12112 4.13764 4.14170 4.15577 4.15747 4.16524 4.17966 4.18425 4.20297 4.21727 4.21803 4.22560 4.22643 4.23033 4.24421 4.25265 4.25295 4.26438 4.27417 4.28406 4.28572 4.28892 4.28990 4.29910 4.30564 4.31833 4.33246 4.33288 4.34523 4.35574 4.36929 4.39531 4.40191 4.41122 4.41647 4.42766 4.44126 4.46381 4.46907 4.47018 4.47081 4.47160 4.47961 4.48038 4.52696 4.54910 4.58150 4.63304 4.65830 4.66039 4.67531 4.69123 4.69802 4.72016 4.72168 4.72340 4.72354 4.74616 4.74701 4.75127 4.76562 4.77512 4.79184 4.79398 4.79578 4.80235 4.83390 4.83873 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-BERON211 GRUFOR 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-786.5671676 S2=0.800649 S2-1=0. 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