Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 9-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 37 38 180 (5D, 7F) def2SVP 57 57 C1[X(C4H14BIN)] C1[X(C4H14BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 199.76496999999995 0 2 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-6.7769,-1.5669,-.1328;-6.4088,-2.0173,-1.1948;-6.4443,-2.0041,.9464;-6.7454,.0362,-.1413;.2562,-.3424,-.0022;-1.7309,.2262,.0014;-1.8345,1.7466,-.1696;-2.8947,2.0529,-.1686;-1.3291,2.2801,.6502;-1.3889,2.0769,-1.1206;-2.376,-.1832,1.3315;-3.4392,.1124,1.3386;-2.3258,-1.2717,1.4856;-1.8827,.3037,2.1865;-2.46,-.4686,-1.1556;-2.4118,-1.564,-1.0624;-3.5236,-.1742,-1.1583;-2.0285,-.1914,-2.1294;-7.2042,.3945,-.982;-7.2694,.4035,.6567;-5.8002,.4314,-.1062; /usr/local/CompChem/Gaussian/g16/g16 Output=92_a_tBuI_2.log chk=92_a_tBuI_2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 4 4 4 5 6 6 6 7 7 7 11 11 11 15 15 15 17 2 3 4 19 20 21 6 7 11 15 8 9 10 12 13 14 16 17 18 21 1.2109 1.2109 1.6034 1.0226 1.023 1.0251 2.0669 1.5335 1.5339 1.5339 1.1035 1.101 1.1009 1.1036 1.1005 1.1007 1.1005 1.1036 1.1006 2.58 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 1 1 1 19 19 20 5 5 5 7 7 11 6 6 6 8 8 9 6 6 6 12 12 13 6 6 6 16 16 17 15 4 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 17 21 3 4 4 19 20 21 20 21 21 7 11 15 11 15 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 17 124.321 111.1785 111.1213 110.2381 110.1715 113.7912 106.6004 107.8608 107.8896 109.7262 109.4135 109.3293 109.4486 109.4415 109.4681 109.878 111.4887 111.4958 107.8134 107.8407 108.1797 109.8275 111.4832 111.5333 107.9423 107.9576 107.958 111.4813 109.8178 111.5315 107.9369 107.9631 107.9719 155.7918 135.1657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 2 3 3 3 1 19 20 5 5 5 11 11 11 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 11 11 11 6 16 18 15 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 15 15 15 17 4 4 4 4 4 4 21 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 21 19 20 21 19 20 21 17 17 17 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 4 48.5368 165.9129 -72.7811 -168.5348 -51.1586 70.1473 39.0153 -83.6176 161.584 179.9662 -60.5656 60.4594 -59.9619 59.5062 -179.4687 60.0022 179.4703 -59.5047 -179.6918 -60.0991 60.6644 60.0451 179.6378 -59.5987 -59.9026 59.69 -179.5464 60.1497 179.728 -60.6179 -179.6433 -60.0649 59.5892 -59.6911 59.8872 179.5413 -38.0624 83.659 -159.8671 -118.7539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 188 A 180 A 315 188 408.5592614616 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 90 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00021 0.00143 0.00279 0.00412 0.00424 0.00786 0.01488 0.01809 0.02772 0.03323 0.03788 0.04261 0.04625 0.05167 0.05327 0.05480 0.05725 0.06571 0.06789 0.06987 0.07610 0.08554 0.10992 0.11733 0.12692 0.14308 0.15072 0.15531 0.15598 0.15843 0.15979 0.16008 0.16106 0.16394 0.17715 0.18728 0.19570 0.21468 0.23654 0.23836 0.24758 0.28956 0.29014 0.30169 0.33309 0.33557 0.33563 0.33650 0.33662 0.33815 0.33921 0.34388 0.34809 0.43844 0.43939 0.45406 -2.20958463e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.29424 2.29424 3.03804 1.92901 1.92901 1.94477 4.19387 2.88007 2.87938 2.88007 2.08908 2.07681 2.08185 2.08552 2.07695 2.07695 2.07681 2.08908 2.08185 4.45459 2.15763 1.93412 1.93413 1.93228 1.93229 1.98187 1.87626 1.86824 1.86824 1.87720 1.88514 1.87720 1.93839 1.94439 1.93839 1.88879 1.95317 1.94887 1.87950 1.91061 1.88150 1.88932 1.94992 1.94992 1.88910 1.88910 1.89462 1.95317 1.88879 1.94887 1.87950 1.88150 1.91060 1.76435 1.93638 0.87069 2.94977 -1.23136 -2.94971 -0.87062 1.23143 0.62196 -1.51588 2.75981 -3.11800 -1.04981 1.06117 -1.05865 1.00954 3.12052 1.11208 -3.10291 -0.99193 -3.14157 -1.06316 1.06320 1.08708 -3.11769 -0.99133 -1.08705 0.99137 3.11773 1.04982 3.11801 -1.06117 3.10292 -1.11207 0.99194 -1.00953 1.05867 -3.12051 1.50774 -2.66098 -0.61995 3.04429 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00006 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00021 -0.00001 0.00000 -0.00003 0.00005 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00005 0.00003 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00005 -0.00000 -0.00001 -0.00001 -0.00029 0.00007 0.00020 0.00021 0.00016 0.00014 0.00016 0.00011 -0.00051 -0.00056 -0.00058 -0.00002 -0.00005 -0.00005 0.00002 -0.00002 -0.00001 -0.00005 -0.00008 -0.00007 0.00004 0.00004 0.00001 0.00003 0.00003 0.00000 0.00011 0.00011 0.00008 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00010 -0.00009 0.00009 0.00006 0.00005 -0.00027 0.00000 0.00000 0.00007 -0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00041 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00004 0.00000 -0.00001 -0.00006 -0.00004 0.00006 0.00004 -0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00003 0.00003 -0.00008 -0.00001 0.00000 0.00003 0.00010 -0.00005 -0.00005 -0.00004 -0.00001 -0.00000 0.00001 0.00004 0.00020 0.00023 0.00025 -0.00004 0.00002 0.00001 -0.00008 -0.00002 -0.00003 -0.00001 0.00005 0.00004 -0.00009 -0.00009 -0.00005 -0.00008 -0.00008 -0.00005 -0.00017 -0.00017 -0.00014 -0.00011 -0.00009 -0.00008 -0.00012 -0.00010 -0.00009 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00044 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00062 -0.00001 0.00001 -0.00001 0.00004 -0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00019 0.00002 0.00014 0.00017 0.00016 0.00014 0.00017 0.00016 -0.00031 -0.00032 -0.00032 -0.00006 -0.00003 -0.00003 -0.00006 -0.00003 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00006 -0.00010 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 -0.00009 -0.00009 -0.00008 0.00007 0.00009 0.00008 0.00017 2.29424 2.29424 3.03805 1.92901 1.92901 1.94477 4.19388 2.88006 2.87938 2.88005 2.08907 2.07681 2.08186 2.08552 2.07695 2.07695 2.07681 2.08907 2.08186 4.45521 2.15762 1.93413 1.93412 1.93231 1.93229 1.98184 1.87626 1.86823 1.86824 1.87720 1.88513 1.87719 1.93840 1.94440 1.93839 1.88879 1.95317 1.94886 1.87952 1.91059 1.88150 1.88932 1.94993 1.94991 1.88910 1.88910 1.89463 1.95319 1.88879 1.94884 1.87949 1.88149 1.91063 1.76416 1.93641 0.87083 2.94994 -1.23120 -2.94956 -0.87046 1.23159 0.62165 -1.51620 2.75949 -3.11806 -1.04984 1.06114 -1.05872 1.00950 3.12048 1.11202 -3.10294 -0.99196 3.14157 -1.06321 1.06316 1.08703 -3.11774 -0.99137 -1.08711 0.99130 3.11767 1.04971 3.11790 -1.06127 3.10282 -1.11218 0.99184 -1.00962 1.05857 -3.12060 1.50781 -2.66089 -0.61986 3.04446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000504 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.180843e-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 1 1 1 4 4 4 5 6 6 6 7 7 7 11 11 11 15 15 15 17 2 3 4 19 20 21 6 7 11 15 8 9 10 12 13 14 16 17 18 21 1.2141 1.2141 1.6077 1.0208 1.0208 1.0291 2.2193 1.5241 1.5237 1.5241 1.1055 1.099 1.1017 1.1036 1.0991 1.0991 1.099 1.1055 1.1017 2.3573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 19 19 20 5 5 5 7 7 11 6 6 6 8 8 9 6 6 6 12 12 13 6 6 6 16 16 17 15 4 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 17 21 3 4 4 19 20 21 20 21 21 7 11 15 11 15 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 17 123.6229 110.8169 110.8173 110.7112 110.7119 113.5526 107.5015 107.0424 107.0421 107.5559 108.0105 107.5554 111.0617 111.4054 111.0617 108.2195 111.9086 111.662 107.6873 109.4699 107.8018 108.2502 111.7222 111.7223 108.2375 108.2374 108.554 111.9085 108.2197 111.6618 107.6876 107.802 109.4696 101.0898 110.9466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 2 3 3 3 1 19 20 5 5 5 11 11 11 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 11 11 11 6 16 18 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 15 15 15 4 4 4 4 4 4 21 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 19 20 21 19 20 21 17 17 17 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 49.8867 169.0094 -70.5518 -169.0057 -49.883 70.5557 35.6358 -86.8532 158.1255 -178.6483 -60.1498 60.8008 -60.6563 57.8421 178.7927 63.7177 -177.7838 -56.8333 180.0013 -60.9144 60.9171 62.2853 -178.6304 -56.7989 -62.2833 56.801 178.6326 60.1501 178.6489 -60.8006 177.7844 -63.7168 56.8338 -57.8416 60.6572 -178.7922 86.3869 -152.463 -35.5203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0114179097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-6.7769,-1.5669,-.1328;-6.4088,-2.0173,-1.1948;-6.4443,-2.0041,.9464;-6.7454,.0362,-.1413;.2562,-.3424,-.0022;-1.731,.2262,.0014;-1.8345,1.7466,-.1696;-2.8947,2.0529,-.1686;-1.3291,2.2801,.6502;-1.3889,2.0769,-1.1206;-2.376,-.1832,1.3315;-3.4392,.1124,1.3386;-2.3258,-1.2717,1.4856;-1.8827,.3037,2.1865;-2.46,-.4686,-1.1556;-2.4118,-1.564,-1.0624;-3.5236,-.1742,-1.1583;-2.0285,-.1914,-2.1295;-7.2042,.3945,-.982;-7.2695,.4035,.6567;-5.8002,.4314,-.1062; 0.000000 1.210917 0.000000 1.210928 2.141539 0.000000 1.603364 2.332371 2.331605 0.000000 7.140087 6.974951 6.968390 7.013235 0.000000 5.356728 5.324148 5.299363 5.020076 2.066947 0.000000 5.950385 6.011801 6.046766 5.200275 2.960319 1.533480 0.000000 5.308070 5.474373 5.504791 4.346962 3.961527 2.172562 1.103501 0.000000 6.714969 6.904732 6.678917 5.915946 3.133103 2.191064 1.101015 1.781379 0.000000 6.578970 6.478197 6.817922 5.815108 3.132149 2.191079 1.100917 1.781610 1.783428 0.000000 4.840064 5.099942 4.473834 4.616152 2.955116 1.533889 2.504146 2.742220 2.761898 3.477801 0.000000 4.015549 4.446560 3.696490 3.623047 3.957394 2.172348 2.742290 2.516684 3.102482 3.756366 1.103596 0.000000 4.745369 4.940790 4.217787 4.887774 3.121480 2.190942 3.477220 3.756745 3.782367 4.345417 1.100468 1.782474 0.000000 5.729840 6.107856 5.260444 5.397795 3.127776 2.191735 2.763290 3.103349 2.563770 3.784847 1.100686 1.782823 1.780296 0.000000 4.570325 4.241817 4.759323 4.432633 2.953671 1.533948 2.504084 2.742453 3.477809 2.761849 2.504829 2.741772 2.763842 3.478442 0.000000 4.462997 4.024800 4.526645 4.710560 3.120048 2.190974 3.477171 3.756926 4.345422 3.782318 2.763842 3.103373 2.566158 3.784714 1.100473 0.000000 3.684429 3.423852 4.038416 3.385038 3.956237 2.172267 2.742217 2.516926 3.756327 3.102516 2.741508 2.514615 3.103073 3.756121 1.103584 1.782406 0.000000 5.331571 4.836764 5.678572 5.123833 3.125386 2.191717 2.763075 3.103577 3.784724 2.563612 3.478360 3.756271 3.784669 4.346735 1.100625 1.780309 1.782926 0.000000 2.179631 2.548492 3.170080 1.022586 7.560477 5.563425 5.596526 4.688676 6.382525 6.055323 5.384919 4.431632 5.715250 6.194033 4.825175 5.177786 3.728434 5.333629 0.000000 2.179087 3.166933 2.561516 1.022969 7.591213 5.579951 5.659055 4.747670 6.229750 6.367086 4.974474 3.901298 5.285199 5.600652 5.213064 5.515783 4.202315 5.965270 1.640080 0.000000 2.224357 2.748038 2.730313 1.025125 6.106539 4.075826 4.178521 3.327933 4.897013 4.816209 3.764278 2.786244 4.184008 4.540887 3.614981 4.046912 2.580009 4.325167 1.655171 1.655783 0.000000 C4H14BIN(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 0 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-5.1477,-1.2376,.0245;-4.8145,-1.7309,-1.03;-4.8089,-1.6535,1.1102;-5.065,.3626,-.0327;1.9222,-.2397,-.0085;-.0453,.3932,.0138;-.1033,1.9105,-.2009;-1.1529,2.2511,-.19;.4345,2.4511,.5933;.3345,2.1979,-1.1693;-.6777,.0444,1.367;-1.7306,.3746,1.3843;-.6595,-1.0401,1.5528;-.153,.5399,2.198;-.818,-.3112,-1.1085;-.8032,-1.4044,-.9833;-1.8715,.0175,-1.1008;-.3964,-.0771,-2.0978;-5.528,.7108,-.8754;-5.5618,.7702,.7632;-4.1072,.7277,-.0266; 3.1932172 0.3864895 0.3749368 -14.54458 -10.35789 -10.31148 -10.30818 -10.30737 -6.94961 -6.80930 -4.97193 -4.95704 -4.95703 -2.00646 -2.00145 -2.00144 -1.98865 -1.98865 -1.05542 -0.93702 -0.79492 -0.79275 -0.78403 -0.65404 -0.65032 -0.63670 -0.61377 -0.55564 -0.54383 -0.54333 -0.49248 -0.49094 -0.46163 -0.44090 -0.43575 -0.43486 -0.40279 -0.37454 -0.32891 -0.32875 -0.19469 0.05435 0.06809 0.11993 0.15791 0.16196 0.17792 0.17974 0.18817 0.19143 0.21996 0.22448 0.24594 0.24852 0.25872 0.26043 0.26994 0.27676 0.28459 0.28495 0.33343 0.36013 0.39508 0.41535 0.42588 0.43531 0.45058 0.45553 0.45732 0.48213 0.50090 0.50269 0.53197 0.54234 0.57187 0.57576 0.59661 0.61242 0.66723 0.66976 0.67766 0.70564 0.70994 0.71642 0.72528 0.73120 0.73143 0.73527 0.77207 0.77673 0.79536 0.79955 0.80180 0.80806 0.80978 0.84077 0.84937 0.85476 0.86655 0.88340 0.90471 0.96194 1.03692 1.06959 1.08098 1.08554 1.16519 1.16866 1.19803 1.23573 1.23661 1.32485 1.33443 1.34461 1.45097 1.45909 1.54260 1.54492 1.55604 1.59649 1.60711 1.61164 1.61430 1.65209 1.65466 1.68092 1.78805 1.81927 1.82241 1.85652 1.86157 1.88345 1.88979 1.90107 1.90401 1.91523 1.92351 1.93588 1.98055 1.98465 1.99251 1.99569 2.04829 2.06795 2.06816 2.11966 2.19956 2.21497 2.21888 2.22249 2.24594 2.25853 2.26078 2.42125 2.45824 2.46683 2.48622 2.51403 2.59461 2.59771 2.65126 2.66804 2.67225 2.69024 2.69093 2.77637 2.80640 2.86230 2.91719 2.92060 2.96302 2.99470 3.00439 3.00634 3.03850 3.12246 3.12367 3.32922 3.33419 18.87928 18.88117 19.37563 56.63128 -14.54499 -10.35789 -10.31148 -10.30817 -10.30736 -6.94961 -6.80203 -4.97193 -4.95704 -4.95703 -2.00646 -2.00145 -2.00144 -1.98865 -1.98865 -1.05385 -0.93701 -0.79490 -0.79272 -0.78402 -0.64963 -0.64954 -0.63662 -0.59681 -0.55564 -0.54381 -0.54332 -0.49247 -0.49091 -0.46160 -0.43574 -0.43498 -0.42777 -0.40278 -0.36639 -0.32891 -0.32875 0.05363 0.06461 0.07338 0.11969 0.15710 0.16186 0.17799 0.17920 0.18786 0.19109 0.21995 0.22406 0.24846 0.24983 0.26018 0.26066 0.27005 0.27858 0.29187 0.29643 0.33618 0.36202 0.39775 0.42606 0.43036 0.44967 0.45091 0.46021 0.46966 0.49808 0.50093 0.50684 0.53197 0.54553 0.57470 0.58095 0.59986 0.61326 0.66835 0.67087 0.67920 0.70618 0.70998 0.71639 0.72530 0.73130 0.73143 0.73569 0.77193 0.77686 0.79905 0.80138 0.80319 0.81202 0.81513 0.84080 0.85323 0.85620 0.86832 0.88542 0.90775 0.96660 1.03749 1.08263 1.09498 1.10162 1.16531 1.16868 1.20762 1.23581 1.23684 1.33085 1.33489 1.36787 1.45910 1.48085 1.54261 1.54494 1.57626 1.59784 1.60733 1.61169 1.61446 1.65210 1.65481 1.68092 1.78833 1.81928 1.82357 1.86024 1.86888 1.88350 1.89019 1.90109 1.90462 1.91553 1.93591 1.94115 1.98250 1.98876 1.99256 1.99628 2.05058 2.06817 2.07152 2.12503 2.20812 2.21513 2.21901 2.22333 2.25083 2.25865 2.26082 2.42125 2.45872 2.46684 2.48740 2.51403 2.59462 2.59772 2.65888 2.66811 2.68072 2.69030 2.69102 2.77638 2.80801 2.86597 2.91728 2.92062 2.96304 2.99637 3.00441 3.00654 3.03857 3.12247 3.12369 3.32954 3.33493 18.87928 18.88117 19.37563 56.63128 2-A. -0.8965 6.1149 -0.1790 6.1828 -76.4658 -73.5330 -68.7723 -30.8920 1.0671 0.0696 -3.5421 -0.6093 4.1514 -30.8920 1.0671 0.0696 174.1802 12.1454 -1.6376 63.4749 164.0578 -6.0123 35.7890 5.5383 0.0856 -0.2011 -3507.4955 -423.8508 -275.0470 -1035.3295 31.1402 -148.2978 0.8809 4.2643 0.0063 -727.0762 -559.2719 -115.5007 2.4132 0.5497 -51.4924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-6.2834,-.3299,.5289;-5.9557,-1.4758,.298;-5.9224,.288,1.5097;-6.1631,.5763,-.7935;-.166,.6021,-.9962;-2.0949,.0056,-.0748;-2.8333,1.2813,.3124;-3.7861,.9962,.7953;-2.2615,1.8838,1.032;-3.0414,1.9132,-.5657;-1.788,-.8435,1.1526;-2.7449,-1.1425,1.6141;-1.2339,-1.7552,.8884;-1.2061,-.2845,1.8988;-2.8727,-.7939,-1.1134;-2.3293,-1.6961,-1.4275;-3.8261,-1.1179,-.6572;-3.0814,-.1955,-2.0145;-6.6312,.1281,-1.5822;-6.6056,1.485,-.65;-5.1917,.756,-1.0819; 0.000000 1.214060 0.000000 1.214058 2.140138 0.000000 1.607664 2.333623 2.333628 0.000000 6.373190 6.285928 6.286037 6.000568 0.000000 4.245135 4.152030 4.152156 4.170472 2.219302 0.000000 3.813911 4.165436 3.458671 3.578742 3.047715 1.524067 0.000000 2.840117 3.326445 2.361331 2.889800 4.058265 2.144400 1.105492 0.000000 4.618370 5.047037 4.022060 4.501611 3.185535 2.186439 1.098999 1.779932 0.000000 4.091481 4.552394 3.904932 3.403526 3.189430 2.185408 1.101670 1.802126 1.778139 0.000000 4.567466 4.301113 4.301291 4.994485 3.055827 1.523705 2.512677 2.739410 2.770744 3.481836 0.000000 3.789352 3.486007 3.486219 4.520506 4.062965 2.143094 2.752599 2.515597 3.119412 3.765163 1.103607 0.000000 5.259131 4.766718 5.151947 5.706281 3.201376 2.183861 3.479970 3.753941 3.784016 4.340339 1.099074 1.784688 0.000000 5.259105 5.151734 4.766854 5.706290 3.201404 2.183861 2.759777 3.084503 2.562573 3.777855 1.099074 1.784687 1.784564 0.000000 3.813910 3.458605 4.165552 3.578672 3.047705 1.524065 2.518138 2.771587 3.485162 2.767137 2.512676 2.752581 2.759792 3.479969 0.000000 4.618364 4.021991 5.047168 4.501513 3.185523 2.186437 3.485162 3.783018 4.343906 3.778480 2.770737 3.119377 2.562583 3.784019 1.098999 0.000000 2.840108 2.361261 3.326565 2.889697 4.058259 2.144401 2.771581 2.565215 3.783017 3.132323 2.739419 2.515588 3.084542 3.753939 1.105492 1.779935 0.000000 4.091488 3.904927 4.552468 3.403459 3.189413 2.185404 2.767137 3.132336 3.778478 2.558784 3.481834 3.765151 3.777863 4.340337 1.101670 1.778142 1.802123 0.000000 2.188002 2.561999 3.176066 1.020787 6.508979 4.781790 4.398090 3.807987 5.386167 4.136000 5.646197 5.189761 6.227436 6.459053 3.898273 4.675210 3.205694 3.590677 0.000000 2.188010 3.176073 2.561995 1.020787 6.509005 4.781826 3.898386 3.205852 4.675375 3.590754 5.646261 5.189839 6.459099 6.227522 4.398026 5.386077 3.807900 4.135905 1.646432 0.000000 2.228437 2.732965 2.732996 1.029130 5.028759 3.341812 2.789581 2.357380 3.785012 2.495808 4.374547 4.106023 5.084510 5.084523 2.789501 3.784910 2.357268 2.495725 1.648298 1.648295 0.000000 C4H14BIN(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 0 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-4.5367,-.4866,0;-4.2728,-.9958,-1.07;-4.2729,-.9958,1.0701;-4.1527,1.0746,0;1.7925,.2612,0;-.2916,-.5017,0;-.9726,.0214,1.2591;-2.0052,-.3726,1.2826;-.4643,-.3194,2.172;-.9992,1.1226,1.2795;-.2359,-2.0244,-.0001;-1.2706,-2.4081,-.0001;.275,-2.4127,-.8924;.275,-2.4128,.8922;-.9726,.0215,-1.259;-.4643,-.3192,-2.1719;-2.0052,-.3725,-1.2826;-.9992,1.1227,-1.2793;-4.5362,1.5406,-.8232;-4.5362,1.5407,.8232;-3.1384,1.2486,0; 3.0203944 0.4844947 0.4630005 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= 188 188 188 188 188 MxSgAt= 21 MxSgA2= 21. 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= 188 188 188 188 188 MxSgAt= 21 MxSgA2= 21. 1 0.7529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B H H N I C C H H H C H H H C H H H H H H 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 0.19055 -0.00718 -0.00715 -0.01155 0.00000 0.00011 0.00007 0.00002 -0.00000 -0.00000 0.00016 0.00007 0.00005 0.00004 0.00065 0.00009 0.00011 0.00006 0.00291 0.00340 0.01756 273.31294 -32.11053 -31.94508 -3.73325 0.00001 0.11903 0.07541 0.07689 -0.00273 -0.00271 0.18005 0.33517 0.22473 0.16139 0.72973 0.40963 0.49046 0.24921 13.02715 15.20184 78.50769 97.52485 -11.45784 -11.39880 -1.33211 0.00000 0.04247 0.02691 0.02743 -0.00097 -0.00097 0.06425 0.11960 0.08019 0.05759 0.26038 0.14616 0.17501 0.08893 4.64841 5.42440 28.01350 91.16738 -10.71092 -10.65573 -1.24528 0.00000 0.03970 0.02516 0.02565 -0.00091 -0.00090 0.06006 0.11180 0.07496 0.05383 0.24341 0.13664 0.16360 0.08313 4.34539 5.07079 26.18735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.429028 0.009539 0.009572 0.009386 0.000795 0.001529 0.001056 0.000907 0.000528 0.000557 0.002211 0.002425 0.002063 0.000907 0.003180 0.002738 0.003737 0.001188 -0.007700 -0.007862 -0.002063 -0.219057 -0.026931 -0.030782 -0.008943 -0.000385 -0.000624 -0.000208 0.000147 -0.000069 -0.000122 -0.000982 -0.001053 -0.001160 -0.000541 -0.001371 -0.001319 -0.001626 -0.000822 0.012796 0.014502 0.010729 -0.209971 0.017392 0.021210 -0.000443 -0.000410 -0.000906 -0.000848 -0.001054 -0.000458 -0.000435 -0.001229 -0.001372 -0.000903 -0.000366 -0.001809 -0.001419 -0.002111 -0.000366 -0.005096 -0.006640 -0.008666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.046755 -0.004007 -0.003043 0.005586 0.000130 0.000817 0.000700 0.001380 0.000624 0.000625 0.000958 0.001868 0.000104 0.000563 0.001084 -0.000252 0.002137 0.000490 0.001599 0.001253 0.007183 -0.003064 -0.015014 0.015315 -0.000665 0.000005 0.000031 -0.000068 -0.000099 0.000119 -0.000245 0.000928 0.001961 0.001215 0.000766 -0.001213 -0.001069 -0.002382 -0.001018 0.000079 -0.000471 -0.000128 0.000152 0.028478 -0.024959 0.000147 0.000000 0.000041 -0.000036 -0.000074 0.000085 -0.000153 0.000205 0.000804 0.000018 0.000277 -0.000303 0.000015 -0.000825 -0.000246 -0.010480 0.009085 -0.000539 -0.0717 0.997 -0.0298 0.0026 0.0301 0.9995 0.9974 0.0716 -0.0047 -0.2224 -0.21 0.4324 -38.082 -35.951 74.033 -13.589 -12.828 26.417 -12.703 -11.992 24.695 1 B 11 -0.0631 0.8907 -0.4503 0.8864 0.2574 0.3849 -0.4587 0.3748 0.8057 -0.041 0.0019 0.0392 -21.899 0.991 20.908 -7.814 0.353 7.461 -7.305 0.33 6.974 2 H 1 -0.061 0.9211 0.3846 0.8854 0.2279 -0.4052 0.4608 -0.3158 0.8294 -0.041 0.0018 0.0392 -21.876 0.95 20.926 -7.806 0.339 7.467 -7.297 0.317 6.98 3 H 1 -0.271 0.962 -0.0319 0.0419 0.0449 0.9981 0.9617 0.2692 -0.0525 -0.0105 -5.0E-4 0.011 -0.406 -0.018 0.424 -0.145 -0.006 0.151 -0.135 -0.006 0.141 4 N 14 -0.0095 0.0479 0.9988 -0.1076 0.993 -0.0486 0.9942 0.1079 0.0043 -4.0E-4 -4.0E-4 8.0E-4 -0.044 -0.043 0.087 -0.016 -0.015 0.031 -0.015 -0.014 0.029 5 I 127 0.1987 -0.6269 0.7533 -0.2502 0.7107 0.6575 0.9476 0.3191 0.0156 -9.0E-4 -9.0E-4 0.0018 -0.125 -0.117 0.242 -0.045 -0.042 0.086 -0.042 -0.039 0.081 6 C 13 0.0249 0.0288 0.9993 -0.4067 0.9134 -0.0162 0.9132 0.406 -0.0345 -9.0E-4 -5.0E-4 0.0014 -0.114 -0.07 0.184 -0.041 -0.025 0.066 -0.038 -0.023 0.061 7 C 13 0.0373 0.0186 0.9991 -0.6057 0.7956 0.0078 0.7948 0.6055 -0.0409 -0.0011 -9.0E-4 0.002 -0.565 -0.483 1.048 -0.202 -0.172 0.374 -0.188 -0.161 0.349 8 H 1 0.1848 -0.4629 0.8669 -0.5084 0.7099 0.4874 0.8411 0.5308 0.1041 -5.0E-4 -5.0E-4 9.0E-4 -0.255 -0.244 0.5 -0.091 -0.087 0.178 -0.085 -0.082 0.167 9 H 1 -0.2393 0.6778 0.6952 0.4835 -0.5377 0.6907 0.842 0.5015 -0.199 -5.0E-4 -5.0E-4 0.001 -0.266 -0.26 0.527 -0.095 -0.093 0.188 -0.089 -0.087 0.176 10 H 1 -0.278 0.1488 0.949 -0.2087 0.955 -0.2109 0.9376 0.2567 0.2344 -0.0015 -0.0012 0.0027 -0.197 -0.166 0.363 -0.07 -0.059 0.13 -0.066 -0.055 0.121 11 C 13 -0.3794 -0.0305 0.9247 -0.3526 0.9288 -0.1141 0.8554 0.3693 0.3632 -0.0022 -0.0019 0.0041 -1.176 -0.993 2.168 -0.42 -0.354 0.774 -0.392 -0.331 0.723 12 H 1 -0.3372 0.1002 0.9361 0.0071 0.9946 -0.1039 0.9414 0.0284 0.3361 -0.0013 -0.0012 0.0025 -0.714 -0.62 1.334 -0.255 -0.221 0.476 -0.238 -0.207 0.445 13 H 1 -0.0154 0.8211 -0.5706 -0.5044 0.4863 0.7135 0.8633 0.2988 0.4067 -7.0E-4 -7.0E-4 0.0015 -0.397 -0.383 0.78 -0.142 -0.137 0.278 -0.133 -0.128 0.26 14 H 1 0.2024 0.1046 0.9737 -0.2336 0.9707 -0.0557 0.951 0.2162 -0.2209 -0.0021 -0.0016 0.0037 -0.281 -0.217 0.498 -0.1 -0.077 0.178 -0.094 -0.072 0.166 15 C 13 0.2399 0.1268 0.9625 0.0255 0.9903 -0.1368 0.9705 -0.0574 -0.2343 -0.0017 -0.0013 0.003 -0.898 -0.708 1.607 -0.32 -0.253 0.573 -0.3 -0.236 0.536 16 H 1 0.3065 0.0947 0.9472 -0.3263 0.9452 0.0111 0.8942 0.3125 -0.3206 -0.003 -0.0024 0.0053 -1.582 -1.266 2.848 -0.564 -0.452 1.016 -0.528 -0.422 0.95 17 H 1 -0.1626 0.9779 0.1316 0.4516 -0.0449 0.8911 0.8773 0.2044 -0.4343 -9.0E-4 -9.0E-4 0.0018 -0.5 -0.464 0.964 -0.178 -0.166 0.344 -0.167 -0.155 0.322 18 H 1 -0.2965 0.4137 0.8608 0.9534 0.0755 0.2921 0.0558 0.9073 -0.4168 -0.0102 -0.0075 0.0177 -5.421 -4.028 9.448 -1.934 -1.437 3.371 -1.808 -1.344 3.152 19 H 1 0.3398 -0.3383 0.8775 0.9397 0.0832 -0.3318 0.0392 0.9374 0.3462 -0.0103 -0.0076 0.0179 -5.509 -4.047 9.555 -1.966 -1.444 3.41 -1.838 -1.35 3.187 20 H 1 -3.52713087e-01 2.40577263e+00 -7.04363737e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 1 1 7 53 6 6 1 1 1 6 1 1 1 6 1 1 1 1 1 1 -0.001798392 -0.002510270 -0.000101760 0.001113377 0.000141324 -0.000964898 0.000991468 0.000141710 0.001032844 -0.005188578 0.001366197 0.000017215 0.038208346 -0.010330328 -0.000032517 -0.043863241 0.011978435 -0.000083708 0.003217713 0.001414267 -0.000137309 -0.000133174 -0.001054299 0.000124201 -0.000322810 -0.000098938 -0.000560232 -0.000262104 0.000005567 0.000544706 0.002204471 -0.001506271 0.001669799 0.000372639 -0.000328726 -0.000623307 -0.000949906 0.000582915 -0.000245070 -0.000358792 0.000197842 -0.000353005 0.002215345 -0.001780946 -0.001223465 -0.001211909 0.000718498 0.000062817 0.000382325 -0.000541840 0.000516316 -0.000375763 0.000283871 0.000312819 0.002189424 -0.000325715 0.000462484 0.002539232 -0.000323073 -0.000487114 0.001030329 0.001969779 0.000069184 0.043863241 0.007697207 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7528 0.7528 0.7528 0.7529 0.7529 0.7529 0.7529 0.7529 0.7528 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7528 0.7529 0.7529 0.7529 0.7529 0.7529 0.7531 0.7530 0.7530 0.7529 0.7529 0.7527 0.7527 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 open 1 1 1 -537.939762897781 -537.939763368584 -0.000000470803 -537.939763398540 -0.000000029956 -537.939763399855 -0.000000001315 -537.939763400085 -0.000000000230 -537.939763400146 -0.000000000061 -537.939763400156 -0.000000000010 -537.939763400153 0.000000000002 -537.939763400 8 0.7529 3.505667691821e+02 -2.026243250017e+03 7.169330349524e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572788360 LenY= 1572752575 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. 0.7529 (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 B H H N I C C H H H C H H H C H H H H H H 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 0.20336 -0.00706 -0.00706 -0.00823 0.00000 -0.00071 0.00358 -0.00042 -0.00009 0.00003 0.00045 -0.00002 -0.00002 -0.00002 0.00358 -0.00009 -0.00042 0.00003 0.00295 0.00295 0.01717 291.69791 -31.57583 -31.57531 -2.65945 0.00169 -0.79874 4.02353 -1.87437 -0.40899 0.13400 0.50476 -0.08805 -0.06741 -0.06743 4.02210 -0.40893 -1.87409 0.13421 13.16887 13.16619 76.76869 104.08507 -11.26704 -11.26686 -0.94896 0.00060 -0.28501 1.43570 -0.66882 -0.14594 0.04781 0.18011 -0.03142 -0.02405 -0.02406 1.43519 -0.14592 -0.66872 0.04789 4.69898 4.69802 27.39298 97.29995 -10.53256 -10.53239 -0.88710 0.00056 -0.26643 1.34211 -0.62522 -0.13643 0.04470 0.16837 -0.02937 -0.02249 -0.02249 1.34163 -0.13640 -0.62513 0.04477 4.39266 4.39177 25.60728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.419473 0.007634 0.007631 0.007818 0.002425 0.002004 0.008464 0.008924 0.001674 0.002322 0.003338 0.003380 0.001323 0.001323 0.008462 0.001673 0.008923 0.002322 -0.006227 -0.006227 0.000842 -0.212617 -0.026055 -0.026058 -0.008930 -0.001146 -0.001097 -0.002572 -0.006007 -0.001561 -0.000475 -0.000933 -0.000580 -0.000516 -0.000516 -0.002571 -0.001561 -0.006006 -0.000475 0.012140 0.012141 0.007419 -0.206857 0.018421 0.018426 0.001112 -0.001279 -0.000907 -0.005892 -0.002917 -0.000112 -0.001847 -0.002405 -0.002800 -0.000806 -0.000806 -0.005891 -0.000112 -0.002917 -0.001847 -0.005913 -0.005913 -0.008261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.065041 -0.010401 -0.010398 0.001297 0.000619 -0.000927 0.006504 0.002339 0.000107 0.001295 -0.000169 -0.003216 -0.000957 -0.000957 0.006503 0.000107 0.002339 0.001295 0.005259 0.005258 0.008906 0.000035 -0.011308 0.011307 0.000001 -0.000000 -0.000000 0.002180 0.007346 0.002105 0.001911 -0.000000 -0.000000 -0.000509 0.000509 -0.002180 -0.002105 -0.007346 -0.001911 -0.001681 0.001681 -0.000000 -0.000003 0.028458 -0.028457 0.000001 -0.000000 0.000000 0.000039 0.000652 -0.000298 0.000625 0.000000 0.000000 0.000272 -0.000272 -0.000038 0.000298 -0.000653 -0.000625 -0.009425 0.009425 -0.000000 0.1013 0.9949 -0.0 -1.0E-4 0.0 1.0 0.9949 -0.1013 1.0E-4 -0.2192 -0.2069 0.4261 -37.537 -35.417 72.954 -13.394 -12.638 26.032 -12.521 -11.814 24.335 1 B 11 0.0971 0.903 -0.4185 0.8999 0.0999 0.4244 -0.4251 0.4178 0.8029 -0.0404 0.0011 0.0392 -21.535 0.611 20.924 -7.684 0.218 7.466 -7.183 0.204 6.979 2 H 1 0.0971 0.903 0.4185 0.9 0.0999 -0.4243 0.425 -0.4178 0.803 -0.0404 0.0011 0.0392 -21.535 0.611 20.924 -7.684 0.218 7.466 -7.183 0.204 6.979 3 H 1 -0.0768 0.997 -1.0E-4 -2.0E-4 1.0E-4 1.0 0.997 0.0768 2.0E-4 -0.009 0.0011 0.0079 -0.348 0.043 0.305 -0.124 0.015 0.109 -0.116 0.014 0.102 4 N 14 -0.0 1.0E-4 1.0 -0.1661 0.9861 -1.0E-4 0.9861 0.1661 -0.0 -0.0013 -0.0013 0.0025 -0.137 -0.134 0.272 -0.049 -0.048 0.097 -0.046 -0.045 0.091 5 I 127 0.2661 0.964 -0.0 0.0 0.0 1.0 0.964 -0.2661 -0.0 -0.0014 -9.0E-4 0.0023 -0.182 -0.122 0.303 -0.065 -0.043 0.108 -0.061 -0.041 0.101 6 C 13 -0.3293 0.5033 0.7989 -0.2725 0.7594 -0.5908 0.9041 0.4122 0.1129 -0.0068 -0.0049 0.0117 -0.908 -0.662 1.57 -0.324 -0.236 0.56 -0.303 -0.221 0.524 7 C 13 -0.3991 0.6498 0.6469 0.1947 0.7495 -0.6327 0.896 0.1266 0.4256 -0.0068 -0.0059 0.0127 -3.625 -3.175 6.799 -1.293 -1.133 2.426 -1.209 -1.059 2.268 8 H 1 -0.3626 0.7386 0.5683 0.4176 0.6739 -0.6094 0.8331 -0.0163 0.5529 -0.0018 -0.0012 0.0031 -0.983 -0.654 1.637 -0.351 -0.233 0.584 -0.328 -0.218 0.546 9 H 1 -0.3467 -0.0639 0.9358 -0.3347 0.9404 -0.0598 0.8762 0.3339 0.3474 -0.0026 -0.001 0.0036 -1.386 -0.521 1.907 -0.495 -0.186 0.68 -0.462 -0.174 0.636 10 H 1 0.0 -1.0E-4 1.0 0.0394 0.9992 1.0E-4 0.9992 -0.0394 -0.0 -0.0024 -9.0E-4 0.0033 -0.323 -0.126 0.449 -0.115 -0.045 0.16 -0.108 -0.042 0.15 11 C 13 -0.0 -1.0E-4 1.0 0.4877 0.873 1.0E-4 0.873 -0.4877 -0.0 -0.0028 -0.0024 0.0052 -1.494 -1.268 2.762 -0.533 -0.453 0.986 -0.498 -0.423 0.921 12 H 1 -0.1286 -0.6886 0.7136 0.4214 0.6135 0.6679 0.8977 -0.3866 -0.2113 -0.001 -9.0E-4 0.0019 -0.522 -0.468 0.99 -0.186 -0.167 0.353 -0.174 -0.156 0.33 13 H 1 0.1286 0.6885 0.7137 -0.4214 -0.6135 0.6678 0.8977 -0.3866 0.2112 -0.001 -9.0E-4 0.0019 -0.522 -0.468 0.99 -0.186 -0.167 0.353 -0.174 -0.156 0.33 14 H 1 0.3293 -0.5033 0.7989 -0.2725 0.7594 0.5908 0.904 0.4123 -0.1129 -0.0068 -0.0049 0.0117 -0.908 -0.662 1.57 -0.324 -0.236 0.56 -0.303 -0.221 0.524 15 C 13 -0.3626 0.7387 -0.5682 0.4176 0.6739 0.6095 0.8331 -0.0163 -0.5529 -0.0018 -0.0012 0.0031 -0.983 -0.654 1.637 -0.351 -0.233 0.584 -0.328 -0.218 0.546 16 H 1 -0.3991 0.6498 -0.6469 0.1946 0.7495 0.6327 0.896 0.1266 -0.4256 -0.0068 -0.0059 0.0127 -3.624 -3.174 6.799 -1.293 -1.133 2.426 -1.209 -1.059 2.268 17 H 1 0.3467 0.0639 0.9358 -0.3347 0.9404 0.0598 0.8763 0.3339 -0.3474 -0.0026 -0.001 0.0036 -1.386 -0.521 1.907 -0.495 -0.186 0.68 -0.462 -0.174 0.636 18 H 1 -0.1916 0.422 0.8861 0.955 -0.128 0.2675 0.2263 0.8975 -0.3785 -0.01 -0.0074 0.0174 -5.356 -3.95 9.306 -1.911 -1.409 3.321 -1.787 -1.318 3.104 19 H 1 0.1915 -0.422 0.8862 0.9551 -0.1281 -0.2673 0.2263 0.8975 0.3785 -0.01 -0.0074 0.0174 -5.356 -3.95 9.306 -1.911 -1.409 3.32 -1.786 -1.317 3.104 20 H 1 PT16451.400S Mon Dec 9 17:18:24 2024 -14.54615 -10.36570 -10.30915 -10.30913 -10.30120 -6.94123 -6.81945 -4.96283 -4.94888 -4.94884 -1.99662 -1.99245 -1.99242 -1.98054 -1.98054 -1.05732 -0.92972 -0.79633 -0.79167 -0.76804 -0.65509 -0.65472 -0.63342 -0.61999 -0.55359 -0.54331 -0.54178 -0.49137 -0.48295 -0.46298 -0.44910 -0.43843 -0.43764 -0.38291 -0.37966 -0.32465 -0.32437 -0.20385 0.03522 0.08082 0.13137 0.15579 0.16381 0.18098 0.18533 0.19050 0.20477 0.20561 0.22308 0.22543 0.25026 0.25899 0.27011 0.27106 0.27888 0.29966 0.30402 0.35614 0.37435 0.40608 0.43076 0.43316 0.44276 0.45042 0.45049 0.47933 0.50023 0.50165 0.53017 0.53315 0.54848 0.58001 0.58464 0.61210 0.62518 0.66529 0.67426 0.69066 0.70911 0.71751 0.72007 0.73094 0.73394 0.74298 0.75392 0.78240 0.78257 0.78908 0.79292 0.79476 0.80483 0.81361 0.83635 0.86075 0.86224 0.88278 0.91882 0.94077 0.96997 1.02066 1.08190 1.08192 1.11897 1.16926 1.16962 1.21024 1.22575 1.24838 1.33495 1.34138 1.36496 1.45578 1.46093 1.53763 1.53934 1.55615 1.59923 1.61292 1.61753 1.61987 1.65246 1.66955 1.71833 1.78321 1.83501 1.84487 1.84961 1.86100 1.88566 1.88844 1.89988 1.90597 1.91724 1.93518 1.93695 1.98944 1.99302 1.99991 2.02229 2.06041 2.06400 2.07620 2.12971 2.19704 2.20431 2.23415 2.23981 2.24298 2.28404 2.28441 2.42274 2.46397 2.46853 2.50455 2.51537 2.61618 2.61624 2.64201 2.65264 2.67030 2.69905 2.70084 2.79046 2.81631 2.86191 2.94357 2.95235 2.96691 2.99683 3.00363 3.00794 3.04658 3.12951 3.14124 3.33829 3.34709 18.86890 18.88455 19.25293 56.60258 -14.54655 -10.36573 -10.30903 -10.30901 -10.30118 -6.94121 -6.81212 -4.96280 -4.94887 -4.94883 -1.99659 -1.99243 -1.99240 -1.98053 -1.98053 -1.05582 -0.92962 -0.79604 -0.79152 -0.76788 -0.65400 -0.65129 -0.63265 -0.60316 -0.55315 -0.54317 -0.54171 -0.49088 -0.48272 -0.46289 -0.43845 -0.43756 -0.43685 -0.37882 -0.37485 -0.32457 -0.32428 0.03365 0.05850 0.08278 0.13137 0.15510 0.16647 0.18170 0.18545 0.19052 0.20481 0.20835 0.22651 0.22741 0.25400 0.25899 0.27258 0.27573 0.28221 0.30361 0.30568 0.35791 0.39866 0.40898 0.43300 0.43369 0.44698 0.45061 0.46896 0.49148 0.50039 0.50215 0.53325 0.53981 0.55364 0.58328 0.58609 0.61688 0.62584 0.66529 0.67637 0.69078 0.70926 0.71859 0.72023 0.73107 0.73410 0.74484 0.75834 0.78312 0.78338 0.79013 0.79630 0.79950 0.80622 0.81508 0.84075 0.86230 0.86738 0.88525 0.92018 0.94125 0.97216 1.02090 1.09031 1.09956 1.12905 1.16940 1.17290 1.22213 1.22595 1.24995 1.33544 1.34789 1.38434 1.46509 1.48153 1.53766 1.54250 1.57353 1.60006 1.61350 1.61771 1.62066 1.65247 1.66960 1.71855 1.78427 1.83516 1.85024 1.85090 1.86632 1.88623 1.88982 1.90006 1.91724 1.91815 1.93565 1.94011 1.98981 1.99359 2.00102 2.02634 2.06351 2.06469 2.07700 2.13483 2.20142 2.20604 2.23505 2.24271 2.24602 2.28516 2.28544 2.42268 2.46421 2.46906 2.50580 2.51546 2.61629 2.61660 2.64981 2.65819 2.67321 2.69915 2.70111 2.79067 2.81777 2.86517 2.94374 2.95241 2.96715 2.99842 3.00381 3.00846 3.04673 3.12969 3.14139 3.33853 3.34796 18.86891 18.88456 19.25300 56.60259 2-A. -3.47453220e-01 1.67929827e+00 -3.66653058e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8831 4.2684 -0.0001 4.3588 -83.0923 -64.3254 -68.5877 -23.1107 0.0003 -0.0000 -11.0905 7.6764 3.4141 -23.1107 0.0003 -0.0000 206.0485 30.0956 -0.0003 17.1589 117.1153 -0.0013 33.2932 9.8092 0.0002 0.0001 -3064.0825 -383.3523 -274.4650 -502.0441 0.0071 -66.9943 0.0002 0.0023 -0.0003 -396.3410 -454.7328 -107.3344 -0.0003 0.0001 -28.4936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -537.9397634 0.752894 0. 0.750005 9.133E-9 5.792E-7 -2.2539516,1.9025989,0.3513527,-10.4226411,15.3042072,1.2126208 C01 [X(C4H14B1I1N1)] -0.6204814 0.9131635 -1.3122125 0.000000548 0.000000366 -0.000000883 -0.000000142 0.000000727 -0.000000300 0.000000222 0.000000346 -0.000000673 -0.000000230 0.000000653 -0.000000109 -0.000000005 -0.000000078 0.000000811 0.000000159 -0.000000399 0.000001498 -0.000000120 0.000000595 -0.000000192 0.000000440 0.000000116 -0.000000438 0.000000208 -0.000000472 0.000000465 -0.000000029 -0.000000691 0.000000524 -0.000000482 -0.000000301 0.000000214 -0.000001195 -0.000000329 0.000000535 -0.000000532 -0.000000190 0.000000487 -0.000000113 -0.000000214 0.000000258 -0.000001484 0.000000158 -0.000001138 -0.000000142 -0.000000478 0.000000307 0.000001648 -0.000000276 0.000000225 0.000000504 -0.000000487 0.000000420 0.000000430 0.000000681 -0.000001205 -0.000000102 0.000000366 -0.000000542 0.000000417 -0.000000095 -0.000000265 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-6.2834,-.3299,.5289;-5.9557,-1.4758,.298;-5.9224,.288,1.5097;-6.1631,.5763,-.7935;-.166,.6021,-.9962;-2.0949,.0056,-.0748;-2.8333,1.2813,.3124;-3.7861,.9962,.7953;-2.2615,1.8838,1.032;-3.0414,1.9132,-.5657;-1.788,-.8435,1.1526;-2.7449,-1.1425,1.6141;-1.2339,-1.7552,.8884;-1.2061,-.2845,1.8988;-2.8727,-.7939,-1.1134;-2.3293,-1.6961,-1.4275;-3.8261,-1.1179,-.6572;-3.0814,-.1955,-2.0145;-6.6312,.1281,-1.5822;-6.6056,1.485,-.65;-5.1917,.756,-1.0819; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 57 C1[X(C4H14BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-6.2834,-.3299,.5289;-5.9557,-1.4758,.298;-5.9224,.288,1.5097;-6.1631,.5763,-.7935;-.166,.6021,-.9962;-2.0949,.0056,-.0748;-2.8333,1.2813,.3124;-3.7861,.9962,.7953;-2.2615,1.8838,1.032;-3.0414,1.9132,-.5657;-1.788,-.8435,1.1526;-2.7449,-1.1425,1.6141;-1.2339,-1.7552,.8884;-1.2061,-.2845,1.8988;-2.8727,-.7939,-1.1134;-2.3293,-1.6961,-1.4275;-3.8261,-1.1179,-.6572;-3.0814,-.1955,-2.0145;-6.6312,.1281,-1.5822;-6.6056,1.485,-.65;-5.1917,.756,-1.0819; 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 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "92_a_tBuI_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 4 4 4 5 6 6 6 7 7 7 11 11 11 15 15 15 17 2 3 4 19 20 21 6 7 11 15 8 9 10 12 13 14 16 17 18 21 1.2141 1.2141 1.6077 1.0208 1.0208 1.0291 2.2193 1.5241 1.5237 1.5241 1.1055 1.099 1.1017 1.1036 1.0991 1.0991 1.099 1.1055 1.1017 2.3573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 19 19 20 5 5 5 7 7 11 6 6 6 8 8 9 6 6 6 12 12 13 6 6 6 16 16 17 15 4 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 17 21 3 4 4 19 20 21 20 21 21 7 11 15 11 15 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 17 123.6229 110.8169 110.8173 110.7112 110.7119 113.5526 107.5015 107.0424 107.0421 107.5559 108.0105 107.5554 111.0617 111.4054 111.0617 108.2195 111.9086 111.662 107.6873 109.4699 107.8018 108.2502 111.7222 111.7223 108.2375 108.2374 108.554 111.9085 108.2197 111.6618 107.6876 107.802 109.4696 101.0898 110.9466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 2 3 3 3 1 19 20 5 5 5 11 11 11 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 11 11 11 6 16 18 15 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 15 15 15 17 4 4 4 4 4 4 21 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 21 19 20 21 19 20 21 17 17 17 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 4 49.8867 169.0094 -70.5518 -169.0057 -49.883 70.5557 35.6358 -86.8532 158.1255 -178.6483 -60.1498 60.8008 -60.6563 57.8421 178.7927 63.7177 -177.7838 -56.8333 -179.9987 -60.9144 60.9171 62.2853 -178.6304 -56.7989 -62.2833 56.801 178.6326 60.1501 178.6489 -60.8006 177.7844 -63.7168 56.8338 -57.8416 60.6572 -178.7922 86.3869 -152.463 -35.5203 174.4252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00007 0.00153 0.00213 0.00337 0.00383 0.00457 0.00914 0.01469 0.01662 0.02662 0.03214 0.03582 0.04134 0.04321 0.04400 0.04484 0.04670 0.04932 0.05817 0.06378 0.06415 0.06749 0.06939 0.08741 0.09052 0.09407 0.12151 0.12251 0.12455 0.12598 0.13726 0.13883 0.13965 0.14753 0.15683 0.16537 0.17917 0.18583 0.19195 0.23354 0.23447 0.26133 0.29956 0.30878 0.32891 0.33370 0.33859 0.34078 0.34186 0.34803 0.34878 0.34914 0.34941 0.35690 0.43965 0.45667 0.45867 Angle between quadratic step and forces= 81.42 degrees. 1 2 0.00008378 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 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 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 2.29424 2.29424 3.03804 1.92901 1.92901 1.94477 4.19387 2.88007 2.87938 2.88007 2.08908 2.07681 2.08185 2.08552 2.07695 2.07695 2.07681 2.08908 2.08185 4.45459 2.15763 1.93412 1.93413 1.93228 1.93229 1.98187 1.87626 1.86824 1.86824 1.87720 1.88514 1.87720 1.93839 1.94439 1.93839 1.88879 1.95317 1.94887 1.87950 1.91061 1.88150 1.88932 1.94992 1.94992 1.88910 1.88910 1.89462 1.95317 1.88879 1.94887 1.87950 1.88150 1.91060 1.76435 1.93638 0.87069 2.94977 -1.23136 -2.94971 -0.87062 1.23143 0.62196 -1.51588 2.75981 -3.11800 -1.04981 1.06117 -1.05865 1.00954 3.12052 1.11208 -3.10291 -0.99193 -3.14157 -1.06316 1.06320 1.08708 -3.11769 -0.99133 -1.08705 0.99137 3.11773 1.04982 3.11801 -1.06117 3.10292 -1.11207 0.99194 -1.00953 1.05867 -3.12051 1.50774 -2.66098 -0.61995 3.04429 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00016 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -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 -0.00005 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00015 -0.00015 -0.00015 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00016 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -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 -0.00005 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00015 -0.00015 -0.00015 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 2.29424 2.29424 3.03804 1.92901 1.92901 1.94477 4.19387 2.88007 2.87938 2.88007 2.08907 2.07681 2.08185 2.08552 2.07695 2.07695 2.07681 2.08907 2.08185 4.45475 2.15762 1.93412 1.93412 1.93228 1.93228 1.98186 1.87625 1.86824 1.86824 1.87720 1.88514 1.87720 1.93839 1.94439 1.93839 1.88878 1.95317 1.94887 1.87950 1.91061 1.88150 1.88932 1.94992 1.94992 1.88910 1.88910 1.89462 1.95317 1.88879 1.94887 1.87950 1.88150 1.91061 1.76430 1.93638 0.87066 2.94975 -1.23139 -2.94975 -0.87066 1.23139 0.62182 -1.51603 2.75966 -3.11800 -1.04981 1.06118 -1.05865 1.00954 3.12053 1.11209 -3.10291 -0.99192 -3.14159 -1.06318 1.06318 1.08707 -3.11770 -0.99135 -1.08707 0.99135 3.11770 1.04981 3.11800 -1.06118 3.10291 -1.11209 0.99192 -1.00954 1.05865 -3.12053 1.50774 -2.66098 -0.61994 3.04434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000334 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.752121e-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 1 1 1 4 4 4 5 6 6 6 7 7 7 11 11 11 15 15 15 17 2 3 4 19 20 21 6 7 11 15 8 9 10 12 13 14 16 17 18 21 1.2141 1.2141 1.6077 1.0208 1.0208 1.0291 2.2193 1.5241 1.5237 1.5241 1.1055 1.099 1.1017 1.1036 1.0991 1.0991 1.099 1.1055 1.1017 2.3573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 19 19 20 5 5 5 7 7 11 6 6 6 8 8 9 6 6 6 12 12 13 6 6 6 16 16 17 15 4 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 17 21 3 4 4 19 20 21 20 21 21 7 11 15 11 15 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 17 123.6229 110.8169 110.8173 110.7112 110.7119 113.5526 107.5015 107.0424 107.0421 107.5559 108.0105 107.5554 111.0617 111.4054 111.0617 108.2195 111.9086 111.662 107.6873 109.4699 107.8018 108.2502 111.7222 111.7223 108.2375 108.2374 108.554 111.9085 108.2197 111.6618 107.6876 107.802 109.4696 101.0898 110.9466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 2 3 3 3 1 19 20 5 5 5 11 11 11 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 11 11 11 6 16 18 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 15 15 15 4 4 4 4 4 4 21 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 19 20 21 19 20 21 17 17 17 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 49.8867 169.0094 -70.5518 -169.0057 -49.883 70.5557 35.6358 -86.8532 158.1255 -178.6483 -60.1498 60.8008 -60.6563 57.8421 178.7927 63.7177 -177.7838 -56.8333 -179.9987 -60.9144 60.9171 62.2853 -178.6304 -56.7989 -62.2833 56.801 178.6326 60.1501 178.6489 -60.8006 177.7844 -63.7168 56.8338 -57.8416 60.6572 -178.7922 86.3869 -152.463 -35.5203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 188 A 180 A 180 315 188 38 37 420.8185745001 21 21 21 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 -0.0148920177 0.000000 1.214060 0.000000 1.214058 2.140138 0.000000 1.607664 2.333623 2.333628 0.000000 6.373190 6.285928 6.286037 6.000568 0.000000 4.245135 4.152030 4.152156 4.170472 2.219302 0.000000 3.813911 4.165436 3.458671 3.578742 3.047715 1.524067 0.000000 2.840117 3.326445 2.361331 2.889800 4.058265 2.144400 1.105492 0.000000 4.618370 5.047037 4.022060 4.501611 3.185535 2.186439 1.098999 1.779932 0.000000 4.091481 4.552394 3.904932 3.403526 3.189430 2.185408 1.101670 1.802126 1.778139 0.000000 4.567466 4.301113 4.301291 4.994485 3.055827 1.523705 2.512677 2.739410 2.770744 3.481836 0.000000 3.789352 3.486007 3.486219 4.520506 4.062965 2.143094 2.752599 2.515597 3.119412 3.765163 1.103607 0.000000 5.259131 4.766718 5.151947 5.706281 3.201376 2.183861 3.479970 3.753941 3.784016 4.340339 1.099074 1.784688 0.000000 5.259105 5.151734 4.766854 5.706290 3.201404 2.183861 2.759777 3.084503 2.562573 3.777855 1.099074 1.784687 1.784564 0.000000 3.813910 3.458605 4.165552 3.578672 3.047705 1.524065 2.518138 2.771587 3.485162 2.767137 2.512676 2.752581 2.759792 3.479969 0.000000 4.618364 4.021991 5.047168 4.501513 3.185523 2.186437 3.485162 3.783018 4.343906 3.778480 2.770737 3.119377 2.562583 3.784019 1.098999 0.000000 2.840108 2.361261 3.326565 2.889697 4.058259 2.144401 2.771581 2.565215 3.783017 3.132323 2.739419 2.515588 3.084542 3.753939 1.105492 1.779935 0.000000 4.091488 3.904927 4.552468 3.403459 3.189413 2.185404 2.767137 3.132336 3.778478 2.558784 3.481834 3.765151 3.777863 4.340337 1.101670 1.778142 1.802123 0.000000 2.188002 2.561999 3.176066 1.020787 6.508979 4.781790 4.398090 3.807987 5.386167 4.136000 5.646197 5.189761 6.227436 6.459053 3.898273 4.675210 3.205694 3.590677 0.000000 2.188010 3.176073 2.561995 1.020787 6.509005 4.781826 3.898386 3.205852 4.675375 3.590754 5.646261 5.189839 6.459099 6.227522 4.398026 5.386077 3.807900 4.135905 1.646432 0.000000 2.228437 2.732965 2.732996 1.029130 5.028759 3.341812 2.789581 2.357380 3.785012 2.495808 4.374547 4.106023 5.084510 5.084523 2.789501 3.784910 2.357268 2.495725 1.648298 1.648295 0.000000 C4H14BIN(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 0 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-4.5367,-.4866,0;-4.2728,-.9958,-1.07;-4.2729,-.9958,1.0701;-4.1527,1.0746,0;1.7925,.2612,0;-.2916,-.5017,0;-.9726,.0214,1.2591;-2.0052,-.3726,1.2826;-.4643,-.3194,2.172;-.9992,1.1226,1.2795;-.2359,-2.0244,-.0001;-1.2706,-2.4081,-.0001;.275,-2.4127,-.8924;.275,-2.4128,.8922;-.9726,.0215,-1.259;-.4643,-.3192,-2.1719;-2.0052,-.3725,-1.2826;-.9992,1.1227,-1.2793;-4.5362,1.5406,-.8232;-4.5362,1.5407,.8232;-3.1384,1.2486,0; 3.0203944 0.4844947 0.4630005 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= 188 188 188 188 188 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -537.939763400152 -537.939763400 1 0.7529 3.505667684160e+02 -2.026243250867e+03 7.169330365685e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572788360 LenY= 1572752575 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. 0.7529 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6301 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=545928081. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.62D-14 1.52D-09 XBig12= 1.16D+02 4.81D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.62D-14 1.52D-09 XBig12= 9.83D+00 7.32D-01. 63 vectors produced by pass 2 Test12= 1.62D-14 1.52D-09 XBig12= 2.90D-01 1.18D-01. 63 vectors produced by pass 3 Test12= 1.62D-14 1.52D-09 XBig12= 4.95D-03 1.06D-02. 63 vectors produced by pass 4 Test12= 1.62D-14 1.52D-09 XBig12= 4.99D-05 9.63D-04. 63 vectors produced by pass 5 Test12= 1.62D-14 1.52D-09 XBig12= 4.80D-07 1.05D-04. 59 vectors produced by pass 6 Test12= 1.62D-14 1.52D-09 XBig12= 4.29D-09 7.25D-06. 18 vectors produced by pass 7 Test12= 1.62D-14 1.52D-09 XBig12= 3.43D-11 6.92D-07. 3 vectors produced by pass 8 Test12= 1.62D-14 1.52D-09 XBig12= 2.63D-13 5.63D-08. 3 vectors produced by pass 9 Test12= 1.62D-14 1.52D-09 XBig12= 2.84D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 461 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.535 8.341 87.281 0.000 -0.000 83.992 127.857 10.490 96.117 0.000 0.000 94.111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B H H N I C C H H H C H H H C H H H H H H 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 0.20336 -0.00706 -0.00706 -0.00823 0.00000 -0.00071 0.00358 -0.00042 -0.00009 0.00003 0.00045 -0.00002 -0.00002 -0.00002 0.00358 -0.00009 -0.00042 0.00003 0.00295 0.00295 0.01717 291.69784 -31.57581 -31.57531 -2.65939 0.00169 -0.79877 4.02353 -1.87437 -0.40899 0.13400 0.50476 -0.08805 -0.06741 -0.06743 4.02210 -0.40893 -1.87408 0.13421 13.16884 13.16615 76.76874 104.08504 -11.26703 -11.26685 -0.94894 0.00060 -0.28502 1.43569 -0.66882 -0.14594 0.04781 0.18011 -0.03142 -0.02405 -0.02406 1.43519 -0.14592 -0.66872 0.04789 4.69897 4.69801 27.39300 97.29993 -10.53256 -10.53239 -0.88708 0.00056 -0.26644 1.34210 -0.62522 -0.13642 0.04470 0.16837 -0.02937 -0.02249 -0.02249 1.34163 -0.13641 -0.62513 0.04477 4.39265 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0.133069e+01 0.124077 0.285697 12 0.123533e+01 0.091782 0.211337 13 0.121733e+01 0.085408 0.196660 14 0.116703e+01 0.067081 0.154459 15 0.116561e+01 0.066553 0.153243 16 0.108948e+01 0.037218 0.085699 17 0.106540e+01 0.027513 0.063352 0.200000e+01 0.301030 0.693147 0.123067e+09 8.090143 18.628242 0.105439e+07 6.023001 13.868472 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8831 4.2683 -0.0001 4.3588 -83.0923 -64.3254 -68.5877 -23.1107 0.0003 -0.0000 -11.0905 7.6764 3.4141 -23.1107 0.0003 -0.0000 206.0485 30.0956 -0.0003 17.1589 117.1153 -0.0013 33.2932 9.8092 0.0002 0.0001 -3064.0827 -383.3523 -274.4650 -502.0440 0.0071 -66.9943 0.0002 0.0023 -0.0003 -396.3411 -454.7329 -107.3344 -0.0003 0.0001 -28.4936 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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) 0 2-A -537.9397634 0.752894 0. 0.750005 2.928E-9 5.796E-7 0.1817563 0.1939705 -537.7457929 -537.7448487 -537.7999152 -2.2539538,1.9025999,0.3513539,-10.4226408,15.3042069,1.2126209 C01[X(C4H14B1I1N1)] -0.6204814 0.9131634 -1.3122121 -0.6480852 0.0004083 0.0234667 -0.0314548 0.2888417 -0.0886842 0.0698122 -0.0895666 0.3557898 -0.0408693 0.1320858 0.0279405 0.0926412 -0.2761846 -0.0224914 0.0426319 -0.0849255 -0.1671441 -0.0481067 -0.0786141 -0.1191422 -0.0792476 -0.2132427 -0.1033004 -0.0754524 -0.0419576 -0.2228361 -0.0388845 0.0129083 -0.0245047 0.0895016 -0.3266969 0.1137978 -0.1359977 0.1158978 -0.4118145 -0.551459 -0.0976893 0.1531469 -0.1141779 -0.1878393 0.0521424 0.1771495 0.0516885 -0.2342996 1.0350712 0.2557094 -0.3980093 0.2625391 0.1788966 -0.1233971 -0.4079489 -0.1232074 0.2896807 -0.2353505 -0.0034279 0.0856553 -0.1484228 -0.0555442 0.0341022 0.0921566 -0.0310186 -0.0436671 0.0184701 0.0337693 0.0604897 0.0939437 0.0564268 -0.0160809 0.0672281 0.0102381 0.0477553 0.0152769 -0.0541314 -0.074271 0.0043534 0.0214809 -0.050302 -0.0452349 -0.0611577 0.0136331 0.0490633 0.0365054 -0.0330374 0.0655473 0.0005661 0.038528 -0.0672071 0.0962828 -0.0587567 -0.1749448 -0.0802058 0.1216945 -0.0006077 -0.0191345 0.0345089 0.0058311 0.0367026 -0.0490152 -0.0155823 -0.0425014 0.0645515 -0.0649184 0.0463198 0.0538877 0.0971811 0.0532683 0.0018996 0.0420921 0.07835 -0.007109 0.0609306 -0.0409832 -0.0030984 0.0314949 -0.0511574 0.0408873 0.038001 -0.02256 -0.0783969 -0.0531849 0.0141008 -0.0686836 -0.0470721 -0.021948 -0.0101071 -0.2343973 -0.0732795 0.0361473 -0.028471 -0.0414121 -0.035754 0.1754737 0.0266018 -0.0587391 0.0186246 0.0870802 0.0234577 0.0388063 -0.0259617 -0.0455037 -0.0204389 -0.0343658 0.0577305 0.0129362 -0.0679111 -0.0086946 -0.0953191 0.0511329 0.0158276 -0.0631293 -0.0095855 0.0585558 0.048201 0.0170657 -0.0451397 0.0395525 -0.007451 0.0992782 -0.0859703 0.0429425 -0.0498825 0.218275 0.0084782 0.0300978 0.0049836 0.2085769 0.0217649 0.0512988 -0.0017691 0.1849762 0.216481 -0.0312082 0.0026562 -0.0501516 0.1967932 0.0043712 0.0141185 0.0272895 0.1985486 0.2751872 -0.1108319 0.1590006 -0.0868437 0.1313146 0.0890868 0.1240749 0.0897474 0.0568053 128.5623595|8.0721042|86.101564|-12.9784549|-3.2934441|89.1436972 0.000000541 0.000000381 -0.000000900 -0.000000141 0.000000730 -0.000000296 0.000000222 0.000000340 -0.000000675 -0.000000231 0.000000658 -0.000000113 0.000000001 -0.000000078 0.000000812 0.000000139 -0.000000399 0.000001515 -0.000000116 0.000000590 -0.000000185 0.000000451 0.000000119 -0.000000443 0.000000201 -0.000000478 0.000000458 -0.000000030 -0.000000691 0.000000525 -0.000000484 -0.000000301 0.000000214 -0.000001181 -0.000000324 0.000000529 -0.000000536 -0.000000183 0.000000489 -0.000000119 -0.000000219 0.000000251 -0.000001484 0.000000158 -0.000001138 -0.000000144 -0.000000476 0.000000308 0.000001655 -0.000000273 0.000000221 0.000000503 -0.000000489 0.000000421 0.000000442 0.000000692 -0.000001184 -0.000000091 0.000000339 -0.000000546 0.000000404 -0.000000095 -0.000000264 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-6.2834,-.3299,.5289;-5.9557,-1.4758,.298;-5.9224,.288,1.5097;-6.1631,.5763,-.7935;-.166,.6021,-.9962;-2.0949,.0056,-.0748;-2.8333,1.2813,.3124;-3.7861,.9962,.7953;-2.2615,1.8838,1.032;-3.0414,1.9132,-.5657;-1.788,-.8435,1.1526;-2.7449,-1.1425,1.6141;-1.2339,-1.7552,.8884;-1.2061,-.2845,1.8988;-2.8727,-.7939,-1.1134;-2.3293,-1.6961,-1.4275;-3.8261,-1.1179,-.6572;-3.0814,-.1955,-2.0145;-6.6312,.1281,-1.5822;-6.6056,1.485,-.65;-5.1917,.756,-1.0819; Gaussian 16 9-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C4H14BIN)] 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 0 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-6.2834,-.3299,.5289;-5.9557,-1.4758,.298;-5.9224,.288,1.5097;-6.1631,.5763,-.7935;-.166,.6021,-.9962;-2.0949,.0056,-.0748;-2.8333,1.2813,.3124;-3.7861,.9962,.7953;-2.2615,1.8838,1.032;-3.0414,1.9132,-.5657;-1.788,-.8435,1.1526;-2.7449,-1.1425,1.6141;-1.2339,-1.7552,.8884;-1.2061,-.2845,1.8988;-2.8727,-.7939,-1.1134;-2.3293,-1.6961,-1.4275;-3.8261,-1.1179,-.6572;-3.0814,-.1955,-2.0145;-6.6312,.1281,-1.5822;-6.6056,1.485,-.65;-5.1917,.756,-1.0819; chk=92_a_tBuI_2.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 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "92_a_tBuI_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 485 A 432 A 432 653 485 38 37 420.8185745001 21 21 21 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 -0.0148920177 0.000000 1.214060 0.000000 1.214058 2.140138 0.000000 1.607664 2.333623 2.333628 0.000000 6.373190 6.285928 6.286037 6.000568 0.000000 4.245135 4.152030 4.152156 4.170472 2.219302 0.000000 3.813911 4.165436 3.458671 3.578742 3.047715 1.524067 0.000000 2.840117 3.326445 2.361331 2.889800 4.058265 2.144400 1.105492 0.000000 4.618370 5.047037 4.022060 4.501611 3.185535 2.186439 1.098999 1.779932 0.000000 4.091481 4.552394 3.904932 3.403526 3.189430 2.185408 1.101670 1.802126 1.778139 0.000000 4.567466 4.301113 4.301291 4.994485 3.055827 1.523705 2.512677 2.739410 2.770744 3.481836 0.000000 3.789352 3.486007 3.486219 4.520506 4.062965 2.143094 2.752599 2.515597 3.119412 3.765163 1.103607 0.000000 5.259131 4.766718 5.151947 5.706281 3.201376 2.183861 3.479970 3.753941 3.784016 4.340339 1.099074 1.784688 0.000000 5.259105 5.151734 4.766854 5.706290 3.201404 2.183861 2.759777 3.084503 2.562573 3.777855 1.099074 1.784687 1.784564 0.000000 3.813910 3.458605 4.165552 3.578672 3.047705 1.524065 2.518138 2.771587 3.485162 2.767137 2.512676 2.752581 2.759792 3.479969 0.000000 4.618364 4.021991 5.047168 4.501513 3.185523 2.186437 3.485162 3.783018 4.343906 3.778480 2.770737 3.119377 2.562583 3.784019 1.098999 0.000000 2.840108 2.361261 3.326565 2.889697 4.058259 2.144401 2.771581 2.565215 3.783017 3.132323 2.739419 2.515588 3.084542 3.753939 1.105492 1.779935 0.000000 4.091488 3.904927 4.552468 3.403459 3.189413 2.185404 2.767137 3.132336 3.778478 2.558784 3.481834 3.765151 3.777863 4.340337 1.101670 1.778142 1.802123 0.000000 2.188002 2.561999 3.176066 1.020787 6.508979 4.781790 4.398090 3.807987 5.386167 4.136000 5.646197 5.189761 6.227436 6.459053 3.898273 4.675210 3.205694 3.590677 0.000000 2.188010 3.176073 2.561995 1.020787 6.509005 4.781826 3.898386 3.205852 4.675375 3.590754 5.646261 5.189839 6.459099 6.227522 4.398026 5.386077 3.807900 4.135905 1.646432 0.000000 2.228437 2.732965 2.732996 1.029130 5.028759 3.341812 2.789581 2.357380 3.785012 2.495808 4.374547 4.106023 5.084510 5.084523 2.789501 3.784910 2.357268 2.495725 1.648298 1.648295 0.000000 C4H14BIN(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 0 199.76496999999995 AuxInfo=1/0/N:7,11,15,6,5;1,4/E:(1,2,3);/CRV:;2.4/rA:21nBHHN4ICCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s6;s11;s11;s11;s6;s15;s15;s15;s4;s4;s4;/rC:-4.5367,-.4866,0;-4.2728,-.9958,-1.07;-4.2729,-.9958,1.0701;-4.1527,1.0746,0;1.7925,.2612,0;-.2916,-.5017,0;-.9726,.0214,1.2591;-2.0052,-.3726,1.2826;-.4643,-.3194,2.172;-.9992,1.1226,1.2795;-.2359,-2.0244,-.0001;-1.2706,-2.4081,-.0001;.275,-2.4127,-.8924;.275,-2.4128,.8922;-.9726,.0215,-1.259;-.4643,-.3192,-2.1719;-2.0052,-.3725,-1.2826;-.9992,1.1227,-1.2793;-4.5362,1.5406,-.8232;-4.5362,1.5407,.8232;-3.1384,1.2486,0; 3.0203944 0.4844947 0.4630005 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= 483 483 483 483 483 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -538.084445370893 -538.149487051883 -0.065041680990 -538.217861944960 -0.068374893077 -538.218109781216 -0.000247836256 -538.218163879007 -0.000054097791 -538.218169921609 -0.000006042602 -538.218170857389 -0.000000935780 -538.218171157428 -0.000000300039 -538.218171288939 -0.000000131511 -538.218171306325 -0.000000017386 -538.218171308747 -0.000000002422 -538.218171309074 -0.000000000327 -538.218171309100 -0.000000000026 -538.218171309108 -0.000000000008 -538.218171309 14 0.7530 3.523646995374e+02 -2.028507620838e+03 7.171210675087e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572382922 LenY= 1572147212 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. 0.7530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B H H N I C C H H H C H H H C H H H H H H 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 0.11582 -0.00705 -0.00705 0.00384 0.00000 -0.00038 0.00229 -0.00050 -0.00010 0.00005 0.00022 -0.00004 -0.00002 -0.00002 0.00228 -0.00010 -0.00050 0.00005 0.00291 0.00291 0.01770 166.12808 -31.51878 -31.51828 1.24023 0.00300 -0.42961 2.56916 -2.23347 -0.44816 0.21818 0.24217 -0.19245 -0.07930 -0.07932 2.56814 -0.44804 -2.23312 0.21840 13.02768 13.02486 79.13710 59.27863 -11.24669 -11.24651 0.44255 0.00107 -0.15329 0.91674 -0.79696 -0.15992 0.07785 0.08641 -0.06867 -0.02830 -0.02830 0.91638 -0.15987 -0.79683 0.07793 4.64860 4.64759 28.23809 55.41436 -10.51353 -10.51337 0.41370 0.00100 -0.14330 0.85698 -0.74501 -0.14949 0.07278 0.08078 -0.06419 -0.02645 -0.02646 0.85664 -0.14945 -0.74489 0.07285 4.34556 4.34463 26.39730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.433796 0.009223 0.009221 0.008278 0.002452 0.001885 0.008586 0.009131 0.001663 0.002371 0.003343 0.003261 0.001300 0.001300 0.008584 0.001663 0.009130 0.002371 -0.006565 -0.006565 0.000139 -0.217967 -0.026660 -0.026663 -0.008549 -0.001158 -0.001042 -0.002390 -0.006076 -0.001529 -0.000510 -0.000883 -0.000531 -0.000499 -0.000499 -0.002390 -0.001529 -0.006076 -0.000509 0.011626 0.011626 0.007338 -0.215829 0.017437 0.017442 0.000271 -0.001294 -0.000843 -0.006195 -0.003055 -0.000134 -0.001862 -0.002460 -0.002730 -0.000800 -0.000801 -0.006195 -0.000134 -0.003054 -0.001862 -0.005061 -0.005062 -0.007477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.067972 -0.009286 -0.009283 0.000983 0.000618 -0.001001 0.006925 0.002292 0.000110 0.001237 -0.000012 -0.003103 -0.000948 -0.000948 0.006924 0.000110 0.002292 0.001237 0.004816 0.004815 0.008526 0.000036 -0.008669 0.008669 0.000002 -0.000000 -0.000000 0.002032 0.007350 0.002084 0.001927 -0.000000 -0.000000 -0.000497 0.000497 -0.002032 -0.002084 -0.007350 -0.001927 -0.001766 0.001766 -0.000000 -0.000003 0.028198 -0.028197 0.000001 -0.000000 0.000000 -0.000057 0.000563 -0.000318 0.000606 0.000000 0.000000 0.000268 -0.000268 0.000058 0.000317 -0.000563 -0.000606 -0.009573 0.009572 -0.000000 0.1026 0.9947 -0.0 -1.0E-4 0.0 1.0 0.9947 -0.1026 1.0E-4 -0.225 -0.2158 0.4408 -38.52 -36.953 75.473 -13.745 -13.186 26.931 -12.849 -12.326 25.175 1 B 11 0.0941 0.9016 -0.4223 0.9103 0.0938 0.4032 -0.4031 0.4223 0.8119 -0.0408 0.0044 0.0364 -21.788 2.361 19.427 -7.775 0.843 6.932 -7.268 0.788 6.48 2 H 1 0.0941 0.9016 0.4222 0.9103 0.0938 -0.4031 0.403 -0.4223 0.8119 -0.0408 0.0044 0.0364 -21.788 2.362 19.427 -7.775 0.843 6.932 -7.268 0.788 6.48 3 H 1 -0.0581 0.9983 -1.0E-4 -2.0E-4 1.0E-4 1.0 0.9983 0.0581 2.0E-4 -0.0086 3.0E-4 0.0083 -0.332 0.01 0.321 -0.118 0.004 0.115 -0.111 0.003 0.107 4 N 14 0.0 1.0E-4 1.0 -0.1642 0.9864 -1.0E-4 0.9864 0.1642 -0.0 -0.0013 -0.0013 0.0026 -0.139 -0.136 0.275 -0.05 -0.048 0.098 -0.046 -0.045 0.092 5 I 127 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-NODO02 BPR 2024-12-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-538.2181713 S2=0.752972 S2-1=0. 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