Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 70 71 350 (5D, 7F) def2SVP 105 105 C1[X(C14H20BIN)] C1[X(C14H20BIN)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 319.87196999999986 0 2 AuxInfo=1/0/N:15,3,13,14,2,4,36,34,1,5,19,6;22,26,30,12;11/E:(3,4)(5,6)(7,8)(9,10);(1,2,3);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;4.3;/rA:37nC3C3C3C3C3NHHHHI0C3C3C3CHHHBHHCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s15;s1;s12;s22;s22;s22;s12;s26;s26;s26;s12;s30;s30;s30;s14s19;s34;s13s19;s36;/rC:2.4517,-1.1221,-1.1717;2.9204,-2.4218,-1.2008;3.1584,-3.0932,-.0003;2.923,-2.4207,1.2002;2.4542,-1.1211,1.171;2.2157,-.4882,-.0004;3.5233,-4.1217,-.0002;3.0959,-2.9018,-2.1639;3.1005,-2.8999,2.1633;2.2464,-.5242,2.0601;-.958,.094,.0012;-3.3677,-.734,-.0003;1.4322,2.8653,1.2453;1.4306,2.8645,-1.247;.9436,3.5658,-.0007;1.5202,3.4768,2.1601;1.5173,3.4756,-2.1622;-.1661,3.5118,0;1.6005,.9194,-.0004;1.1982,4.637,-.0012;2.2421,-.526,-2.0609;-4.1879,.5258,-.1202;-3.9679,1.0698,-1.0507;-5.2654,.2672,-.1306;-4.018,1.2063,.7273;-3.5088,-1.4447,1.3221;-2.8099,-2.2899,1.4084;-3.3372,-.7666,2.1711;-4.5362,-1.849,1.4183;-3.4394,-1.6396,-1.204;-3.2195,-1.0986,-2.1363;-2.7399,-2.4848,-1.1216;-4.4614,-2.0586,-1.2928;1.7188,1.626,-1.2794;2.001,1.2955,-2.2572;1.7205,1.6267,1.278;2.004,1.2968,2.2557; /usr/local/CompChem/Gaussian/g16/g16 Output=35_tBuI_TS.log chk=35_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 1 1 1 11 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 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 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 1 1 1 3 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 22 22 22 26 26 26 30 30 30 34 36 2 6 21 3 8 4 7 5 9 6 10 19 12 19 22 26 30 15 16 36 15 17 34 18 20 34 36 23 24 25 27 28 29 31 32 33 35 37 1.3819 1.3526 1.0909 1.3959 1.0903 1.3959 1.0914 1.3819 1.0903 1.3526 1.0909 1.5362 2.548 2.6883 1.5081 1.508 1.508 1.5106 1.1039 1.2721 1.5106 1.1039 1.2721 1.111 1.1011 1.4659 1.4659 1.1 1.1082 1.1001 1.1001 1.1 1.1082 1.1 1.1002 1.1082 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 22 22 26 15 15 16 15 15 17 13 13 13 14 14 18 6 6 6 11 11 34 12 12 12 23 23 24 12 12 12 27 27 28 12 12 12 31 31 32 14 14 19 13 13 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 36 36 36 6 21 21 3 8 8 4 7 7 5 9 9 6 10 10 5 19 19 22 26 30 26 30 30 16 36 36 17 34 34 14 18 20 18 20 20 11 34 36 34 36 36 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 19 35 35 19 37 37 121.2097 124.1932 114.5971 119.476 119.1586 121.3654 118.6308 120.6844 120.6846 119.4761 121.3652 119.1587 121.2097 124.1944 114.596 119.9909 119.9557 119.958 104.0609 103.9525 103.9202 114.3644 114.3544 114.3639 116.8975 123.0961 120.0 116.8972 123.0962 120.0003 111.157 107.4603 112.1288 107.459 112.1288 106.1538 95.7276 114.1589 114.1599 103.0212 103.0338 121.4507 111.8086 109.5513 111.8066 107.5735 108.3548 107.5663 111.8033 111.821 109.5596 108.2976 107.5728 107.6078 111.8168 111.7996 109.5623 108.3092 107.6056 107.5686 115.3855 112.5657 132.0478 115.3856 112.5662 132.0471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 12 12 11 11 19 19 7 7 -1 -2 178.9181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.921 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 6 6 21 21 2 2 21 21 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 22 22 22 26 26 26 30 30 30 11 11 11 26 26 26 30 30 30 11 11 11 22 22 22 30 30 30 11 11 11 22 22 22 26 26 26 16 16 16 36 36 36 15 15 16 16 17 17 17 34 34 34 15 15 17 17 6 6 11 11 36 36 6 6 11 11 34 34 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 15 15 15 15 15 15 36 36 36 36 15 15 15 15 15 15 34 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 3 8 3 8 5 19 5 19 4 7 4 7 5 9 5 9 6 10 6 10 1 19 1 19 11 34 36 11 34 36 6 34 36 6 34 36 6 34 36 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 14 18 20 14 18 20 19 37 19 37 13 18 20 13 18 20 19 35 19 35 14 35 14 35 14 35 13 37 13 37 13 37 -0.1588 179.7916 179.8626 -0.187 0.8158 -175.6303 -179.2037 4.3503 -0.4894 179.6573 179.5613 -0.2919 0.4906 -179.5601 -179.6562 0.2931 0.1564 -179.8661 -179.794 0.1834 -0.8146 175.6314 179.2059 -4.3481 88.1932 -18.8546 -164.7446 -88.254 164.6982 18.8082 -175.2877 -58.9572 68.3647 64.5352 -179.1343 -51.8124 -55.1982 61.1322 -171.5458 60.7839 179.9408 -60.9125 173.5078 -67.3352 51.8115 -51.8969 67.26 -173.5933 -60.7128 60.916 -179.871 -173.5012 -51.8725 67.3406 51.9079 173.5367 -67.2503 -60.9358 60.7024 179.8548 51.8287 173.4669 -67.3807 -173.5758 -51.9376 67.2148 154.689 -87.9899 28.2897 -26.2288 91.0923 -152.6282 2.4305 -177.2383 -178.5147 1.8165 -154.6897 87.9885 -28.2903 26.2281 -91.0937 152.6275 -2.4294 177.2401 178.5157 -1.8148 -168.3926 12.0185 89.1333 -90.4556 -25.2465 155.1646 168.3916 -12.0202 -89.1275 90.4607 25.2459 -155.166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 368 A 350 A 607 368 1388.5604701390 37 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 65 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06646 0.00011 0.00139 0.00202 0.00279 0.00324 0.00379 0.00824 0.01127 0.01189 0.01613 0.01652 0.01731 0.01789 0.02118 0.02130 0.02212 0.02281 0.02332 0.02389 0.02604 0.02749 0.02771 0.02880 0.02941 0.03506 0.04018 0.04067 0.04218 0.04286 0.04315 0.04355 0.04436 0.04475 0.04549 0.04556 0.04587 0.05436 0.06104 0.07490 0.09285 0.10175 0.10270 0.10499 0.10840 0.10910 0.11222 0.11785 0.11978 0.11987 0.12000 0.12151 0.12341 0.12710 0.12792 0.13249 0.14022 0.14103 0.14116 0.14140 0.14663 0.16250 0.16275 0.17437 0.17475 0.20096 0.20606 0.20739 0.25993 0.27738 0.29092 0.29144 0.30889 0.30942 0.32037 0.32264 0.32748 0.32755 0.33580 0.33713 0.33866 0.34137 0.34425 0.34605 0.34626 0.34667 0.34689 0.34794 0.35071 0.36707 0.36971 0.37048 0.37160 0.38122 0.38435 0.40122 0.41057 0.43944 0.46067 0.47837 0.48001 0.52242 0.54630 0.78912 0.88636 1.055099758e-11 0.00000000e+00 Linear search 1 2 0.00009866 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.60606 2.56861 2.05577 2.64011 2.06049 2.63598 2.06142 2.61108 2.06067 2.56403 2.05508 2.90747 4.96930 5.06093 2.84409 2.84390 2.84415 2.83178 2.07295 2.53956 2.83208 2.07288 2.53902 2.09383 2.09256 2.95911 2.95758 2.07875 2.09536 2.07903 2.07902 2.07929 2.09522 2.07864 2.07873 2.09536 2.07193 2.07269 2.13327 2.12504 2.02443 2.08990 2.07466 2.11858 2.05829 2.11214 2.11275 2.08963 2.11877 2.07477 2.13328 2.12498 2.02493 2.06184 2.10619 2.11382 1.79871 1.79894 1.80015 2.00693 2.00800 2.00790 2.01370 2.16923 2.09991 2.01339 2.17060 2.09911 2.02120 1.89661 1.91252 1.89964 1.91100 1.81102 1.63177 2.05062 2.06497 1.81639 1.79213 2.01138 1.95141 1.91420 1.95130 1.87667 1.89049 1.87676 1.95060 1.95057 1.91519 1.89080 1.87677 1.87693 1.95147 1.95168 1.91390 1.88983 1.87690 1.87704 2.09571 2.02989 2.15753 2.09714 2.03107 2.15260 3.06006 3.07458 0.00406 3.13629 -3.10452 0.02770 0.01028 -3.07661 3.12065 0.03376 -0.01030 3.13397 3.14090 0.00199 0.00247 -3.13174 3.14138 0.00716 0.01229 -3.12692 -3.13650 0.00748 -0.01853 3.06811 3.12081 -0.07574 1.32222 -0.55994 -3.10354 -1.76303 2.63799 0.09440 1.35311 -2.85835 -0.73857 -0.72801 1.34372 -2.81968 -2.81326 -0.74154 1.37825 1.06333 -3.13981 -1.05972 3.00696 -1.19618 0.88390 -0.88219 1.19785 -3.00525 -1.06835 1.05402 3.13452 -3.01184 -0.88947 1.19103 0.87727 2.99964 -1.20304 -1.06141 1.06113 -3.14158 0.88326 3.00579 -1.19692 -3.00631 -0.88378 1.19670 -3.13400 -0.99037 0.97749 -0.02076 2.12287 -2.19244 -0.01868 -3.08869 3.09324 0.02324 -3.12021 1.02094 -0.94773 0.03578 -2.10626 2.20826 -0.00929 3.12114 -3.13582 -0.00539 -2.59159 0.56202 1.91816 -1.21142 -0.02992 3.12368 2.60037 -0.61800 -1.91863 1.14618 0.04371 3.10852 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00012 -0.00014 -0.00014 -0.00013 -0.00015 -0.00015 0.00005 0.00005 0.00007 0.00006 0.00006 0.00008 0.00006 0.00006 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 2.60606 2.56861 2.05577 2.64011 2.06049 2.63598 2.06142 2.61108 2.06067 2.56403 2.05508 2.90747 4.96929 5.06093 2.84409 2.84390 2.84415 2.83178 2.07296 2.53956 2.83207 2.07288 2.53902 2.09383 2.09256 2.95912 2.95758 2.07875 2.09536 2.07903 2.07902 2.07929 2.09522 2.07864 2.07873 2.09536 2.07193 2.07269 2.13327 2.12505 2.02443 2.08990 2.07466 2.11858 2.05829 2.11214 2.11275 2.08963 2.11877 2.07477 2.13328 2.12498 2.02493 2.06185 2.10619 2.11382 1.79869 1.79895 1.80016 2.00693 2.00800 2.00790 2.01369 2.16923 2.09991 2.01339 2.17060 2.09911 2.02121 1.89662 1.91252 1.89963 1.91100 1.81102 1.63177 2.05063 2.06496 1.81640 1.79212 2.01139 1.95141 1.91420 1.95130 1.87667 1.89048 1.87676 1.95060 1.95057 1.91520 1.89080 1.87677 1.87693 1.95147 1.95168 1.91390 1.88983 1.87690 1.87704 2.09570 2.02989 2.15753 2.09713 2.03108 2.15259 3.06003 3.07458 0.00407 3.13628 -3.10450 0.02771 0.01028 -3.07663 3.12063 0.03373 -0.01031 3.13397 3.14090 0.00199 0.00247 -3.13174 3.14138 0.00717 0.01229 -3.12691 -3.13650 0.00749 -0.01853 3.06812 3.12079 -0.07574 1.32210 -0.56008 -3.10367 -1.76316 2.63784 0.09425 1.35316 -2.85830 -0.73851 -0.72794 1.34378 -2.81961 -2.81321 -0.74148 1.37832 1.06333 -3.13982 -1.05973 3.00696 -1.19619 0.88390 -0.88220 1.19784 -3.00526 -1.06834 1.05403 3.13452 -3.01182 -0.88945 1.19105 0.87730 2.99966 -1.20302 -1.06139 1.06114 -3.14157 0.88326 3.00580 -1.19691 -3.00631 -0.88378 1.19669 -3.13400 -0.99038 0.97749 -0.02076 2.12287 -2.19245 -0.01870 -3.08868 3.09323 0.02324 -3.12019 1.02095 -0.94771 0.03579 -2.10625 2.20827 -0.00929 3.12116 -3.13583 -0.00537 -2.59159 0.56199 1.91815 -1.21145 -0.02993 3.12365 2.60038 -0.61801 -1.91863 1.14616 0.04372 3.10852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000488 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.579220e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 22 22 22 26 26 26 30 30 30 34 36 2 6 21 3 8 4 7 5 9 6 10 19 12 19 22 26 30 15 16 36 15 17 34 18 20 34 36 23 24 25 27 28 29 31 32 33 35 37 1.3791 1.3592 1.0879 1.3971 1.0904 1.3949 1.0909 1.3817 1.0905 1.3568 1.0875 1.5386 2.6296 2.6781 1.505 1.5049 1.5051 1.4985 1.097 1.3439 1.4987 1.0969 1.3436 1.108 1.1073 1.5659 1.5651 1.1 1.1088 1.1002 1.1002 1.1003 1.1087 1.1 1.1 1.1088 1.0964 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 22 22 26 15 15 16 15 15 17 13 13 13 14 14 18 6 6 6 11 11 34 12 12 12 23 23 24 12 12 12 27 27 28 12 12 12 31 31 32 14 14 19 13 13 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 36 36 36 6 21 21 3 8 8 4 7 7 5 9 9 6 10 10 5 19 19 22 26 30 26 30 30 16 36 36 17 34 34 14 18 20 18 20 20 11 34 36 34 36 36 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 19 35 35 19 37 37 122.2275 121.756 115.9915 119.7426 118.8693 121.3859 117.9314 121.0166 121.0519 119.727 121.3964 118.8754 122.2279 121.7522 116.0197 118.135 120.6761 121.113 103.0583 103.0719 103.1412 114.9886 115.0498 115.0442 115.3763 124.2879 120.3158 115.3586 124.3662 120.2702 115.8065 108.6679 109.5795 108.8412 109.4921 103.764 93.4937 117.4922 118.314 104.0712 102.6817 115.2438 111.8074 109.6758 111.8011 107.525 108.3168 107.5304 111.7613 111.7596 109.7326 108.3347 107.5313 107.5403 111.8113 111.8231 109.6582 108.2792 107.5386 107.5463 120.0752 116.3041 123.6174 120.1572 116.3719 123.3347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 12 11 19 7 -1 175.3285 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 21 21 2 2 21 21 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 22 22 22 26 26 26 30 30 30 11 11 11 26 26 26 30 30 30 11 11 11 22 22 22 30 30 30 11 11 11 22 22 22 26 26 26 16 16 16 36 36 36 15 15 16 16 17 17 17 34 34 34 15 15 17 17 6 6 11 11 36 36 6 6 11 11 34 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 15 15 15 15 15 15 36 36 36 36 15 15 15 15 15 15 34 34 34 34 34 34 34 34 34 34 36 36 36 36 36 3 8 3 8 5 19 5 19 4 7 4 7 5 9 5 9 6 10 6 10 1 19 1 19 11 34 36 11 34 36 6 34 36 6 34 36 6 34 36 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 14 18 20 14 18 20 19 37 19 37 13 18 20 13 18 20 19 35 19 35 14 35 14 35 14 35 13 37 13 37 13 0.2327 179.6959 -177.8761 1.5871 0.5889 -176.2769 178.8 1.9341 -0.5904 179.5634 179.9603 0.1141 0.1417 -179.4357 179.9879 0.4105 0.7039 -179.1596 -179.708 0.4285 -1.0618 175.7897 178.809 -4.3395 75.7575 -32.0825 -177.8195 -101.0142 151.1458 5.4087 77.5272 -163.7716 -42.317 -41.7118 76.9894 -161.556 -161.1881 -42.4869 78.9677 60.9246 -179.8979 -60.7177 172.2863 -68.5362 50.644 -50.5457 68.6317 -172.1881 -61.2119 60.3909 179.5947 -172.5656 -50.9628 68.2409 50.2641 171.8669 -68.9294 -60.8142 60.798 -179.9995 50.6071 172.2193 -68.5783 -172.2491 -50.6369 68.5656 -179.5652 -56.7443 56.0062 -1.1892 121.6318 -125.6178 -1.0705 -176.969 177.2297 1.3313 -178.7747 58.4957 -54.3009 2.0499 -120.6796 126.5238 -0.5323 178.8282 -179.6694 -0.3089 -148.487 32.2015 109.9025 -69.409 -1.7145 178.9739 148.99 -35.4089 -109.9297 65.6714 2.5042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0275007029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.4110576 0.2606669 0.1877554 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= 363 363 363 363 363 MxSgAt= 37 MxSgA2= 37. 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= 364 363 363 363 364 MxSgAt= 37 MxSgA2= 37. 1 0.8230 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11146 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 3.94D-14 1.00D-09 XBig12= 1.58D-01 9.78D-02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.94D-14 1.00D-09 XBig12= 1.63D-02 4.20D-02. 108 vectors produced by pass 2 Test12= 3.94D-14 1.00D-09 XBig12= 7.37D-04 5.20D-03. 108 vectors produced by pass 3 Test12= 3.94D-14 1.00D-09 XBig12= 1.59D-05 1.00D-03. 108 vectors produced by pass 4 Test12= 3.94D-14 1.00D-09 XBig12= 2.21D-07 5.98D-05. 108 vectors produced by pass 5 Test12= 3.94D-14 1.00D-09 XBig12= 2.26D-09 4.80D-06. 108 vectors produced by pass 6 Test12= 3.94D-14 1.00D-09 XBig12= 2.10D-11 3.55D-07. 68 vectors produced by pass 7 Test12= 3.94D-14 1.00D-09 XBig12= 1.62D-13 3.68D-08. 22 vectors produced by pass 8 Test12= 3.94D-14 1.00D-09 XBig12= 1.53D-15 3.69D-09. 3 vectors produced by pass 9 Test12= 3.94D-14 1.00D-09 XBig12= 3.83D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 849 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 345.597 -34.950 286.729 0.050 0.019 207.796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H I C C C C H H H B H H C H H H C H H H C H H H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 0.02925 -0.02367 0.03620 -0.02366 0.02925 -0.03259 -0.00300 0.00106 0.00106 -0.00241 0.00021 0.19781 0.02141 0.02139 -0.01021 -0.00178 -0.00178 0.00852 0.04644 0.00204 -0.00241 -0.01679 0.00178 0.00980 0.00177 -0.01713 0.00170 0.00172 0.00951 -0.01717 0.00171 0.00169 0.00947 -0.01792 0.00063 -0.01791 0.00063 32.88151 -26.60650 40.69427 -26.60045 32.87759 -10.53131 -13.40149 4.74406 4.74258 -10.78686 0.18575 222.37670 24.06983 24.04990 -11.47501 -7.94808 -7.94032 38.07002 66.60541 9.11533 -10.78798 -18.87628 7.93559 43.80780 7.91410 -19.26222 7.59095 7.70835 42.48885 -19.30356 7.65064 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0.003076016 0.002348998 0.002815088 -0.007082762 0.000375438 -0.008106877 0.004412030 0.000004571 -0.000006294 0.000233815 0.000000001 0.000120088 -0.000252471 -0.000053713 0.000120111 -0.000252306 0.000053337 0.001131031 -0.007628316 -0.000857856 -0.009832201 -0.004947497 0.000003617 0.005127476 0.001743432 -0.000014534 -0.022968192 0.111193290 0.005788958 -0.022976161 0.111193127 -0.005823369 0.005226673 -0.004250548 -0.000003219 -0.003569458 0.001331592 -0.004753742 -0.003562280 0.001334060 0.004758717 0.000166742 0.001267024 0.000000001 0.017237847 -0.087087684 0.000010781 0.000568324 -0.000614110 -0.000000198 0.001125159 -0.007622622 0.000859770 -0.000200426 0.000225357 -0.000006557 0.000004668 -0.000040592 0.000111863 0.000039235 -0.000138632 0.000009166 0.000015416 -0.000054980 -0.000108715 -0.000146900 -0.000243457 0.000209490 -0.000039102 0.000060433 -0.000061882 -0.000052081 0.000005063 -0.000096407 -0.000012420 0.000057909 -0.000086490 -0.000142847 -0.000286314 -0.000161494 -0.000052448 0.000011497 0.000092119 -0.000038510 0.000078899 0.000037923 -0.000020911 0.000072712 0.000074534 0.012221995 -0.039569598 -0.032358422 0.005941858 -0.014583366 -0.011257946 0.012259141 -0.039549345 0.032370096 0.005952029 -0.014569955 0.011259034 0.111193290 0.019135998 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8251 0.8308 0.8334 0.8334 0.8336 0.8337 0.8335 0.8337 0.8316 0.8340 0.8294 0.8325 0.8301 0.8315 0.8307 0.8309 0.8310 0.8317 0.8305 0.8342 0.8316 0.8336 0.8325 0.8331 0.8327 0.8325 0.8321 0.8320 0.8322 0.8317 0.8327 0.8321 0.8315 0.8317 0.8313 0.8316 0.8320 0.8327 0.8307 0.8320 0.8313 0.8318 0.8277 0.8313 0.8317 0.8318 0.8294 0.8312 0.8319 0.8338 0.8319 0.8315 0.8323 0.8322 0.8304 0.8318 0.8316 0.8319 0.8315 0.8316 0.8315 0.8315 0.8315 open 1 1 1 -922.231336385750 -922.231346578527 -0.000010192776 -922.231347120807 -0.000000542281 -922.231347128453 -0.000000007645 -922.231347129248 -0.000000000796 -922.231347129378 -0.000000000129 -922.231347129414 -0.000000000036 -922.231347129420 -0.000000000006 -922.231347129427 -0.000000000006 -922.231347129437 -0.000000000010 -922.231347129441 -0.000000000004 -922.231347129 11 0.8316 7.304839461176e+02 -4.796632137478e+03 1.783373160213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572583848 LenY= 1572447983 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. 0.8316 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H I C C C C H H H B H H C H H H C H H H C H H H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 0.02557 -0.02063 0.03164 -0.02054 0.02711 -0.03064 -0.00261 0.00092 0.00097 -0.00210 0.00020 0.22302 0.01673 0.01686 -0.00836 -0.00124 -0.00141 0.00556 0.04484 0.00480 -0.00203 -0.02071 0.00232 0.01231 0.00229 -0.02127 0.00218 0.00224 0.01185 -0.02047 0.00237 0.00234 0.01256 -0.02107 0.00087 -0.01736 0.00076 28.75037 -23.18754 35.57375 -23.08704 30.48226 -9.90062 -11.68566 4.10279 4.32346 -9.38508 0.17679 250.71476 18.81163 18.95101 -9.39548 -5.54451 -6.30608 24.87186 64.32059 21.45492 -9.08884 -23.27828 10.37637 55.00389 10.21825 -23.91463 9.73861 9.99869 52.96324 -23.01395 10.57407 10.45077 56.14317 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AuxInfo=1/0/N:15,3,13,14,2,4,36,34,1,5,19,6;22,26,30,12;11/E:(3,4)(5,6)(7,8)(9,10);(1,2,3);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;4.3;/rA:37nC3C3C3C3C3NHHHHI0C3C3C3CHHHBHHCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s15;s1;s12;s22;s22;s22;s12;s26;s26;s26;s12;s30;s30;s30;s14s19;s34;s13s19;s36;/rC:1.5941,-.0312,-2.0617;1.9434,-.9877,-2.9918;2.696,-2.0964,-2.5966;3.0786,-2.183,-1.258;2.7067,-1.1887,-.3735;1.9614,-.1214,-.7562;2.9778,-2.8689,-3.3134;1.615,-.863,-4.024;3.6743,-3.019,-.8903;2.9982,-1.2161,.6739;-.9923,-.0989,.3915;-3.3996,-1.1475,.2501;2.1421,1.8936,2.5012;1.4702,3.4236,.5895;1.8977,3.2915,2.0198;2.4475,1.8046,3.551;1.3136,4.4512,.2389;1.1307,3.7607,2.6673;1.4809,.9211,.2683;2.8016,3.9072,2.1936;.9804,.8272,-2.3261;-3.2828,-2.3833,1.1012;-3.0227,-2.1396,2.1419;-4.2533,-2.9194,1.1163;-2.5259,-3.0791,.7095;-3.5733,-1.4039,-1.2226;-3.5214,-.4736,-1.8075;-2.8118,-2.0982,-1.6083;-4.5664,-1.8604,-1.4085;-4.2783,-.0646,.8162;-4.0147,.173,1.8574;-4.2185,.8612,.2252;-5.3354,-.3992,.8072;1.2636,2.3864,-.2393;.9333,2.6344,-1.2549;1.9792,.7937,1.7464;2.1454,-.1687,2.2456; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 1 1 1 11 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 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 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 1 1 1 3 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 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 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_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 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 22 22 22 26 26 26 30 30 30 34 36 2 6 21 3 8 4 7 5 9 6 10 19 12 19 22 26 30 15 16 36 15 17 34 18 20 34 36 23 24 25 27 28 29 31 32 33 35 37 1.3791 1.3592 1.0879 1.3971 1.0904 1.3949 1.0909 1.3817 1.0905 1.3568 1.0875 1.5386 2.6296 2.6781 1.505 1.5049 1.5051 1.4985 1.097 1.3439 1.4987 1.0969 1.3436 1.108 1.1073 1.5659 1.5651 1.1 1.1088 1.1002 1.1002 1.1003 1.1087 1.1 1.1 1.1088 1.0964 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 22 22 26 15 15 16 15 15 17 13 13 13 14 14 18 6 6 6 11 11 34 12 12 12 23 23 24 12 12 12 27 27 28 12 12 12 31 31 32 14 14 19 13 13 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 36 36 36 6 21 21 3 8 8 4 7 7 5 9 9 6 10 10 5 19 19 22 26 30 26 30 30 16 36 36 17 34 34 14 18 20 18 20 20 11 34 36 34 36 36 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 19 35 35 19 37 37 122.2275 121.756 115.9915 119.7426 118.8693 121.3859 117.9314 121.0166 121.0519 119.727 121.3964 118.8754 122.2279 121.7522 116.0197 118.135 120.6761 121.113 103.0583 103.0719 103.1412 114.9886 115.0498 115.0442 115.3763 124.2879 120.3158 115.3586 124.3662 120.2702 115.8065 108.6679 109.5795 108.8412 109.4921 103.764 93.4937 117.4922 118.314 104.0712 102.6817 115.2438 111.8074 109.6758 111.8011 107.525 108.3168 107.5304 111.7613 111.7596 109.7326 108.3347 107.5313 107.5403 111.8113 111.8231 109.6582 108.2792 107.5386 107.5463 120.0752 116.3041 123.6174 120.1572 116.3719 123.3347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 12 12 11 11 19 19 7 7 -1 -2 175.3285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.1607 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 6 6 21 21 2 2 21 21 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 22 22 22 26 26 26 30 30 30 11 11 11 26 26 26 30 30 30 11 11 11 22 22 22 30 30 30 11 11 11 22 22 22 26 26 26 16 16 16 36 36 36 15 15 16 16 17 17 17 34 34 34 15 15 17 17 6 6 11 11 36 36 6 6 11 11 34 34 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 15 15 15 15 15 15 36 36 36 36 15 15 15 15 15 15 34 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 3 8 3 8 5 19 5 19 4 7 4 7 5 9 5 9 6 10 6 10 1 19 1 19 11 34 36 11 34 36 6 34 36 6 34 36 6 34 36 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 14 18 20 14 18 20 19 37 19 37 13 18 20 13 18 20 19 35 19 35 14 35 14 35 14 35 13 37 13 37 13 37 0.2327 179.6959 -177.8761 1.5871 0.5889 -176.2769 178.8 1.9341 -0.5904 179.5634 179.9603 0.1141 0.1417 -179.4357 179.9879 0.4105 0.7039 -179.1596 -179.708 0.4285 -1.0618 175.7897 178.809 -4.3395 75.7575 -32.0825 -177.8195 -101.0142 151.1458 5.4087 77.5272 -163.7716 -42.317 -41.7118 76.9894 -161.556 -161.1881 -42.4869 78.9677 60.9246 -179.8979 -60.7177 172.2863 -68.5362 50.644 -50.5457 68.6317 -172.1881 -61.2119 60.3909 179.5947 -172.5656 -50.9628 68.2409 50.2641 171.8669 -68.9294 -60.8142 60.798 -179.9995 50.6071 172.2193 -68.5783 -172.2491 -50.6369 68.5656 -179.5652 -56.7443 56.0062 -1.1892 121.6318 -125.6178 -1.0705 -176.969 177.2297 1.3313 -178.7747 58.4957 -54.3009 2.0499 -120.6796 126.5238 -0.5323 178.8282 -179.6694 -0.3089 -148.487 32.2015 109.9025 -69.409 -1.7145 178.9739 148.99 -35.4089 -109.9297 65.6714 2.5042 178.1053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.06634 0.00011 0.00114 0.00196 0.00232 0.00290 0.00300 0.00590 0.01126 0.01144 0.01239 0.01507 0.01612 0.01702 0.01774 0.01804 0.01813 0.01856 0.02045 0.02220 0.02368 0.02378 0.02675 0.02894 0.02918 0.02961 0.03341 0.03589 0.03598 0.03745 0.04254 0.04263 0.04314 0.04330 0.04419 0.04533 0.04537 0.04840 0.06135 0.08178 0.09150 0.09406 0.09486 0.10016 0.10232 0.10825 0.11174 0.11445 0.11664 0.11941 0.11956 0.11996 0.12082 0.12306 0.12717 0.12927 0.13534 0.13948 0.13969 0.14021 0.14329 0.15496 0.15929 0.16007 0.17240 0.19804 0.20280 0.20324 0.23296 0.23677 0.26576 0.27586 0.30207 0.30719 0.30735 0.31096 0.32060 0.32256 0.32357 0.32614 0.32616 0.33243 0.33951 0.34403 0.34562 0.34623 0.34632 0.34682 0.34846 0.35235 0.35237 0.35345 0.35395 0.36826 0.36961 0.37074 0.38096 0.38480 0.44224 0.44909 0.47784 0.49450 0.54527 0.55329 0.62352 R13 R14 R12 D94 D88 1 -0.76741 0.46789 -0.20661 0.10389 -0.10151 D29 D26 D93 R10 D87 Angle between quadratic step and forces= 79.42 degrees. 1 2 0.00012141 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.60606 2.56861 2.05577 2.64011 2.06049 2.63598 2.06142 2.61108 2.06067 2.56403 2.05508 2.90747 4.96930 5.06093 2.84409 2.84390 2.84415 2.83178 2.07295 2.53956 2.83208 2.07288 2.53902 2.09383 2.09256 2.95911 2.95758 2.07875 2.09536 2.07903 2.07902 2.07929 2.09522 2.07864 2.07873 2.09536 2.07193 2.07269 2.13327 2.12504 2.02443 2.08990 2.07466 2.11858 2.05829 2.11214 2.11275 2.08963 2.11877 2.07477 2.13328 2.12498 2.02493 2.06184 2.10619 2.11382 1.79871 1.79894 1.80015 2.00693 2.00800 2.00790 2.01370 2.16923 2.09991 2.01339 2.17060 2.09911 2.02120 1.89661 1.91252 1.89964 1.91100 1.81102 1.63177 2.05062 2.06497 1.81639 1.79213 2.01138 1.95141 1.91420 1.95130 1.87667 1.89049 1.87676 1.95060 1.95057 1.91519 1.89080 1.87677 1.87693 1.95147 1.95168 1.91390 1.88983 1.87690 1.87704 2.09571 2.02989 2.15753 2.09714 2.03107 2.15260 3.06006 3.07458 0.00406 3.13629 -3.10452 0.02770 0.01028 -3.07661 3.12065 0.03376 -0.01030 3.13397 3.14090 0.00199 0.00247 -3.13174 3.14138 0.00716 0.01229 -3.12692 -3.13650 0.00748 -0.01853 3.06811 3.12081 -0.07574 1.32222 -0.55994 -3.10354 -1.76303 2.63799 0.09440 1.35311 -2.85835 -0.73857 -0.72801 1.34372 -2.81968 -2.81326 -0.74154 1.37825 1.06333 -3.13981 -1.05972 3.00696 -1.19618 0.88390 -0.88219 1.19785 -3.00525 -1.06835 1.05402 3.13452 -3.01184 -0.88947 1.19103 0.87727 2.99964 -1.20304 -1.06141 1.06113 -3.14158 0.88326 3.00579 -1.19692 -3.00631 -0.88378 1.19670 -3.13400 -0.99037 0.97749 -0.02076 2.12287 -2.19244 -0.01868 -3.08869 3.09324 0.02324 -3.12021 1.02094 -0.94773 0.03578 -2.10626 2.20826 -0.00929 3.12114 -3.13582 -0.00539 -2.59159 0.56202 1.91816 -1.21142 -0.02992 3.12368 2.60037 -0.61800 -1.91863 1.14618 0.04371 3.10852 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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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0.00006 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00004 -0.00002 -0.00005 -0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00004 -0.00002 -0.00005 -0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00000 2.60606 2.56861 2.05577 2.64011 2.06049 2.63598 2.06142 2.61108 2.06067 2.56403 2.05508 2.90747 4.96929 5.06093 2.84409 2.84390 2.84415 2.83178 2.07296 2.53956 2.83208 2.07288 2.53902 2.09383 2.09256 2.95912 2.95758 2.07875 2.09536 2.07903 2.07902 2.07929 2.09522 2.07864 2.07873 2.09536 2.07193 2.07269 2.13327 2.12505 2.02443 2.08990 2.07466 2.11858 2.05829 2.11214 2.11275 2.08963 2.11877 2.07477 2.13328 2.12498 2.02493 2.06185 2.10619 2.11382 1.79869 1.79895 1.80017 2.00692 2.00800 2.00790 2.01369 2.16923 2.09991 2.01339 2.17060 2.09911 2.02121 1.89661 1.91253 1.89963 1.91100 1.81102 1.63177 2.05063 2.06496 1.81641 1.79212 2.01139 1.95141 1.91420 1.95130 1.87667 1.89048 1.87676 1.95060 1.95057 1.91520 1.89080 1.87677 1.87693 1.95147 1.95168 1.91390 1.88983 1.87690 1.87704 2.09570 2.02989 2.15754 2.09713 2.03108 2.15259 3.06003 3.07459 0.00407 3.13628 -3.10450 0.02772 0.01028 -3.07663 3.12063 0.03372 -0.01031 3.13397 3.14090 0.00199 0.00247 -3.13174 3.14138 0.00717 0.01229 -3.12690 -3.13650 0.00749 -0.01854 3.06812 3.12079 -0.07574 1.32206 -0.56012 -3.10371 -1.76320 2.63780 0.09421 1.35316 -2.85829 -0.73849 -0.72794 1.34379 -2.81959 -2.81320 -0.74147 1.37833 1.06332 -3.13982 -1.05974 3.00695 -1.19619 0.88389 -0.88221 1.19783 -3.00526 -1.06836 1.05400 3.13450 -3.01184 -0.88947 1.19103 0.87728 2.99965 -1.20304 -1.06140 1.06114 -3.14157 0.88326 3.00579 -1.19692 -3.00632 -0.88379 1.19669 -3.13401 -0.99039 0.97748 -0.02076 2.12286 -2.19246 -0.01870 -3.08868 3.09323 0.02325 -3.12018 1.02097 -0.94770 0.03580 -2.10623 2.20828 -0.00930 3.12117 -3.13584 -0.00537 -2.59159 0.56198 1.91814 -1.21147 -0.02994 3.12364 2.60039 -0.61801 -1.91863 1.14616 0.04373 3.10852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000589 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.479845e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 22 22 22 26 26 26 30 30 30 34 36 2 6 21 3 8 4 7 5 9 6 10 19 12 19 22 26 30 15 16 36 15 17 34 18 20 34 36 23 24 25 27 28 29 31 32 33 35 37 1.3791 1.3592 1.0879 1.3971 1.0904 1.3949 1.0909 1.3817 1.0905 1.3568 1.0875 1.5386 2.6296 2.6781 1.505 1.5049 1.5051 1.4985 1.097 1.3439 1.4987 1.0969 1.3436 1.108 1.1073 1.5659 1.5651 1.1 1.1088 1.1002 1.1002 1.1003 1.1087 1.1 1.1 1.1088 1.0964 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 22 22 26 15 15 16 15 15 17 13 13 13 14 14 18 6 6 6 11 11 34 12 12 12 23 23 24 12 12 12 27 27 28 12 12 12 31 31 32 14 14 19 13 13 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 36 36 36 6 21 21 3 8 8 4 7 7 5 9 9 6 10 10 5 19 19 22 26 30 26 30 30 16 36 36 17 34 34 14 18 20 18 20 20 11 34 36 34 36 36 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 19 35 35 19 37 37 122.2275 121.756 115.9915 119.7426 118.8693 121.3859 117.9314 121.0166 121.0519 119.727 121.3964 118.8754 122.2279 121.7522 116.0197 118.135 120.6761 121.113 103.0583 103.0719 103.1412 114.9886 115.0498 115.0442 115.3763 124.2879 120.3158 115.3586 124.3662 120.2702 115.8065 108.6679 109.5795 108.8412 109.4921 103.764 93.4937 117.4922 118.314 104.0712 102.6817 115.2438 111.8074 109.6758 111.8011 107.525 108.3168 107.5304 111.7613 111.7596 109.7326 108.3347 107.5313 107.5403 111.8113 111.8231 109.6582 108.2792 107.5386 107.5463 120.0752 116.3041 123.6174 120.1572 116.3719 123.3347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 12 11 19 7 -1 175.3285 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 21 21 2 2 21 21 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 22 22 22 26 26 26 30 30 30 11 11 11 26 26 26 30 30 30 11 11 11 22 22 22 30 30 30 11 11 11 22 22 22 26 26 26 16 16 16 36 36 36 15 15 16 16 17 17 17 34 34 34 15 15 17 17 6 6 11 11 36 36 6 6 11 11 34 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 15 15 15 15 15 15 36 36 36 36 15 15 15 15 15 15 34 34 34 34 34 34 34 34 34 34 36 36 36 36 36 3 8 3 8 5 19 5 19 4 7 4 7 5 9 5 9 6 10 6 10 1 19 1 19 11 34 36 11 34 36 6 34 36 6 34 36 6 34 36 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 14 18 20 14 18 20 19 37 19 37 13 18 20 13 18 20 19 35 19 35 14 35 14 35 14 35 13 37 13 37 13 0.2327 179.6959 -177.8761 1.5871 0.5889 -176.2769 178.8 1.9341 -0.5904 179.5634 179.9603 0.1141 0.1417 -179.4357 179.9879 0.4105 0.7039 -179.1596 -179.708 0.4285 -1.0618 175.7897 178.809 -4.3395 75.7575 -32.0825 -177.8195 -101.0142 151.1458 5.4087 77.5272 -163.7716 -42.317 -41.7118 76.9894 -161.556 -161.1881 -42.4869 78.9677 60.9246 -179.8979 -60.7177 172.2863 -68.5362 50.644 -50.5457 68.6317 -172.1881 -61.2119 60.3909 179.5947 -172.5656 -50.9628 68.2409 50.2641 171.8669 -68.9294 -60.8142 60.798 -179.9995 50.6071 172.2193 -68.5783 -172.2491 -50.6369 68.5656 -179.5652 -56.7443 56.0062 -1.1892 121.6318 -125.6178 -1.0705 -176.969 177.2297 1.3313 -178.7747 58.4957 -54.3009 2.0499 -120.6796 126.5238 -0.5323 178.8282 -179.6694 -0.3089 -148.487 32.2015 109.9025 -69.409 -1.7145 178.9739 148.99 -35.4089 -109.9297 65.6714 2.5042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 368 A 350 A 350 607 368 71 70 1360.5705677536 37 37 37 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 -0.0268837351 0.000000 1.379067 0.000000 2.401112 1.397086 0.000000 2.734890 2.392339 1.394901 0.000000 2.329779 2.734685 2.401321 1.381723 0.000000 1.359249 2.397635 2.797749 2.397857 1.356829 0.000000 3.396152 2.170815 1.090859 2.169214 3.397029 3.888598 0.000000 2.131364 1.090363 2.174267 3.396357 3.824161 3.368764 2.527054 0.000000 3.824456 3.396830 2.172482 1.090458 2.133882 3.368687 2.525673 4.325423 0.000000 3.295297 3.821220 3.400338 2.161788 1.087503 2.078038 4.316324 4.909982 2.480799 0.000000 3.565373 4.566667 5.149991 4.861659 3.931353 3.168875 6.095980 5.184385 5.652168 4.153531 0.000000 5.614969 6.251683 6.794247 6.731539 6.138281 5.550336 7.505624 6.595110 7.405644 6.412226 2.629640 0.000000 4.982520 6.205964 6.497281 5.623776 4.252436 3.834506 7.562386 7.103136 6.163135 3.707077 4.271433 6.710168 0.000000 4.356654 5.701684 6.490359 6.118330 4.871336 3.823564 7.556566 6.299224 6.968216 4.885603 4.302422 6.687702 2.539072 0.000000 5.271788 6.590112 7.139901 6.489077 5.143400 4.399810 8.219521 7.339424 7.172734 4.831274 4.743255 7.134348 1.498513 1.498673 0.000000 5.966673 7.131530 7.285089 6.278933 4.942513 4.743151 8.321231 8.073993 6.670656 4.207809 5.043578 7.334800 1.096960 3.513823 2.204044 0.000000 5.046156 6.357306 7.267876 7.026193 5.841555 4.724257 8.304946 6.819351 7.915298 5.928311 5.103287 7.318501 3.513550 1.096921 2.203947 4.388594 0.000000 6.079233 7.431866 8.028963 7.384342 6.018822 5.242226 9.117674 8.147775 8.067874 5.677081 4.958091 7.103317 2.129818 2.132187 1.108006 2.518094 2.531294 0.000000 2.519649 3.805946 4.334660 3.810110 2.523010 1.538566 5.425238 4.650205 4.655930 2.652196 2.678131 5.300911 2.523641 2.523088 2.976654 3.534258 3.534163 3.733789 0.000000 5.922575 7.182212 7.681141 7.005687 5.706712 5.063266 8.733453 7.925951 7.631801 5.347524 5.804270 8.232992 2.140999 2.140023 1.107334 2.527603 2.516080 1.742899 3.790458 0.000000 1.087867 2.159732 3.400621 3.821571 3.294976 2.080153 4.315774 2.478372 4.910428 4.152898 3.483435 5.451733 5.078316 3.934694 5.079469 6.135779 4.452347 5.793265 2.643888 5.764580 0.000000 6.270544 6.783280 7.035794 6.787658 6.282989 6.005582 7.675934 7.250298 7.264348 6.402768 3.311880 1.505030 7.048458 7.521452 7.738527 7.508347 8.281319 7.725249 5.857104 8.819436 6.342589 0.000000 6.590201 7.234924 7.426975 6.984758 6.329168 6.108481 8.142444 7.820267 7.403893 6.265752 3.369199 2.169154 6.562887 7.317505 7.329624 6.889517 8.115678 7.234676 5.758624 8.395785 6.692576 1.100028 0.000000 7.254809 7.681538 7.921855 7.741767 7.325044 7.067988 8.480194 8.067672 8.178153 7.461937 4.372014 2.149036 8.123002 8.559703 8.787846 8.552386 9.278201 8.718693 6.953377 9.875885 7.299195 1.108817 1.781604 0.000000 5.826073 6.168302 6.258183 6.006989 5.668058 5.570599 6.820510 6.668131 6.403526 5.829880 3.366695 2.169190 7.051783 7.633334 7.865730 7.527173 8.465695 7.999094 5.678977 8.910219 6.063686 1.100177 1.783572 1.781785 0.000000 5.412022 5.808361 6.455386 6.697399 6.340823 5.700447 7.031001 5.921026 7.432775 6.842242 3.312091 1.504929 7.576655 7.212855 7.905216 8.326537 7.765336 7.995759 5.759667 8.973140 5.189600 2.538413 3.487731 2.868660 2.763358 0.000000 5.140860 5.615246 6.474032 6.839852 6.430992 5.593795 7.088420 5.607762 7.687560 7.015260 3.372292 2.168602 7.499560 6.771225 7.628320 8.338526 7.198530 7.719792 5.592637 8.670645 4.714596 3.487757 4.315355 3.881488 3.756994 1.100169 0.000000 4.887667 5.075310 5.595786 5.901346 5.727649 5.236112 6.084488 5.192044 6.590318 6.304144 3.362578 2.168691 7.573847 7.325008 8.024442 8.337253 7.957738 8.255330 5.573613 9.056972 4.842925 2.764890 3.756391 3.189930 2.533024 1.100312 1.783997 0.000000 6.459444 6.756203 7.362814 7.653284 7.377110 6.786926 7.846138 6.785676 8.337893 7.872447 4.372377 2.149615 8.624553 8.267629 8.948826 9.339389 8.782124 8.981470 6.864363 10.026381 6.231602 2.867064 3.881595 2.755759 3.183578 1.108742 1.781728 1.781946 0.000000 6.539799 7.352755 8.026065 7.931810 7.174278 6.435063 8.807392 7.667879 8.653609 7.368456 3.313581 1.505060 6.920658 6.727893 7.131355 7.497291 7.210832 6.878760 5.868677 8.233942 6.190648 2.539387 2.763982 2.870564 3.488445 2.539223 2.761188 3.487787 2.873580 0.000000 6.845428 7.769232 8.367974 8.097588 7.211747 6.529289 9.213392 8.207166 8.766982 7.246491 3.370185 2.169185 6.425060 6.500629 6.686474 6.876813 7.022382 6.324798 5.769539 7.779427 6.548363 2.764447 2.532456 3.188864 3.756354 3.488246 3.754036 4.314691 3.886568 1.099971 0.000000 6.309746 7.192839 8.032536 8.044517 7.247050 6.334047 8.844408 7.420149 8.865498 7.523127 3.370166 2.169365 6.833939 6.249763 6.821673 7.509048 6.594905 6.556282 5.699944 7.901526 5.791318 3.488503 3.756138 3.884316 4.315702 2.764689 2.529767 3.754869 3.193370 1.100015 1.782972 0.000000 7.508939 8.231640 8.886563 8.845438 8.166620 7.467598 9.601525 8.477251 9.535179 8.374622 4.373329 2.148837 8.002482 7.808819 8.210401 8.541579 8.249828 7.910490 6.963962 9.310120 7.156234 2.869879 3.187302 2.759995 3.883867 2.869613 3.183226 3.884597 2.763322 1.108817 1.781713 1.781837 0.000000 3.045617 4.407183 5.263536 5.021076 3.857733 2.653968 6.325156 5.000645 5.954359 4.101319 3.415204 5.871472 2.919665 1.343592 2.514863 4.013227 2.119978 3.217814 1.565896 3.255262 2.620360 6.724323 6.672926 7.773341 6.718049 6.223299 5.790988 6.212486 7.307016 6.151017 6.095585 5.709270 7.238951 0.000000 2.862330 4.142005 5.223734 5.273386 4.305528 2.983305 6.221197 4.512629 6.293388 4.775975 3.726792 5.944920 4.014714 2.076770 3.476439 5.106654 2.382658 4.085526 2.356957 4.123437 2.101274 6.964422 7.069625 7.960327 6.961910 6.051298 5.459773 6.045453 7.104489 6.223782 6.342540 5.645900 7.263067 1.096420 0.000000 3.915491 5.062156 5.265810 4.369865 2.992210 2.664752 6.325679 6.014587 4.935875 2.495616 3.385591 5.910918 1.343878 2.917916 2.514066 2.120746 4.011575 3.220350 1.565083 3.251155 4.193377 6.180415 5.812044 7.281977 6.030682 6.668931 6.670310 6.524621 7.735853 6.384241 6.026991 6.382003 7.470518 2.644214 3.672881 0.000000 4.344693 5.304918 5.240874 4.147705 2.866245 3.007822 6.235968 6.330228 4.505131 2.072391 3.645258 5.973918 2.078101 4.012930 3.476420 2.385162 5.105087 4.080078 2.353542 4.128670 4.821828 5.973202 5.532173 7.055816 5.714100 6.801316 6.973790 6.568834 7.827126 6.581678 6.181818 6.755895 7.621349 3.671640 4.645444 1.096820 0.000000 C14H20BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.87196999999986 AuxInfo=1/0/N:15,3,13,14,2,4,36,34,1,5,19,6;22,26,30,12;11/E:(3,4)(5,6)(7,8)(9,10);(1,2,3);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;4.3;/rA:37nC3C3C3C3C3NHHHHI0C3C3C3CHHHBHHCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s15;s1;s12;s22;s22;s22;s12;s26;s26;s26;s12;s30;s30;s30;s14s19;s34;s13s19;s36;/rC:1.701,-1.6869,-1.1654;1.8224,-3.0604,-1.1859;2.1849,-3.7417,-.0213;2.4244,-2.9888,1.1283;2.2961,-1.6137,1.0859;1.9275,-.9558,-.0421;2.28,-4.8283,-.0122;1.6228,-3.5927,-2.1163;2.7194,-3.4615,2.0657;2.4879,-.9938,1.9586;-.9663,.3307,.0702;-3.5579,-.1111,.0129;2.4488,2.6345,1.1994;2.3997,2.6099,-1.3391;2.662,3.382,-.0817;2.6356,3.2085,2.1154;2.5783,3.1575,-2.2726;2.0206,4.2854,-.0761;1.6994,.5657,-.0364;3.6912,3.7898,-.1064;1.3878,-1.1266,-2.0437;-3.8726,-.4741,1.4392;-3.6307,.3451,2.1323;-4.956,-.6877,1.5398;-3.3264,-1.3729,1.7621;-3.6891,-1.2395,-.9741;-3.3231,-.9537,-1.9714;-3.1384,-2.134,-.6466;-4.7558,-1.5234,-1.0786;-4.1196,1.207,-.4479;-3.8761,2.0215,.2501;-3.7469,1.4841,-1.4451;-5.2246,1.14,-.5109;1.9601,1.3407,-1.3719;1.7937,.9097,-2.3662;2.0268,1.3606,1.2714;1.8656,.9569,2.2784; 0.4110576 0.2606669 0.1877554 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= 364 364 364 364 364 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -922.231347129455 -922.231347129 1 0.8316 7.304839460548e+02 -4.796632138340e+03 1.783373161138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572583848 LenY= 1572447983 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. 0.8316 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11146 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.94D-14 1.00D-09 XBig12= 5.68D+02 1.74D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.94D-14 1.00D-09 XBig12= 5.49D+01 1.23D+00. 111 vectors produced by pass 2 Test12= 3.94D-14 1.00D-09 XBig12= 2.82D+00 4.80D-01. 111 vectors produced by pass 3 Test12= 3.94D-14 1.00D-09 XBig12= 3.86D-02 3.61D-02. 111 vectors produced by pass 4 Test12= 3.94D-14 1.00D-09 XBig12= 5.77D-04 3.70D-03. 111 vectors produced by pass 5 Test12= 3.94D-14 1.00D-09 XBig12= 7.84D-06 3.33D-04. 111 vectors produced by pass 6 Test12= 3.94D-14 1.00D-09 XBig12= 8.06D-08 2.63D-05. 65 vectors produced by pass 7 Test12= 3.94D-14 1.00D-09 XBig12= 7.18D-10 2.58D-06. 18 vectors produced by pass 8 Test12= 3.94D-14 1.00D-09 XBig12= 5.22D-12 2.09D-07. 3 vectors produced by pass 9 Test12= 3.94D-14 1.00D-09 XBig12= 4.00D-14 1.39D-08. 2 vectors produced by pass 10 Test12= 3.94D-14 1.00D-09 XBig12= 3.76D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 865 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.387 -96.441 337.660 2.693 1.527 171.162 336.637 -20.927 304.092 8.264 0.756 207.044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H I C C C C H H H B H H C H H H C H H H C H H H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 0.02557 -0.02063 0.03164 -0.02054 0.02711 -0.03064 -0.00261 0.00092 0.00097 -0.00210 0.00020 0.22302 0.01673 0.01686 -0.00836 -0.00124 -0.00141 0.00556 0.04484 0.00480 -0.00203 -0.02071 0.00232 0.01231 0.00229 -0.02127 0.00218 0.00224 0.01185 -0.02047 0.00237 0.00234 0.01256 -0.02107 0.00087 -0.01736 0.00076 28.75040 -23.18759 35.57382 -23.08713 30.48237 -9.90065 -11.68568 4.10280 4.32348 -9.38511 0.17679 250.71457 18.81163 18.95102 -9.39549 -5.54451 -6.30608 24.87188 64.32065 21.45494 -9.08885 -23.27824 10.37635 55.00386 10.21824 -23.91462 9.73862 9.99868 52.96321 -23.01392 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6 6 6 6 1 1 1 5 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 6 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 126.90040 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 11.00931 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 340.06928 4390.48283 6923.55436 9612.19481 0.9995 0.03144 0.00298 -0.03143 0.99951 -8.5E-4 -0.003 7.5E-4 1.0 asymmetric 1 0.01973 0.01251 0.00901 0.41106 0.26067 0.18776 814924.6 10.88 28.47 31.28 50.60 67.08 95.97 147.33 156.97 219.98 258.84 262.51 272.69 316.85 343.98 358.05 361.89 417.69 499.52 521.82 562.38 563.02 582.75 590.25 653.59 713.08 775.90 816.04 938.24 959.71 985.67 1000.89 1044.71 1121.91 1146.28 1245.83 1270.43 1283.52 1350.71 1351.81 1352.52 1365.60 1379.47 1388.49 1444.50 1451.27 1470.58 1474.42 1475.14 1475.26 1484.41 1494.13 1551.99 1588.79 1601.93 1620.34 1668.73 1680.47 1736.18 1740.75 1746.43 1789.50 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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)|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) 0 2-A -922.2313471 0.831554 0. 0.752585 1.646E-9 7.453E-7 0.3103884 0.3293672 -921.9019799 -921.9010357 -921.9739664 -0.5838752,-1.0699912,1.6538665,-5.0223651,-2.5464186,3.6564112 C01 [X(C14H20B1I1N1)] 1.1612159 -0.8862059 -1.1954001 0.4000518 -0.1006364 -0.11741 0.2587746 0.058743 -0.1803855 2.3867685 -0.3373272 -1.2072891 0.3983567 -0.0908159 -0.2381048 -0.8845104 0.0462238 0.5457498 -0.462063 0.0250793 0.3738084 -0.4095745 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0.025714 0.0125011 -0.0461075 0.0281433 0.037467 0.0227399 -0.0647369 0.0370401 -0.1017097 0.2265945 -0.1173435 -0.3008927 0.0272886 -0.3052712 -0.2416215 -0.1510239 -0.1163636 -0.2713277 0.0428223 0.0208994 -0.0114328 0.0272626 -0.0877376 0.0691525 0.0078251 0.0685836 0.0121412 498.3269781|4.6016392|243.9015788|-101.5775535|60.8654817|255.9801941 0.000000286 -0.000000923 -0.000000911 -0.000000198 -0.000000272 0.000000444 0.000000076 -0.000000352 -0.000000086 0.000000114 0.000000133 0.000000904 0.000000118 -0.000000310 0.000000132 -0.000001407 -0.000000125 0.000001046 0.000000078 -0.000000389 0.000000423 -0.000000092 -0.000000542 0.000000037 0.000000143 0.000000106 0.000000393 0.000000471 0.000000192 0.000000317 -0.000000282 -0.000001087 -0.000000303 0.000000650 0.000000926 0.000000108 -0.000000474 0.000001428 -0.000000249 0.000000397 0.000001295 0.000002540 0.000000529 0.000000795 -0.000002004 0.000000187 0.000000833 -0.000000386 -0.000000390 0.000000326 -0.000000668 -0.000000596 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AuxInfo=1/0/N:15,3,13,14,2,4,36,34,1,5,19,6;22,26,30,12;11/E:(3,4)(5,6)(7,8)(9,10);(1,2,3);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;4.3;/rA:37nC3C3C3C3C3NHHHHI0C3C3C3CHHHBHHCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s15;s1;s12;s22;s22;s22;s12;s26;s26;s26;s12;s30;s30;s30;s14s19;s34;s13s19;s36;/rC:1.5941,-.0312,-2.0617;1.9434,-.9877,-2.9918;2.696,-2.0964,-2.5966;3.0786,-2.183,-1.258;2.7067,-1.1887,-.3735;1.9614,-.1214,-.7562;2.9778,-2.8689,-3.3134;1.615,-.863,-4.024;3.6743,-3.019,-.8903;2.9982,-1.2161,.6739;-.9923,-.0989,.3915;-3.3996,-1.1475,.2501;2.1421,1.8936,2.5012;1.4702,3.4236,.5895;1.8977,3.2915,2.0198;2.4475,1.8046,3.551;1.3136,4.4512,.2389;1.1307,3.7606,2.6673;1.481,.9211,.2683;2.8016,3.9072,2.1936;.9804,.8272,-2.3261;-3.2828,-2.3833,1.1012;-3.0227,-2.1396,2.1419;-4.2533,-2.9194,1.1163;-2.5259,-3.0791,.7095;-3.5733,-1.4039,-1.2226;-3.5214,-.4736,-1.8075;-2.8118,-2.0982,-1.6083;-4.5664,-1.8604,-1.4086;-4.2783,-.0646,.8162;-4.0147,.173,1.8574;-4.2185,.8612,.2252;-5.3354,-.3992,.8072;1.2636,2.3864,-.2393;.9333,2.6344,-1.2549;1.9792,.7937,1.7464;2.1454,-.1687,2.2456; Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C14H20BIN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.87196999999986 AuxInfo=1/0/N:15,3,13,14,2,4,36,34,1,5,19,6;22,26,30,12;11/E:(3,4)(5,6)(7,8)(9,10);(1,2,3);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;4.3;/rA:37nC3C3C3C3C3NHHHHI0C3C3C3CHHHBHHCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s15;s1;s12;s22;s22;s22;s12;s26;s26;s26;s12;s30;s30;s30;s14s19;s34;s13s19;s36;/rC:1.5941,-.0312,-2.0617;1.9434,-.9877,-2.9918;2.696,-2.0964,-2.5966;3.0786,-2.183,-1.258;2.7067,-1.1887,-.3735;1.9614,-.1214,-.7562;2.9778,-2.8689,-3.3134;1.615,-.863,-4.024;3.6743,-3.019,-.8903;2.9982,-1.2161,.6739;-.9923,-.0989,.3915;-3.3996,-1.1475,.2501;2.1421,1.8936,2.5012;1.4702,3.4236,.5895;1.8977,3.2915,2.0198;2.4475,1.8046,3.551;1.3136,4.4512,.2389;1.1307,3.7607,2.6673;1.4809,.9211,.2683;2.8016,3.9072,2.1936;.9804,.8272,-2.3261;-3.2828,-2.3833,1.1012;-3.0227,-2.1396,2.1419;-4.2533,-2.9194,1.1163;-2.5259,-3.0791,.7095;-3.5733,-1.4039,-1.2226;-3.5214,-.4736,-1.8075;-2.8118,-2.0982,-1.6083;-4.5664,-1.8604,-1.4085;-4.2783,-.0646,.8162;-4.0147,.173,1.8574;-4.2185,.8612,.2252;-5.3354,-.3992,.8072;1.2636,2.3864,-.2393;.9333,2.6344,-1.2549;1.9792,.7937,1.7464;2.1454,-.1687,2.2456; chk=35_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 1 1 1 11 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 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 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 1 1 1 3 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 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 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 935 A 826 A 826 1265 935 71 70 1360.5705677536 37 37 37 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 -0.0268837351 0.000000 1.379067 0.000000 2.401112 1.397086 0.000000 2.734890 2.392339 1.394901 0.000000 2.329779 2.734685 2.401321 1.381723 0.000000 1.359249 2.397635 2.797749 2.397857 1.356829 0.000000 3.396152 2.170815 1.090859 2.169214 3.397029 3.888598 0.000000 2.131364 1.090363 2.174267 3.396357 3.824161 3.368764 2.527054 0.000000 3.824456 3.396830 2.172482 1.090458 2.133882 3.368687 2.525673 4.325423 0.000000 3.295297 3.821220 3.400338 2.161788 1.087503 2.078038 4.316324 4.909982 2.480799 0.000000 3.565373 4.566667 5.149991 4.861659 3.931353 3.168875 6.095980 5.184385 5.652168 4.153531 0.000000 5.614969 6.251683 6.794247 6.731539 6.138281 5.550336 7.505624 6.595110 7.405644 6.412226 2.629640 0.000000 4.982520 6.205964 6.497281 5.623776 4.252436 3.834506 7.562386 7.103136 6.163135 3.707077 4.271433 6.710168 0.000000 4.356654 5.701684 6.490359 6.118330 4.871336 3.823564 7.556566 6.299224 6.968216 4.885603 4.302422 6.687702 2.539072 0.000000 5.271788 6.590112 7.139901 6.489077 5.143400 4.399810 8.219521 7.339424 7.172734 4.831274 4.743255 7.134348 1.498513 1.498673 0.000000 5.966673 7.131530 7.285089 6.278933 4.942513 4.743151 8.321231 8.073993 6.670656 4.207809 5.043578 7.334800 1.096960 3.513823 2.204044 0.000000 5.046156 6.357306 7.267876 7.026193 5.841555 4.724257 8.304946 6.819351 7.915298 5.928311 5.103287 7.318501 3.513550 1.096921 2.203947 4.388594 0.000000 6.079233 7.431866 8.028963 7.384342 6.018822 5.242226 9.117674 8.147775 8.067874 5.677081 4.958091 7.103317 2.129818 2.132187 1.108006 2.518094 2.531294 0.000000 2.519649 3.805946 4.334660 3.810110 2.523010 1.538566 5.425238 4.650205 4.655930 2.652196 2.678131 5.300911 2.523641 2.523088 2.976654 3.534258 3.534163 3.733789 0.000000 5.922575 7.182212 7.681141 7.005687 5.706712 5.063266 8.733453 7.925951 7.631801 5.347524 5.804270 8.232992 2.140999 2.140023 1.107334 2.527603 2.516080 1.742899 3.790458 0.000000 1.087867 2.159732 3.400621 3.821571 3.294976 2.080153 4.315774 2.478372 4.910428 4.152898 3.483435 5.451733 5.078316 3.934694 5.079469 6.135779 4.452347 5.793265 2.643888 5.764580 0.000000 6.270544 6.783280 7.035794 6.787658 6.282989 6.005582 7.675934 7.250298 7.264348 6.402768 3.311880 1.505030 7.048458 7.521452 7.738527 7.508347 8.281319 7.725249 5.857104 8.819436 6.342589 0.000000 6.590201 7.234924 7.426975 6.984758 6.329168 6.108481 8.142444 7.820267 7.403893 6.265752 3.369199 2.169154 6.562887 7.317505 7.329624 6.889517 8.115678 7.234676 5.758624 8.395785 6.692576 1.100028 0.000000 7.254809 7.681538 7.921855 7.741767 7.325044 7.067988 8.480194 8.067672 8.178153 7.461937 4.372014 2.149036 8.123002 8.559703 8.787846 8.552386 9.278201 8.718693 6.953377 9.875885 7.299195 1.108817 1.781604 0.000000 5.826073 6.168302 6.258183 6.006989 5.668058 5.570599 6.820510 6.668131 6.403526 5.829880 3.366695 2.169190 7.051783 7.633334 7.865730 7.527173 8.465695 7.999094 5.678977 8.910219 6.063686 1.100177 1.783572 1.781785 0.000000 5.412022 5.808361 6.455386 6.697399 6.340823 5.700447 7.031001 5.921026 7.432775 6.842242 3.312091 1.504929 7.576655 7.212855 7.905216 8.326537 7.765336 7.995759 5.759667 8.973140 5.189600 2.538413 3.487731 2.868660 2.763358 0.000000 5.140860 5.615246 6.474032 6.839852 6.430992 5.593795 7.088420 5.607762 7.687560 7.015260 3.372292 2.168602 7.499560 6.771225 7.628320 8.338526 7.198530 7.719792 5.592637 8.670645 4.714596 3.487757 4.315355 3.881488 3.756994 1.100169 0.000000 4.887667 5.075310 5.595786 5.901346 5.727649 5.236112 6.084488 5.192044 6.590318 6.304144 3.362578 2.168691 7.573847 7.325008 8.024442 8.337253 7.957738 8.255330 5.573613 9.056972 4.842925 2.764890 3.756391 3.189930 2.533024 1.100312 1.783997 0.000000 6.459444 6.756203 7.362814 7.653284 7.377110 6.786926 7.846138 6.785676 8.337893 7.872447 4.372377 2.149615 8.624553 8.267629 8.948826 9.339389 8.782124 8.981470 6.864363 10.026381 6.231602 2.867064 3.881595 2.755759 3.183578 1.108742 1.781728 1.781946 0.000000 6.539799 7.352755 8.026065 7.931810 7.174278 6.435063 8.807392 7.667879 8.653609 7.368456 3.313581 1.505060 6.920658 6.727893 7.131355 7.497291 7.210832 6.878760 5.868677 8.233942 6.190648 2.539387 2.763982 2.870564 3.488445 2.539223 2.761188 3.487787 2.873580 0.000000 6.845428 7.769232 8.367974 8.097588 7.211747 6.529289 9.213392 8.207166 8.766982 7.246491 3.370185 2.169185 6.425060 6.500629 6.686474 6.876813 7.022382 6.324798 5.769539 7.779427 6.548363 2.764447 2.532456 3.188864 3.756354 3.488246 3.754036 4.314691 3.886568 1.099971 0.000000 6.309746 7.192839 8.032536 8.044517 7.247050 6.334047 8.844408 7.420149 8.865498 7.523127 3.370166 2.169365 6.833939 6.249763 6.821673 7.509048 6.594905 6.556282 5.699944 7.901526 5.791318 3.488503 3.756138 3.884316 4.315702 2.764689 2.529767 3.754869 3.193370 1.100015 1.782972 0.000000 7.508939 8.231640 8.886563 8.845438 8.166620 7.467598 9.601525 8.477251 9.535179 8.374622 4.373329 2.148837 8.002482 7.808819 8.210401 8.541579 8.249828 7.910490 6.963962 9.310120 7.156234 2.869879 3.187302 2.759995 3.883867 2.869613 3.183226 3.884597 2.763322 1.108817 1.781713 1.781837 0.000000 3.045617 4.407183 5.263536 5.021076 3.857733 2.653968 6.325156 5.000645 5.954359 4.101319 3.415204 5.871472 2.919665 1.343592 2.514863 4.013227 2.119978 3.217814 1.565896 3.255262 2.620360 6.724323 6.672926 7.773341 6.718049 6.223299 5.790988 6.212486 7.307016 6.151017 6.095585 5.709270 7.238951 0.000000 2.862330 4.142005 5.223734 5.273386 4.305528 2.983305 6.221197 4.512629 6.293388 4.775975 3.726792 5.944920 4.014714 2.076770 3.476439 5.106654 2.382658 4.085526 2.356957 4.123437 2.101274 6.964422 7.069625 7.960327 6.961910 6.051298 5.459773 6.045453 7.104489 6.223782 6.342540 5.645900 7.263067 1.096420 0.000000 3.915491 5.062156 5.265810 4.369865 2.992210 2.664752 6.325679 6.014587 4.935875 2.495616 3.385591 5.910918 1.343878 2.917916 2.514066 2.120746 4.011575 3.220350 1.565083 3.251155 4.193377 6.180415 5.812044 7.281977 6.030682 6.668931 6.670310 6.524621 7.735853 6.384241 6.026991 6.382003 7.470518 2.644214 3.672881 0.000000 4.344693 5.304918 5.240874 4.147705 2.866245 3.007822 6.235968 6.330228 4.505131 2.072391 3.645258 5.973918 2.078101 4.012930 3.476420 2.385162 5.105087 4.080078 2.353542 4.128670 4.821828 5.973202 5.532173 7.055816 5.714100 6.801316 6.973790 6.568834 7.827126 6.581678 6.181818 6.755895 7.621349 3.671640 4.645444 1.096820 0.000000 C14H20BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.87196999999986 AuxInfo=1/0/N:15,3,13,14,2,4,36,34,1,5,19,6;22,26,30,12;11/E:(3,4)(5,6)(7,8)(9,10);(1,2,3);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;4.3;/rA:37nC3C3C3C3C3NHHHHI0C3C3C3CHHHBHHCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s15;s1;s12;s22;s22;s22;s12;s26;s26;s26;s12;s30;s30;s30;s14s19;s34;s13s19;s36;/rC:1.701,-1.6869,-1.1654;1.8224,-3.0604,-1.1859;2.1849,-3.7417,-.0213;2.4244,-2.9888,1.1283;2.2961,-1.6137,1.0859;1.9275,-.9558,-.0421;2.28,-4.8283,-.0122;1.6228,-3.5927,-2.1163;2.7194,-3.4615,2.0657;2.4879,-.9938,1.9586;-.9663,.3307,.0702;-3.5579,-.1111,.0129;2.4488,2.6345,1.1994;2.3997,2.6099,-1.3391;2.662,3.382,-.0817;2.6356,3.2085,2.1154;2.5783,3.1575,-2.2726;2.0206,4.2854,-.0761;1.6994,.5657,-.0364;3.6912,3.7898,-.1064;1.3878,-1.1266,-2.0437;-3.8726,-.4741,1.4392;-3.6307,.3451,2.1323;-4.956,-.6877,1.5398;-3.3264,-1.3729,1.7621;-3.6891,-1.2395,-.9741;-3.3231,-.9537,-1.9714;-3.1384,-2.134,-.6466;-4.7558,-1.5234,-1.0786;-4.1196,1.207,-.4479;-3.8761,2.0215,.2501;-3.7469,1.4841,-1.4451;-5.2246,1.14,-.5109;1.9601,1.3407,-1.3719;1.7937,.9097,-2.3662;2.0268,1.3606,1.2714;1.8656,.9569,2.2784; 0.4110576 0.2606669 0.1877554 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= 914 914 914 914 914 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -922.592535752583 -922.746529908219 -0.153994155636 -922.906353370920 -0.159823462702 -922.906617955348 -0.000264584428 -922.906672230818 -0.000054275469 -922.906682186419 -0.000009955601 -922.906684227231 -0.000002040812 -922.906685197376 -0.000000970144 -922.906686151239 -0.000000953863 -922.906687039173 -0.000000887934 -922.906687589111 -0.000000549938 -922.906687714195 -0.000000125084 -922.906687726828 -0.000000012633 -922.906687731615 -0.000000004788 -922.906687732591 -0.000000000976 -922.906687732940 -0.000000000349 -922.906687733062 -0.000000000121 -922.906687733072 -0.000000000011 -922.906687733102 -0.000000000030 -922.906687733 19 0.8284 7.348858223590e+02 -4.802329172688e+03 1.783992978577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571095418 LenY= 1570220258 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. 0.8284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H I C C C C H H H B H H C H H H C H H H C H H H C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 0.00883 -0.01015 0.01077 -0.01000 0.00980 -0.01624 -0.00243 0.00084 0.00089 -0.00195 0.00074 0.13188 0.00615 0.00617 -0.00561 -0.00112 -0.00131 0.00580 0.02044 0.00498 -0.00187 -0.01394 0.00246 0.01333 0.00241 -0.01448 0.00229 0.00236 0.01279 -0.01373 0.00250 0.00247 0.01359 -0.01172 0.00084 -0.00909 0.00072 9.92635 -11.41109 12.10288 -11.23853 11.02248 -5.24791 -10.87312 3.74145 3.98848 -8.70848 0.66967 148.25743 6.90992 6.93220 -6.30331 -5.02859 -5.85876 25.91175 29.31640 22.27266 -8.36114 -15.67189 10.99043 59.58338 10.77001 -16.28009 10.25172 10.53169 57.18454 -15.43003 11.18781 11.02752 60.76597 -13.17225 3.73689 -10.21943 3.21997 3.54197 -4.07176 4.31861 -4.01019 3.93310 -1.87259 -3.87980 1.33504 1.42319 -3.10740 0.23895 52.90194 2.46563 2.47358 -2.24918 -1.79433 -2.09055 9.24596 10.46082 7.94744 -2.98346 -5.59212 3.92166 21.26083 3.84301 -5.80914 3.65807 3.75797 20.40487 -5.50582 3.99209 3.93489 21.68281 -4.70019 1.33341 -3.64655 1.14896 3.31107 -3.80633 4.03709 -3.74877 3.67670 -1.75052 -3.62688 1.24801 1.33041 -2.90484 0.22338 49.45335 2.30490 2.31233 -2.10256 -1.67736 -1.95427 8.64323 9.77890 7.42936 -2.78898 -5.22758 3.66601 19.87488 3.59249 -5.43046 3.41961 3.51299 19.07471 -5.14691 3.73185 3.67838 20.26935 -4.39379 1.24649 -3.40883 1.07407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.122395 -0.058740 0.161045 -0.060271 0.123091 -0.083011 0.000057 -0.001692 -0.002015 -0.000755 -0.073575 0.704417 0.069461 0.069698 0.002034 -0.000613 -0.000752 -0.001402 0.133644 0.000217 -0.000062 -0.006598 -0.004624 0.000581 -0.004794 -0.008573 -0.004291 -0.004052 -0.000641 -0.002564 -0.004338 -0.004710 0.002743 -0.041499 -0.001466 -0.043962 -0.001592 -0.067551 0.033962 -0.084855 0.035365 -0.070177 0.047068 0.011624 0.002724 0.003111 -0.003430 0.036458 -0.337002 -0.024778 -0.024642 -0.000941 -0.001935 -0.002157 0.002064 -0.064071 0.000199 -0.003808 -0.006158 -0.006035 -0.004610 -0.000772 0.006544 -0.003441 0.008659 0.001536 0.008282 0.010646 0.003734 0.001827 0.022128 0.001898 0.021981 0.001919 -0.054843 0.024777 -0.076190 0.024906 -0.052914 0.035943 -0.011681 -0.001033 -0.001096 0.004185 0.037117 -0.367415 -0.044683 -0.045056 -0.001093 0.002548 0.002909 -0.000662 -0.069574 -0.000416 0.003870 0.012756 0.010659 0.004029 0.005565 0.002028 0.007731 -0.004606 -0.000896 -0.005719 -0.006307 0.000976 -0.004571 0.019371 -0.000432 0.021981 -0.000327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.015832 -0.010062 0.020359 -0.010701 0.025441 0.042010 -0.001134 -0.001347 -0.000084 0.001391 -0.016656 0.181803 -0.050354 -0.052057 -0.001078 -0.000573 -0.000847 -0.000607 0.017066 0.001955 -0.001791 0.002224 -0.000674 0.002113 0.000057 0.004373 -0.000863 -0.001850 0.004003 -0.011604 -0.003087 -0.001336 -0.005677 0.019384 0.001145 0.018547 0.001296 -0.053026 0.023761 -0.065739 0.024778 -0.063867 0.023234 -0.003175 0.000345 0.000277 0.000328 -0.001524 0.022443 0.000429 -0.002636 -0.000396 0.002326 -0.002105 0.000065 -0.003692 0.000022 0.001343 -0.008849 -0.001183 -0.005356 0.000972 0.003992 -0.000624 -0.001357 0.002984 0.004167 -0.000854 0.002026 0.002381 0.004026 -0.001015 -0.001728 0.000861 -0.006106 -0.000450 -0.005555 0.005690 -0.006585 -0.012744 -0.000508 -0.001975 0.002097 0.007210 0.000646 0.003913 0.001427 -0.000446 0.000065 0.005426 -0.005396 -0.000046 -0.000559 -0.000035 -0.005970 -0.006317 0.002996 -0.003048 -0.008039 0.012294 0.006819 0.005459 0.005882 -0.006156 0.001214 -0.008462 -0.002812 -0.000081 -0.003028 0.002877 0.002908 0.153 0.6435 0.75 -0.2325 0.761 -0.6056 0.9605 0.0817 -0.2661 -0.0709 -0.0675 0.1384 -9.514 -9.062 18.576 -3.395 -3.233 6.628 -3.174 -3.023 6.196 1 C 13 0.963 0.0958 -0.2517 0.1772 0.4782 0.8602 -0.2028 0.873 -0.4436 -0.066 0.0294 0.0365 -8.85 3.948 4.902 -3.158 1.409 1.749 -2.952 1.317 1.635 2 C 13 0.247 0.042 0.9681 -0.0874 0.996 -0.0209 0.9651 0.0795 -0.2496 -0.0932 -0.0865 0.1797 -12.507 -11.611 24.118 -4.463 -4.143 8.606 -4.172 -3.873 8.045 3 C 13 0.9585 0.1133 -0.2617 0.2852 -0.3912 0.875 0.0032 0.9133 0.4072 -0.0683 0.0304 0.0379 -9.165 4.084 5.081 -3.27 1.457 1.813 -3.057 1.362 1.695 4 C 13 0.3046 -0.6678 0.6792 0.1227 0.7346 0.6673 0.9445 0.1199 -0.3057 -0.0751 -0.0719 0.147 -10.076 -9.649 19.725 -3.595 -3.443 7.038 -3.361 -3.219 6.58 5 C 13 0.9404 -0.2842 -0.1869 0.2497 0.2036 0.9467 0.231 0.9369 -0.2624 -0.1003 0.0393 0.061 -3.869 1.517 2.352 -1.381 0.541 0.839 -1.291 0.506 0.785 6 N 14 0.2476 0.032 0.9683 0.9643 0.0891 -0.2495 -0.0943 0.9955 -0.0088 -0.0125 8.0E-4 0.0117 -6.674 0.413 6.261 -2.382 0.147 2.234 -2.226 0.138 2.089 7 H 1 0.7948 0.4019 0.4547 -0.558 0.1893 0.808 -0.2386 0.8959 -0.3747 -0.0022 -0.0017 0.0039 -1.161 -0.925 2.086 -0.414 -0.33 0.744 -0.387 -0.309 0.696 8 H 1 0.7381 0.2547 -0.6248 0.6747 -0.2851 0.6808 0.0047 0.9241 0.3822 -0.0023 -0.0017 0.004 -1.215 -0.907 2.122 -0.434 -0.324 0.757 -0.405 -0.302 0.708 9 H 1 -0.1423 0.8522 -0.5036 0.9841 0.0671 -0.1646 0.1064 0.519 0.8481 -0.0079 -7.0E-4 0.0086 -4.228 -0.381 4.609 -1.509 -0.136 1.645 -1.41 -0.127 1.537 10 H 1 0.9892 0.1464 0.0125 0.0433 -0.3719 0.9273 -0.1403 0.9167 0.3742 -0.0761 0.0368 0.0393 -8.176 3.954 4.221 -2.917 1.411 1.506 -2.727 1.319 1.408 11 I 127 0.0852 -0.6006 0.795 -0.1453 0.7819 0.6063 0.9857 0.1671 0.0206 -0.368 -0.3677 0.7357 -49.378 -49.348 98.726 -17.619 -17.609 35.228 -16.471 -16.461 32.931 12 C 13 0.3495 0.8072 -0.4756 0.1903 0.4359 0.8797 0.9174 -0.398 -0.0013 -0.0474 -0.0439 0.0913 -6.363 -5.889 12.252 -2.271 -2.101 4.372 -2.123 -1.964 4.087 13 C 13 0.3757 0.8316 0.409 -0.1523 -0.38 0.9124 0.9141 -0.4051 -0.0162 -0.0484 -0.0444 0.0928 -6.493 -5.962 12.455 -2.317 -2.127 4.444 -2.166 -1.989 4.154 14 C 13 0.3247 0.8877 0.3264 -0.0 -0.3451 0.9385 0.9458 -0.3047 -0.1121 -0.0013 -0.0011 0.0024 -0.176 -0.15 0.326 -0.063 -0.053 0.116 -0.059 -0.05 0.109 15 C 13 0.315 0.7652 -0.5615 0.9214 -0.3884 -0.0123 0.2275 0.5135 0.8274 -0.0062 -4.0E-4 0.0066 -3.282 -0.215 3.497 -1.171 -0.077 1.248 -1.095 -0.072 1.167 16 H 1 0.3266 0.7788 0.5355 0.9271 -0.3743 -0.021 -0.1841 -0.5033 0.8443 -0.0062 -4.0E-4 0.0066 -3.32 -0.193 3.513 -1.185 -0.069 1.254 -1.107 -0.064 1.172 17 H 1 0.9839 0.1662 -0.0662 0.0619 0.0307 0.9976 -0.1678 0.9856 -0.02 -0.0015 -7.0E-4 0.0022 -0.805 -0.352 1.157 -0.287 -0.125 0.413 -0.269 -0.117 0.386 18 H 1 0.0131 0.0599 0.9981 -0.0863 0.9945 -0.0585 0.9962 0.0854 -0.0182 -0.0697 -0.0655 0.1352 -11.926 -11.218 23.144 -4.256 -4.003 8.258 -3.978 -3.742 7.72 19 B 11 -0.705 0.7085 0.0304 0.024 -0.019 0.9995 0.7088 0.7054 -0.0036 -0.0017 -4.0E-4 0.0022 -0.933 -0.221 1.154 -0.333 -0.079 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3.72193 3.72420 3.72956 3.73863 3.75723 3.76144 3.77565 3.79317 3.79779 3.79822 3.80185 3.80752 3.81412 3.81889 3.82010 3.83474 3.84256 3.85047 3.86542 3.87221 3.87562 3.87919 3.88411 3.88885 3.89601 3.90128 3.90741 3.92426 3.93786 3.93892 3.94227 3.95624 3.97598 3.97940 3.98535 3.99015 3.99747 4.00917 4.01796 4.02156 4.02718 4.02978 4.03493 4.03780 4.04830 4.06495 4.07391 4.07888 4.08118 4.09210 4.09777 4.09934 4.11077 4.11658 4.11935 4.13125 4.13521 4.13998 4.14604 4.16130 4.17939 4.18309 4.18791 4.19656 4.21245 4.21392 4.22613 4.22671 4.23113 4.23507 4.23622 4.25481 4.27478 4.28173 4.29161 4.29351 4.29445 4.29818 4.30855 4.31959 4.33169 4.33587 4.33913 4.33976 4.34813 4.35450 4.36793 4.40779 4.41731 4.42490 4.42675 4.42954 4.43529 4.44575 4.46325 4.46454 4.47279 4.48851 4.48929 4.49483 4.49803 4.52190 4.52796 4.54798 4.55744 4.57442 4.59430 4.61596 4.62717 4.63122 4.64524 4.64556 4.66345 4.67341 4.68660 4.69373 4.71220 4.71955 4.72579 4.72626 4.73461 4.76036 4.76631 4.79302 4.79328 4.79575 4.80371 4.80896 4.81840 4.82276 4.82946 4.83773 4.85731 4.85931 4.86051 4.86446 4.87943 4.90970 4.92741 4.92785 4.93179 4.98517 4.99047 4.99891 5.00147 5.01430 5.01502 5.02172 5.05223 5.06022 5.07373 5.09235 5.10291 5.12063 5.13770 5.14104 5.15284 5.16672 5.17157 5.17296 5.19613 5.23611 5.25075 5.25679 5.27564 5.27722 5.27807 5.30096 5.30291 5.30518 5.30576 5.31887 5.34375 5.34559 5.35475 5.37857 5.39120 5.39683 5.40586 5.42942 5.43073 5.43155 5.44573 5.44595 5.45527 5.46159 5.46745 5.46881 5.46952 5.48402 5.49638 5.51211 5.54492 5.57025 5.59093 5.59958 5.60210 5.60790 5.62839 5.63196 5.64915 5.68805 5.73055 5.73294 5.74516 5.74596 5.75875 5.76580 5.77242 5.78507 5.79485 5.80821 5.82207 5.82329 6.05049 6.07417 6.13596 6.16195 6.21431 6.24306 6.28195 6.81082 15.77943 22.82572 22.84241 23.00532 23.05036 23.20684 23.23844 23.42401 23.46887 23.52617 23.65373 23.65507 23.71527 23.84825 23.86735 33.03241 34.92000 34.94126 35.27796 43.38116 119.89664 2-A. 2.5122 -4.1629 -0.1430 4.8643 -121.1183 -107.6481 -118.7905 -6.4173 2.4634 0.3994 -5.2660 8.2042 -2.9382 -6.4173 2.4634 0.3994 -87.8479 -30.3506 1.4561 31.3664 -5.1673 12.0673 -1.8232 -9.3947 0.4010 -5.7183 -4840.8553 -2519.6170 -817.4813 -24.2514 27.9183 -107.6963 7.6347 14.1371 4.2861 -1197.3576 -933.1692 -573.8854 -23.8267 9.3752 -38.4302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-922.9066877 S2=0.828388 S2-1=0. S2A=0.752313 RMSD=5.343e-09 Dipole=1.2126848,-0.8732512,-1.1955556 Quadrupole=-1.0855136,-0.879202,1.9647157,-5.4753038,-2.604482,3.8975183 PG=C01 [X(C14H20B1I1N1)] 0 1.5940651947 -0.0312384796 -2.0617357451 0 1.9433946129 -0.9876975607 -2.9917788742 0 2.6960453916 -2.0963965032 -2.5966180738 0 3.0785519727 -2.1829597051 -1.2579823813 0 2.706735456 -1.1886814947 -0.3734935776 0 1.9613974023 -0.1214375905 -0.7561753863 0 2.9778389486 -2.8688956356 -3.313423664 0 1.6149743003 -0.8629834303 -4.0239987427 0 3.6742694023 -3.0190445319 -0.8903131591 0 2.998194308 -1.2160939368 0.6738664097 0 -0.9922794893 -0.0988723631 0.3914526607 0 -3.3996470169 -1.1474978257 0.2501208474 0 2.1420700719 1.8936436428 2.501161303 0 1.4701520644 3.4236347955 0.5894764629 0 1.8977328622 3.2915368548 2.0197716292 0 2.4474676348 1.8045951248 3.5509826731 0 1.3136469137 4.4511792499 0.2389138962 0 1.1307328714 3.760649791 2.6673212258 0 1.480950456 0.9211003054 0.2682609987 0 2.8015992969 3.907170208 2.1935778602 0 0.9804024334 0.8272343525 -2.3261142467 0 -3.2827718912 -2.3832662612 1.1011980188 0 -3.0227355912 -2.1396195424 2.1419091559 0 -4.2532675576 -2.9193505815 1.1162758287 0 -2.5258994018 -3.0790535621 0.7095166446 0 -3.5732902997 -1.4039269042 -1.222598903 0 -3.5214165189 -0.4735698705 -1.8075061451 0 -2.8117751517 -2.0981866037 -1.6083240565 0 -4.5664489408 -1.8603996807 -1.4085504159 0 -4.2783427644 -0.0646212312 0.8162280145 0 -4.0147453668 0.1730169977 1.8573724166 0 -4.2185163741 0.8612280347 0.2252475834 0 -5.3354274706 -0.3992342309 0.8072152206 0 1.2636122249 2.3864384889 -0.2392597066 0 0.9333090091 2.6343550131 -1.2549236907 0 1.9791740145 0.7937000369 1.746444986 0 2.1453973422 -0.1686857404 2.2456417023