Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 54 55 249 (5D, 7F) def2SVP 66 66 C1[X(C9H11BIN2)] C1[X(C9H11BIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 273.82516999999996 0 2 AuxInfo=1/0/N:9,8,10,7,5,6;20,18,17,1,4,24,16/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.4/rA:24nB4HHIC3C2C3C3C3C3HHHHHNC3C3HC3HHHN/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s7;s8;s9;s10;s1;s16;;;s17s18;s17;s18;s20;s16s18s19;/rC:-2.4137,-1.4484,-.0038;-2.5572,-2.0139,1.0575;-2.7666,-2.0088,-1.015;-.0471,-.9906,-.1248;2.6595,.8981,-1.0826;2.275,.0544,-.0537;3.0963,-.242,1.0217;4.3697,.3364,1.0631;4.7862,1.1902,.0404;3.935,1.4707,-1.0298;1.9877,1.1105,-1.9189;2.764,-.9134,1.8184;5.0395,.1167,1.8988;5.7815,1.6389,.0769;4.2652,2.1378,-1.8306;-3.0745,-.0338,.0404;-4.1107,.4504,-.6416;-3.4347,2.0172,.7639;-1.8112,.7647,1.4016;-4.3841,1.7558,-.2114;-4.5995,-.1676,-1.3901;-3.2391,2.9035,1.3615;-5.1636,2.4214,-.5689;-2.6814,.9143,.8911; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=NN_PhI_TS.log chk=NN_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 14 12 12 1 12 1 1 1 14 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 2 0 0 1 0 1 1 1 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 1 4 5 5 5 6 7 7 8 8 9 9 10 16 16 17 17 18 18 18 19 20 2 3 4 16 6 6 10 11 7 8 12 9 13 10 14 15 17 24 20 21 20 22 24 24 23 1.2111 1.2087 2.4136 1.562 2.5473 1.3851 1.3992 1.0935 1.3852 1.3993 1.0936 1.3959 1.0933 1.3959 1.0924 1.0933 1.3317 1.3331 1.4014 1.0868 1.3859 1.0867 1.3417 1.02 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 6 6 10 4 4 5 6 6 8 7 7 9 8 8 10 5 5 9 1 1 17 16 16 20 20 20 22 17 17 18 16 16 18 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 3 4 16 4 16 16 10 11 11 5 7 7 8 12 12 9 13 13 10 14 14 9 15 15 17 24 24 20 21 21 22 24 24 18 23 23 18 19 19 118.8222 104.3972 110.3627 109.4068 108.6658 104.1461 118.3136 121.0611 120.6248 118.8285 118.3179 122.8524 118.3039 121.1159 120.5798 120.1786 119.8116 120.0097 120.1783 119.9069 119.9148 120.1731 119.8271 119.9997 130.0867 122.5107 107.3203 109.4667 119.7357 130.7952 131.6155 107.237 121.1439 104.9559 127.6009 127.4413 111.0101 117.8163 130.3269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 1 1 4 4 6 6 22 22 -1 -2 165.9954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6659 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 2 2 3 3 16 16 2 2 3 3 4 4 10 10 11 11 6 6 11 11 4 4 5 5 6 6 12 12 7 7 13 13 8 8 14 14 1 1 24 24 1 1 17 17 16 16 21 21 22 22 24 24 20 20 22 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 6 6 6 6 6 16 16 16 16 16 16 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 17 17 17 17 24 24 24 24 20 20 20 20 20 20 20 20 24 24 24 24 5 7 5 7 5 7 17 24 17 24 17 24 4 7 4 7 9 15 9 15 8 12 8 12 9 13 9 13 10 14 10 14 5 15 5 15 20 21 20 21 18 19 18 19 18 23 18 23 17 23 17 23 16 19 16 19 -171.1985 1.1583 56.5963 -131.0469 -57.7025 114.6543 -114.9311 61.3334 16.9942 -166.7413 133.5347 -50.2008 179.7287 0.1442 -0.525 179.8905 -0.0802 179.8006 -179.8277 0.0532 -179.7468 0.488 -0.1603 -179.9255 0.1125 -179.7933 179.879 -0.0267 -0.0555 -179.9606 179.8501 -0.055 0.039 -179.8417 179.9441 0.0634 176.8788 -2.6279 0.178 -179.3287 -177.7743 11.672 -0.7672 -171.3209 0.4378 179.9769 179.872 -0.5889 178.4191 -1.121 -0.8785 179.5814 1.0455 170.0691 -178.3409 -9.3173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 263 A 249 A 444 263 840.0814735280 24 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 26 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03031 0.00017 0.00164 0.00701 0.00749 0.00890 0.01302 0.01619 0.01705 0.01773 0.01891 0.01977 0.02122 0.02370 0.02402 0.02503 0.02714 0.03008 0.03046 0.03575 0.03968 0.04662 0.05353 0.05759 0.06841 0.07596 0.07942 0.09437 0.10553 0.10797 0.10820 0.11031 0.11388 0.11508 0.12136 0.12234 0.13915 0.17117 0.18498 0.18765 0.19452 0.22134 0.23582 0.23975 0.24443 0.27513 0.28483 0.35899 0.35944 0.36168 0.36202 0.36457 0.38114 0.38142 0.38364 0.39239 0.42419 0.42660 0.42796 0.44934 0.46055 0.48383 0.49460 0.51326 0.52620 0.59222 2.559665153e-11 0.00000000e+00 Linear search 1 2 0.00011008 0.00000000 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 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 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 2.28650 2.27905 4.79855 2.88515 4.50288 2.62540 2.64163 2.06608 2.62518 2.64158 2.06626 2.63677 2.06599 2.63677 2.06435 2.06590 2.52695 2.52732 2.64579 2.05301 2.61776 2.05322 2.54016 1.91780 2.05137 2.12134 1.78324 1.94686 1.85413 1.94227 1.77028 2.07754 2.10667 2.09897 2.08003 2.08174 2.12140 2.07803 2.10597 2.09917 2.09776 2.09068 2.09474 2.09345 2.09489 2.09485 2.09819 2.09022 2.09477 2.28456 2.12629 1.86812 1.91102 2.08777 2.28439 2.29732 1.87044 2.11542 1.83629 2.22506 2.22184 1.93881 2.07083 2.26680 3.02933 3.13273 0.31680 -2.75818 -1.94571 1.26250 2.31297 -0.76200 -2.64322 0.61045 -0.21302 3.04065 1.75282 -1.27670 -3.13618 -0.00051 0.00776 -3.13975 0.00078 -3.13953 3.14003 -0.00028 3.13592 -0.00858 0.00026 3.13894 -0.00027 3.13950 -3.13897 0.00080 0.00054 3.14064 -3.13922 0.00088 -0.00080 3.13951 -3.14090 -0.00059 -3.03918 0.10033 0.00286 -3.14081 3.04250 0.01329 -0.01055 -3.03976 0.00538 -3.13572 -3.13381 0.00827 3.13375 -0.00832 -0.01147 3.12963 0.01398 3.02698 -3.13079 -0.11779 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00004 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 -0.00001 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 0.00004 0.00011 0.00007 0.00013 0.00008 0.00013 0.00009 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00003 0.00001 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00004 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 -0.00001 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 0.00004 0.00011 0.00007 0.00013 0.00008 0.00013 0.00009 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 2.28650 2.27905 4.79853 2.88516 4.50290 2.62540 2.64164 2.06608 2.62518 2.64158 2.06626 2.63676 2.06599 2.63677 2.06435 2.06590 2.52695 2.52732 2.64579 2.05301 2.61776 2.05322 2.54016 1.91780 2.05137 2.12133 1.78325 1.94686 1.85410 1.94226 1.77032 2.07754 2.10667 2.09897 2.08004 2.08173 2.12140 2.07804 2.10597 2.09917 2.09776 2.09068 2.09474 2.09345 2.09489 2.09485 2.09819 2.09022 2.09477 2.28456 2.12630 1.86811 1.91102 2.08777 2.28439 2.29732 1.87044 2.11542 1.83629 2.22506 2.22184 1.93881 2.07082 2.26680 3.02933 3.13277 0.31691 -2.75811 -1.94558 1.26258 2.31311 -0.76191 -2.64324 0.61043 -0.21306 3.04061 1.75277 -1.27675 -3.13619 -0.00049 0.00775 -3.13973 0.00077 -3.13954 3.14003 -0.00028 3.13593 -0.00856 0.00023 3.13892 -0.00026 3.13951 -3.13896 0.00080 0.00055 3.14064 -3.13921 0.00088 -0.00081 3.13950 -3.14090 -0.00059 -3.03919 0.10032 0.00286 -3.14082 3.04251 0.01328 -0.01055 -3.03978 0.00538 -3.13572 -3.13381 0.00827 3.13376 -0.00832 -0.01147 3.12964 0.01398 3.02700 -3.13079 -0.11777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000425 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.460042e-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 1 1 1 1 4 5 5 5 6 7 7 8 8 9 9 10 16 16 17 17 18 18 18 19 20 2 3 4 16 6 6 10 11 7 8 12 9 13 10 14 15 17 24 20 21 20 22 24 24 23 1.21 1.206 2.5393 1.5268 2.3828 1.3893 1.3979 1.0933 1.3892 1.3979 1.0934 1.3953 1.0933 1.3953 1.0924 1.0932 1.3372 1.3374 1.4001 1.0864 1.3853 1.0865 1.3442 1.0149 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 6 6 10 4 4 5 6 6 8 7 7 9 8 8 10 5 5 9 1 1 17 16 16 20 20 20 22 17 17 18 16 16 18 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 3 4 16 4 16 16 10 11 11 5 7 7 8 12 12 9 13 13 10 14 14 9 15 15 17 24 24 20 21 21 22 24 24 18 23 23 18 19 19 121.5438 102.1719 111.5471 106.2338 111.2839 101.4294 119.0342 120.7034 120.2623 119.1767 119.275 121.5474 119.0625 120.6634 120.2738 120.1929 119.787 120.02 119.9457 120.0282 120.026 120.2173 119.7609 120.0217 130.8958 121.8274 107.0351 109.4935 119.6204 130.886 131.6265 107.1683 121.2049 105.2116 127.4865 127.3019 111.0856 118.6495 129.8781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 1 4 6 22 -1 173.5675 -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 2 2 3 3 16 16 2 2 3 3 4 4 10 10 11 11 6 6 11 11 4 4 5 5 6 6 12 12 7 7 13 13 8 8 14 14 1 1 24 24 1 1 17 17 16 16 21 21 22 22 24 24 20 20 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 6 6 6 6 6 16 16 16 16 16 16 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 17 17 17 17 24 24 24 24 20 20 20 20 20 20 20 20 24 24 24 5 7 5 7 5 7 17 24 17 24 17 24 4 7 4 7 9 15 9 15 8 12 8 12 9 13 9 13 10 14 10 14 5 15 5 15 20 21 20 21 18 19 18 19 18 23 18 23 17 23 17 23 16 19 16 18.151 -158.0321 -111.4808 72.336 132.5237 -43.6595 -151.4453 34.9764 -12.2052 174.2164 100.4291 -73.1493 -179.6901 -0.0293 0.4447 -179.8945 0.0447 -179.882 179.9106 -0.0162 179.6751 -0.4913 0.0147 179.8482 -0.0154 179.8801 -179.8496 0.0459 0.0312 179.9455 -179.8641 0.0502 -0.046 179.8805 -179.9603 -0.0338 -174.1321 5.7486 0.164 -179.9553 174.3227 0.7617 -0.6045 -174.1655 0.3085 -179.6636 -179.5543 0.4736 179.5509 -0.477 -0.6573 179.3149 0.801 173.4329 -179.3809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.564180 2.258107 4.343251 0.000000 4.752995 5.518457 5.082756 5.818442 8.558523 7.353416 7.312429 8.515132 9.584355 9.602811 8.819284 6.524356 8.744363 10.534187 10.565034 3.284406 2.233503 2.218088 4.222752 1.085536 2.772134 2.765335 0.000000 2.504646 2.761399 3.496124 3.650729 6.387894 5.500687 6.033776 7.313174 8.012951 7.606969 6.331943 5.679691 7.917730 9.044592 8.396949 1.337402 2.150490 1.344195 1.014857 2.196608 3.174434 2.121492 3.250525 0.000000 C9H11BIN2(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 0 273.82516999999996 AuxInfo=1/0/N:9,8,10,20,7,5,18,17,6,1,4,24,16/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:24nB4HHI2C3C3C3C3C3C3HHHHHNC3C3HC3HHHN/rB:s1;s1;s1;;s4s5;s6;s7;s8;s5s9;s5;s7;s8;s9;s10;s1;s16;;;s17s18;s17;s18;s20;s16s18s19;/rC:-2.4311,-1.5361,-.2193;-2.5017,-2.2334,.7671;-2.6429,-1.9784,-1.3211;.0058,-.8226,-.1972;3.15,-.6006,.7517;2.2133,.0595,-.0339;2.5318,1.2246,-.7201;3.8262,1.7419,-.6156;4.7802,1.0926,.1687;4.4423,-.0769,.8507;2.8849,-1.5177,1.2845;1.7839,1.731,-1.3363;4.0903,2.6571,-1.1522;5.7912,1.4988,.2478;5.1893,-.5877,1.464;-3.1395,-.1995,-.013;-3.7385,.6177,-.8856;-3.7187,1.6329,1.0806;-2.6467,-.0063,1.9466;-4.1277,1.7937,-.2331;-3.8487,.3094,-1.9215;-3.7991,2.2844,1.9464;-4.6404,2.6488,-.6625;-3.1415,.4223,1.1711; 1.2820864 0.2432135 0.2216606 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= 258 258 258 258 258 MxSgAt= 24 MxSgA2= 24. 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 0.7765 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7251 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= 72 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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 2.83D-14 1.33D-09 XBig12= 1.37D-01 9.35D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.83D-14 1.33D-09 XBig12= 1.51D-02 2.40D-02. 69 vectors produced by pass 2 Test12= 2.83D-14 1.33D-09 XBig12= 4.28D-04 3.96D-03. 69 vectors produced by pass 3 Test12= 2.83D-14 1.33D-09 XBig12= 6.68D-06 6.64D-04. 69 vectors produced by pass 4 Test12= 2.83D-14 1.33D-09 XBig12= 1.08D-07 6.36D-05. 69 vectors produced by pass 5 Test12= 2.83D-14 1.33D-09 XBig12= 1.24D-09 6.42D-06. 69 vectors produced by pass 6 Test12= 2.83D-14 1.33D-09 XBig12= 1.29D-11 4.62D-07. 47 vectors produced by pass 7 Test12= 2.83D-14 1.33D-09 XBig12= 1.29D-13 3.32D-08. 15 vectors produced by pass 8 Test12= 2.83D-14 1.33D-09 XBig12= 1.34D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 545 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 222.606 17.581 151.402 20.887 -11.772 152.244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B H H I C C C C C C H H H H H N C C H C H H H N 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 14 13 13 1 13 1 1 1 14 0.06551 -0.00114 -0.00089 0.00042 -0.00482 0.54948 -0.00248 0.04205 -0.00955 0.04092 0.00660 0.00675 0.00161 0.00076 0.00159 -0.01916 0.00994 0.00342 -0.00009 -0.00231 -0.00036 -0.00030 0.00011 0.00035 93.96539 -5.10739 -3.98682 0.37572 -5.42186 617.72491 -2.78696 47.27552 -10.73652 45.99917 29.50190 30.15280 7.20076 3.39939 7.10186 -6.19097 11.17649 3.84278 -0.39033 -2.60051 -1.58886 -1.35557 0.47573 0.11257 33.52919 -1.82244 -1.42260 0.13406 -1.93466 220.41961 -0.99446 16.86908 -3.83106 16.41365 10.52701 10.75927 2.56941 1.21299 2.53412 -2.20909 3.98805 1.37120 -0.13928 -0.92793 -0.56694 -0.48370 0.16975 0.04017 31.34348 -1.70364 -1.32986 0.12533 -1.80854 206.05085 -0.92963 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1.319 9 C 13 0.2535 -0.4298 0.8666 -0.3591 0.7901 0.4968 0.8982 0.4371 -0.046 -0.0316 0.005 0.0266 -4.239 0.667 3.572 -1.512 0.238 1.274 -1.414 0.222 1.191 10 C 13 -0.1489 0.8204 0.552 0.9862 0.0819 0.1442 -0.0731 -0.5659 0.8213 -0.0093 -0.0077 0.017 -4.937 -4.122 9.058 -1.762 -1.471 3.232 -1.647 -1.375 3.022 11 H 1 -0.1574 0.8871 0.434 0.8989 0.3107 -0.3089 0.4089 -0.3415 0.8463 -0.0093 -0.0079 0.0172 -4.953 -4.222 9.175 -1.767 -1.507 3.274 -1.652 -1.408 3.06 12 H 1 0.5476 0.6488 -0.5283 -0.3907 0.7566 0.5243 0.7399 -0.0807 0.6678 -0.0039 -0.0039 0.0078 -2.096 -2.071 4.167 -0.748 -0.739 1.487 -0.699 -0.691 1.39 13 H 1 -0.4019 0.7675 0.4995 0.8991 0.434 0.0565 0.1735 -0.4718 0.8645 -0.0021 6.0E-4 0.0015 -1.13 0.328 0.801 -0.403 0.117 0.286 -0.377 0.109 0.267 14 H 1 0.7902 0.0155 0.6126 -0.3899 0.7839 0.4831 -0.4727 -0.6206 0.6256 -0.0039 -0.0038 0.0077 -2.077 -2.043 4.12 -0.741 -0.729 1.47 -0.693 -0.681 1.374 15 H 1 -0.6485 -0.3669 0.667 0.4253 0.552 0.7172 -0.6313 0.7488 -0.2019 -0.0359 0.0157 0.0201 -1.384 0.607 0.777 -0.494 0.217 0.277 -0.462 0.202 0.259 16 N 14 0.3052 0.6742 0.6726 0.8511 -0.5099 0.1248 -0.4271 -0.5344 0.7294 -0.0167 -0.013 0.0297 -2.246 -1.741 3.987 -0.801 -0.621 1.423 -0.749 -0.581 1.33 17 C 13 0.6738 0.177 0.7174 -0.3417 0.9355 0.0902 -0.6551 -0.3059 0.6909 -0.0126 -0.011 0.0236 -1.691 -1.474 3.165 -0.603 -0.526 1.129 -0.564 -0.492 1.056 18 C 13 0.1377 -0.5817 0.8017 0.7895 0.5532 0.2659 0.5982 -0.5963 -0.5354 -0.0036 -1.0E-4 0.0037 -1.938 -0.053 1.991 -0.692 -0.019 0.71 -0.647 -0.018 0.664 19 H 1 -0.569 -0.2742 0.7753 0.7591 0.1875 0.6234 -0.3163 0.9432 0.1015 -0.0081 0.0033 0.0048 -1.091 0.446 0.645 -0.389 0.159 0.23 -0.364 0.149 0.215 20 C 13 0.4059 0.809 -0.4252 0.6368 -0.5841 -0.5033 0.6556 0.0665 0.7522 -0.0018 -9.0E-4 0.0027 -0.945 -0.475 1.42 -0.337 -0.169 0.507 -0.315 -0.158 0.473 21 H 1 0.4501 -0.4414 0.7763 0.8895 0.2982 -0.3461 -0.0787 0.8463 0.5269 -0.0017 -2.0E-4 0.002 -0.929 -0.122 1.051 -0.332 -0.044 0.375 -0.31 -0.041 0.351 22 H 1 -0.3923 -0.339 0.8551 0.4299 0.7543 0.4963 0.8132 -0.5622 0.1502 -8.0E-4 -1.0E-4 9.0E-4 -0.426 -0.039 0.466 -0.152 -0.014 0.166 -0.142 -0.013 0.155 23 H 1 -2.05581058e+00 2.15805073e+00 5.09120694e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 5 1 1 53 6 6 6 6 6 6 1 1 1 1 1 7 6 6 1 6 1 1 1 7 0.005425899 0.001044769 -0.000274541 0.000000403 -0.000001758 -0.000000855 -0.000001604 -0.000000120 0.000001139 -0.014212548 -0.005004730 0.000006825 0.000003352 0.000001442 -0.000000264 0.008781838 0.003950819 0.000272556 0.000003554 0.000002014 -0.000000318 0.000000703 -0.000001896 0.000001578 0.000000001 -0.000000032 0.000000032 -0.000000103 0.000000037 -0.000001747 -0.000000720 0.000000567 -0.000000081 -0.000000093 0.000001545 0.000001834 -0.000000479 0.000000598 0.000000840 0.000000122 -0.000000194 0.000000526 -0.000000029 -0.000000252 -0.000000308 0.000005093 0.000009854 -0.000002465 0.000002478 0.000002136 0.000003012 -0.000003443 -0.000004570 -0.000006527 0.000006620 -0.000002392 0.000000185 0.000002007 -0.000002464 -0.000000596 -0.000001098 -0.000000013 0.000000410 0.000001371 -0.000001091 0.000000085 -0.000000226 0.000000129 -0.000001261 -0.000013097 0.000005604 -0.000000059 0.014212548 0.002206227 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7824 0.7826 0.7867 0.7848 0.7859 0.7867 0.7858 0.7855 0.7859 0.7857 0.7861 0.7862 0.7855 0.7867 0.7853 0.7864 0.7849 0.7863 0.7851 0.7856 0.7857 0.7858 0.7858 0.7858 open 1 1 1 -781.127573762363 -781.127574124803 -0.000000362440 -781.127574155107 -0.000000030304 -781.127574156274 -0.000000001167 -781.127574156524 -0.000000000250 -781.127574156546 -0.000000000023 -781.127574156559 -0.000000000013 -781.127574156569 -0.000000000009 -781.127574157 8 0.7858 5.916509969228e+02 -3.437005632244e+03 1.220941085588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572719102 LenY= 1572649492 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. 0.7858 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 B H H I C C C C C C H H H H H N C C H C H H H N 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 14 13 13 1 13 1 1 1 14 0.09701 -0.00329 -0.00301 0.00048 -0.00439 0.43788 -0.00611 0.02824 -0.00675 0.02914 0.00446 0.00434 0.00109 0.00052 0.00110 -0.03931 0.02010 0.01256 -0.00040 -0.00925 -0.00149 -0.00117 0.00030 0.00589 139.14915 -14.71201 -13.46982 0.43523 -4.93167 492.25953 -6.86651 31.74865 -7.59010 32.75832 19.95269 19.39802 4.86753 2.33638 4.91389 -12.70275 22.60065 14.12033 -1.77587 -10.39525 -6.66800 -5.24763 1.33566 1.90324 49.65188 -5.24961 -4.80637 0.15530 -1.75974 175.65044 -2.45014 11.32871 -2.70834 11.68898 7.11962 6.92169 1.73686 0.83368 1.75340 -4.53266 8.06447 5.03849 -0.63368 -3.70928 -2.37931 -1.87249 0.47660 0.67912 46.41516 -4.90740 -4.49305 0.14518 -1.64503 164.20010 -2.29042 10.59021 -2.53178 10.92700 6.65550 6.47048 1.62363 0.77933 1.63910 -4.23718 7.53877 4.71004 -0.59237 -3.46748 -2.22420 -1.75042 0.44553 0.63485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.193267 -0.000604 -0.000082 -0.046049 0.029545 0.423063 -0.000499 0.011789 0.016849 0.015590 -0.000661 -0.005129 -0.001140 0.000293 0.002733 -0.081495 0.064670 0.058377 -0.001236 -0.016399 -0.001326 -0.001325 -0.000544 0.034003 -0.079060 -0.005117 -0.012486 0.020784 -0.010921 -0.171309 0.027777 -0.006668 0.000386 -0.010845 0.000503 0.006115 0.002560 0.000252 -0.002015 0.032818 -0.017738 -0.021653 -0.001521 0.007124 -0.004829 -0.000704 0.000031 -0.015800 -0.114207 0.005720 0.012568 0.025266 -0.018624 -0.251755 -0.027278 -0.005121 -0.017236 -0.004745 0.000158 -0.000986 -0.001420 -0.000545 -0.000718 0.048677 -0.046933 -0.036724 0.002756 0.009275 0.006155 0.002029 0.000513 -0.018202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.112296 0.006897 0.008181 -0.021793 -0.009650 0.278623 0.027243 0.011051 0.010316 0.007286 -0.005448 0.000852 0.002902 0.000164 -0.002110 -0.065757 0.065047 0.045966 -0.001913 -0.012815 0.000886 0.001034 -0.000944 0.019723 -0.006267 -0.000491 0.003984 -0.001018 0.041219 0.036033 0.003956 -0.005538 0.011641 -0.001503 0.005654 -0.000347 -0.001489 0.000568 0.003337 0.032071 -0.033141 -0.026298 -0.000689 0.008257 0.001173 -0.002032 0.000589 -0.023563 -0.002991 -0.018054 0.012460 -0.000681 -0.039018 0.065488 -0.049010 0.011921 -0.021268 0.013123 -0.006951 -0.008529 -0.002610 -0.001155 -0.001229 0.015779 -0.018063 -0.010088 0.000982 0.004123 0.001136 0.005711 0.000286 -0.005957 -0.3325 0.9335 0.1342 0.0639 -0.1197 0.9907 0.9409 0.338 -0.0199 -0.1195 -0.1142 0.2337 -20.458 -19.561 40.019 -7.3 -6.98 14.28 -6.824 -6.525 13.349 1 B 11 -0.2674 0.7911 0.5501 0.9383 0.0838 0.3355 -0.2193 -0.6059 0.7647 -0.02 -2.0E-4 0.0202 -10.672 -0.087 10.759 -3.808 -0.031 3.839 -3.56 -0.029 3.589 2 H 1 -0.313 0.8981 -0.3089 0.8894 0.1632 -0.427 0.333 0.4084 0.8499 -0.0196 -5.0E-4 0.0201 -10.47 -0.263 10.733 -3.736 -0.094 3.83 -3.492 -0.088 3.58 3 H 1 0.9584 0.285 0.015 -0.064 0.1633 0.9845 -0.2781 0.9445 -0.1747 -0.0525 0.0252 0.0273 -5.648 2.711 2.937 -2.015 0.967 1.048 -1.884 0.904 0.98 4 I 127 -0.2964 0.5472 0.7828 0.5952 0.7468 -0.2967 0.7469 -0.378 0.547 -0.0615 -0.0031 0.0646 -8.254 -0.417 8.671 -2.945 -0.149 3.094 -2.753 -0.139 2.892 5 C 13 -0.2536 0.7531 -0.6071 -0.28 0.5435 0.7913 0.9259 0.3707 0.073 -0.3179 -0.2195 0.5375 -42.665 -29.458 72.123 -15.224 -10.511 25.735 -14.231 -9.826 24.058 6 C 13 -0.2894 0.5284 0.7981 0.8994 -0.1353 0.4156 0.3276 0.8381 -0.4361 -0.0612 -0.0028 0.0639 -8.207 -0.371 8.579 -2.929 -0.133 3.061 -2.738 -0.124 2.862 7 C 13 -0.3341 0.7156 -0.6134 -0.2619 0.5546 0.7898 0.9054 0.4246 0.0021 -0.022 0.0051 0.017 -2.958 0.683 2.276 -1.056 0.244 0.812 -0.987 0.228 0.759 8 C 13 -0.2806 0.5429 0.7915 -0.2533 0.7535 -0.6067 0.9258 0.3707 0.0739 -0.036 0.014 0.0219 -4.824 1.884 2.94 -1.721 0.672 1.049 -1.609 0.629 0.981 9 C 13 -0.1737 0.7839 -0.5961 -0.2585 0.5478 0.7957 0.9502 0.2924 0.1075 -0.0224 0.0048 0.0177 -3.011 0.641 2.37 -1.074 0.229 0.846 -1.004 0.214 0.791 10 C 13 -0.1514 0.6267 0.7644 0.8383 0.4911 -0.2366 -0.5237 0.605 -0.5997 -0.0067 -0.0054 0.0121 -3.553 -2.907 6.46 -1.268 -1.037 2.305 -1.185 -0.97 2.155 11 H 1 -0.1202 0.5557 0.8227 0.9913 0.0229 0.1294 0.053 0.8311 -0.5536 -0.0067 -0.0052 0.0119 -3.573 -2.75 6.323 -1.275 -0.981 2.256 -1.192 -0.917 2.109 12 H 1 0.7576 -0.0963 0.6456 -0.4795 0.589 0.6505 0.4429 0.8024 -0.4 -0.0028 -0.0027 0.0055 -1.482 -1.433 2.915 -0.529 -0.511 1.04 -0.494 -0.478 0.972 13 H 1 -0.2933 0.5368 0.7911 0.9186 0.3876 0.0775 -0.265 0.7494 -0.6068 -0.0015 4.0E-4 0.0011 -0.822 0.219 0.603 -0.293 0.078 0.215 -0.274 0.073 0.201 14 H 1 0.484 0.8281 -0.283 -0.3216 0.469 0.8225 0.8138 -0.3071 0.4933 -0.0028 -0.0027 0.0056 -1.509 -1.453 2.962 -0.538 -0.519 1.057 -0.503 -0.485 0.988 15 H 1 0.8895 0.4067 -0.2083 0.2511 -0.0543 0.9664 -0.3818 0.9119 0.1504 -0.1191 0.0561 0.0629 -4.592 2.165 2.428 -1.639 0.772 0.866 -1.532 0.722 0.81 16 N 14 0.2335 0.061 0.9704 -0.4689 0.8814 0.0574 0.8518 0.4685 -0.2344 -0.056 -0.0535 0.1096 -7.521 -7.182 14.703 -2.684 -2.563 5.246 -2.509 -2.396 4.904 17 C 13 0.4205 -0.5142 0.7475 -0.1848 0.7581 0.6254 0.8883 0.4011 -0.2238 -0.0446 -0.0412 0.0858 -5.982 -5.526 11.508 -2.134 -1.972 4.106 -1.995 -1.843 3.839 18 C 13 0.6698 0.7412 -0.0439 0.6935 -0.6034 0.3937 -0.2653 0.2941 0.9182 -0.0033 0.0 0.0033 -1.765 0.02 1.744 -0.63 0.007 0.622 -0.589 0.007 0.582 19 H 1 0.8819 0.3911 -0.263 0.3699 -0.2285 0.9005 -0.2921 0.8915 0.3462 -0.0245 0.0116 0.0129 -3.294 1.559 1.734 -1.175 0.556 0.619 -1.099 0.52 0.579 20 C 13 -0.2048 0.9758 -0.0771 0.9656 0.1885 -0.1789 0.1601 0.1111 0.9808 -0.0051 -0.0014 0.0065 -2.724 -0.731 3.455 -0.972 -0.261 1.233 -0.909 -0.244 1.152 21 H 1 -0.4014 0.6999 -0.5908 0.9074 0.3915 -0.1528 -0.1244 0.5974 0.7922 -0.0061 -5.0E-4 0.0067 -3.264 -0.286 3.55 -1.165 -0.102 1.267 -1.089 -0.095 1.184 22 H 1 0.7737 0.5517 -0.3116 -0.2241 0.6983 0.6799 0.5926 -0.4562 0.6638 -0.0015 6.0E-4 8.0E-4 -0.776 0.327 0.449 -0.277 0.117 0.16 -0.259 0.109 0.15 23 H 1 PT21261.700S 2025-06-26T17:30:10.000 -14.58051 -14.56263 -10.39484 -10.38095 -10.34616 -10.30074 -10.29003 -10.28970 -10.28691 -10.28668 -10.28646 -6.91489 -6.85613 -4.93609 -4.92272 -4.92236 -1.96969 -1.96592 -1.96561 -1.95425 -1.95425 -1.22419 -0.98636 -0.94291 -0.93510 -0.82273 -0.82198 -0.76051 -0.75681 -0.75126 -0.72760 -0.67669 -0.66261 -0.61485 -0.61076 -0.59799 -0.58673 -0.56468 -0.53939 -0.52272 -0.51830 -0.49261 -0.48467 -0.46200 -0.44581 -0.42951 -0.41388 -0.41350 -0.40168 -0.37305 -0.33291 -0.31603 -0.30288 -0.28917 -0.22119 0.01024 0.07693 0.07696 0.08244 0.10382 0.12944 0.15062 0.16059 0.16872 0.18105 0.19338 0.19689 0.21786 0.22149 0.23399 0.24469 0.24712 0.25449 0.26368 0.26794 0.30646 0.32558 0.35042 0.35876 0.36581 0.38469 0.39169 0.40259 0.41244 0.43821 0.44398 0.45543 0.46124 0.46645 0.48685 0.50273 0.51129 0.51319 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2.62824 2.63943 2.65220 2.68026 2.69494 2.71671 2.74133 2.75150 2.78674 2.80145 2.82498 2.82561 2.84984 2.89518 2.93200 2.96862 2.98020 3.01243 3.05081 3.12164 3.15525 3.21211 3.30127 3.45263 3.50617 3.64558 3.69920 18.89003 19.00137 19.53525 56.64963 -14.58011 -14.56390 -10.39391 -10.37970 -10.34652 -10.29165 -10.28942 -10.28907 -10.28726 -10.28707 -10.28679 -6.91451 -6.85245 -4.93649 -4.92215 -4.92178 -1.96948 -1.96595 -1.96565 -1.95362 -1.95361 -1.22407 -0.98547 -0.94158 -0.93083 -0.82122 -0.81414 -0.76028 -0.75531 -0.74594 -0.72475 -0.67448 -0.65566 -0.61032 -0.60816 -0.59685 -0.58262 -0.56393 -0.53788 -0.51822 -0.51403 -0.49083 -0.47620 -0.45188 -0.44319 -0.42250 -0.41074 -0.40803 -0.39608 -0.34889 -0.32761 -0.31683 -0.30026 -0.28595 -0.01119 0.03739 0.07614 0.08424 0.08911 0.10471 0.14969 0.15330 0.16124 0.17820 0.18421 0.19553 0.19792 0.22035 0.22481 0.23476 0.24493 0.25036 0.25878 0.26891 0.27522 0.30810 0.32649 0.35847 0.36101 0.37012 0.38556 0.39440 0.40733 0.41501 0.44034 0.44648 0.45614 0.46213 0.46769 0.49133 0.50531 0.51220 0.51481 0.51781 0.52513 0.53885 0.54566 0.55163 0.56017 0.56302 0.57868 0.58197 0.58231 0.58482 0.59883 0.60336 0.64249 0.64910 0.65955 0.67074 0.67924 0.68650 0.70433 0.71076 0.72266 0.73572 0.73836 0.74598 0.75443 0.75950 0.76543 0.77509 0.77916 0.78543 0.79222 0.80617 0.82218 0.83480 0.83723 0.84398 0.84459 0.85168 0.86128 0.89780 0.92555 0.94266 0.95937 0.96839 0.98160 1.00678 1.04427 1.06304 1.09687 1.12403 1.15457 1.17633 1.17780 1.18459 1.24916 1.27254 1.28445 1.30643 1.33039 1.34283 1.34524 1.35078 1.37146 1.37549 1.38074 1.40628 1.44743 1.49739 1.51097 1.55933 1.57008 1.58737 1.64075 1.67132 1.72792 1.73741 1.75982 1.76246 1.76735 1.80231 1.80967 1.84174 1.84944 1.85111 1.85475 1.85908 1.86943 1.87912 1.88325 1.89362 1.91751 1.94617 1.95670 1.95963 1.97847 1.99247 2.01800 2.03413 2.04416 2.04934 2.08014 2.08489 2.08847 2.11512 2.13075 2.17862 2.18968 2.19361 2.23987 2.25063 2.25128 2.27481 2.28622 2.36306 2.37163 2.38079 2.40758 2.41009 2.41222 2.43189 2.45122 2.45186 2.45720 2.61315 2.63044 2.64254 2.65714 2.68231 2.69605 2.72206 2.74186 2.75580 2.78816 2.80284 2.82540 2.82606 2.85052 2.89596 2.94578 2.97030 2.98268 3.01256 3.05158 3.12604 3.15539 3.21449 3.30476 3.45316 3.50670 3.64615 3.70246 18.89112 19.00254 19.53368 56.64994 2-A. -2.30395612e+00 1.76028594e+00 9.01671155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8561 4.4742 2.2918 7.7178 -77.3045 -97.7571 -91.0086 -12.2098 -2.6294 -2.0138 11.3856 -9.0671 -2.3185 -12.2098 -2.6294 -2.0138 -49.9875 -6.5484 6.3089 -9.7405 44.0535 14.0531 -36.0467 -2.9462 -0.0851 -14.7338 -5083.3433 -845.2803 -343.3623 -171.0139 70.9494 -105.3472 0.6537 -38.4451 12.5539 -952.7196 -884.1632 -190.4804 -23.8259 -31.4303 -47.5030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -781.1275742 0.785795 0. 0.750622 8.601E-9 9.291E-7 6.9758973,-3.2102339,-3.7656635,-5.5131861,-8.7485892,-2.2349024 C01 [X(C9H11B1I1N2)] -2.1137664 0.6694202 2.0745359 -0.000000035 0.000000638 -0.000000013 -0.000000076 0.000000263 -0.000000832 0.000000613 0.000000861 0.000000011 0.000002884 -0.000000335 -0.000001886 0.000000984 0.000000382 -0.000001018 -0.000002907 -0.000001194 0.000002238 0.000001017 -0.000000278 -0.000001193 0.000000824 -0.000001003 0.000000606 -0.000000709 -0.000000715 0.000000278 0.000000244 0.000000428 0.000000530 -0.000000193 -0.000000018 -0.000000355 0.000000328 -0.000000171 0.000000063 0.000000330 -0.000000459 0.000000535 0.000000057 -0.000000590 0.000000242 -0.000000148 -0.000000405 0.000000134 -0.000001026 -0.000002213 0.000000648 -0.000000159 0.000001238 -0.000000326 -0.000000452 0.000000171 -0.000000364 0.000000451 -0.000000508 -0.000000566 0.000000020 0.000000337 0.000000377 0.000000215 0.000000517 0.000000005 -0.000000139 0.000000002 -0.000000078 0.000000172 0.000000394 0.000000055 -0.000002293 0.000002658 0.000000908 273.82516999999996 AuxInfo=1/0/N:9,8,10,20,7,5,18,17,6,1,4,24,16/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:24nB4HHI2C3C3C3C3C3C3HHHHHNC3C3HC3HHHN/rB:s1;s1;s1;;s4s5;s6;s7;s8;s5s9;s5;s7;s8;s9;s10;s1;s16;;;s17s18;s17;s18;s20;s16s18s19;/rC:-2.5396,-.7756,-1.2209;-2.5614,-1.954,-.9473;-2.8723,-.3741,-2.3084;-.0744,-.2157,-.9812;3.1488,-.6277,-.4551;2.1845,.3714,-.5012;2.5053,1.7026,-.2672;3.8307,2.0412,.0208;4.8127,1.0512,.0713;4.4719,-.2807,-.1668;2.8812,-1.6709,-.6432;1.7352,2.4776,-.3095;4.0967,3.0855,.205;5.8477,1.319,.2957;5.2407,-1.0571,-.1295;-3.1516,.0701,-.1068;-3.7791,1.2502,-.1476;-3.529,.6957,1.9801;-2.4775,-1.0841,1.4208;-4.043,1.6843,1.1571;-3.9973,1.7094,-1.1077;-3.4962,.6022,3.0621;-4.5433,2.5987,1.4606;-3.0143,-.2563,1.1829; Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.02 66 C1[X(C9H11BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.82516999999996 AuxInfo=1/0/N:9,8,10,20,7,5,18,17,6,1,4,24,16/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:24nB4HHI2C3C3C3C3C3C3HHHHHNC3C3HC3HHHN/rB:s1;s1;s1;;s4s5;s6;s7;s8;s5s9;s5;s7;s8;s9;s10;s1;s16;;;s17s18;s17;s18;s20;s16s18s19;/rC:-2.5396,-.7756,-1.2209;-2.5614,-1.954,-.9473;-2.8723,-.3741,-2.3084;-.0744,-.2157,-.9812;3.1488,-.6277,-.4551;2.1845,.3714,-.5012;2.5053,1.7026,-.2671;3.8307,2.0412,.0208;4.8127,1.0512,.0713;4.4719,-.2807,-.1668;2.8812,-1.6709,-.6432;1.7352,2.4776,-.3095;4.0967,3.0855,.205;5.8477,1.319,.2957;5.2407,-1.0571,-.1295;-3.1516,.0701,-.1068;-3.7791,1.2502,-.1476;-3.529,.6957,1.9801;-2.4775,-1.0841,1.4208;-4.043,1.6843,1.1571;-3.9973,1.7094,-1.1077;-3.4962,.6022,3.0621;-4.5433,2.5987,1.4606;-3.0143,-.2563,1.1829; 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 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 14 12 12 1 12 1 1 1 14 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 2 0 0 1 0 1 1 1 2 2.7500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "NN_PhI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 5 5 5 6 7 7 8 8 9 9 10 16 16 17 17 18 18 18 19 20 2 3 4 16 6 6 10 11 7 8 12 9 13 10 14 15 17 24 20 21 20 22 24 24 23 1.21 1.206 2.5393 1.5268 2.3828 1.3893 1.3979 1.0933 1.3892 1.3979 1.0934 1.3953 1.0933 1.3953 1.0924 1.0932 1.3372 1.3374 1.4001 1.0864 1.3853 1.0865 1.3442 1.0149 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 6 6 10 4 4 5 6 6 8 7 7 9 8 8 10 5 5 9 1 1 17 16 16 20 20 20 22 17 17 18 16 16 18 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 3 4 16 4 16 16 10 11 11 5 7 7 8 12 12 9 13 13 10 14 14 9 15 15 17 24 24 20 21 21 22 24 24 18 23 23 18 19 19 121.5438 102.1719 111.5471 106.2338 111.2839 101.4294 119.0342 120.7034 120.2623 119.1767 119.275 121.5474 119.0625 120.6634 120.2738 120.1929 119.787 120.02 119.9457 120.0282 120.026 120.2173 119.7609 120.0217 130.8958 121.8274 107.0351 109.4935 119.6204 130.886 131.6265 107.1683 121.2049 105.2116 127.4865 127.3019 111.0856 118.6495 129.8781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 1 1 4 4 6 6 22 22 -1 -2 173.5675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4921 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 2 2 3 3 16 16 2 2 3 3 4 4 10 10 11 11 6 6 11 11 4 4 5 5 6 6 12 12 7 7 13 13 8 8 14 14 1 1 24 24 1 1 17 17 16 16 21 21 22 22 24 24 20 20 22 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 6 6 6 6 6 16 16 16 16 16 16 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 17 17 17 17 24 24 24 24 20 20 20 20 20 20 20 20 24 24 24 24 5 7 5 7 5 7 17 24 17 24 17 24 4 7 4 7 9 15 9 15 8 12 8 12 9 13 9 13 10 14 10 14 5 15 5 15 20 21 20 21 18 19 18 19 18 23 18 23 17 23 17 23 16 19 16 19 18.151 -158.0321 -111.4808 72.336 132.5237 -43.6595 -151.4453 34.9764 -12.2052 174.2164 100.4291 -73.1493 -179.6901 -0.0293 0.4447 -179.8945 0.0447 -179.882 179.9106 -0.0162 179.6751 -0.4913 0.0147 179.8482 -0.0154 179.8801 -179.8496 0.0459 0.0312 179.9455 -179.8641 0.0502 -0.046 179.8805 -179.9603 -0.0338 -174.1321 5.7486 0.164 -179.9553 174.3227 0.7617 -0.6045 -174.1655 0.3085 -179.6636 -179.5543 0.4736 179.5509 -0.477 -0.6573 179.3149 0.801 173.4329 -179.3809 -6.749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02774 0.00021 0.00185 0.00641 0.00666 0.00898 0.01296 0.01545 0.01620 0.01726 0.01887 0.02082 0.02314 0.02345 0.02398 0.02623 0.02783 0.02921 0.02987 0.03048 0.03284 0.04389 0.05019 0.05511 0.05645 0.07292 0.08511 0.09426 0.10550 0.10812 0.10882 0.11186 0.11506 0.11612 0.12165 0.12334 0.12484 0.14571 0.17537 0.18961 0.19445 0.21128 0.23718 0.24092 0.24275 0.26942 0.28569 0.35932 0.36017 0.36165 0.36210 0.36466 0.38076 0.38195 0.38411 0.38949 0.42098 0.42501 0.42869 0.44867 0.47717 0.48595 0.49221 0.50842 0.52587 0.57462 R5 R3 D7 D8 R4 1 -0.74507 0.59174 -0.13978 -0.13160 -0.10581 A2 A6 D10 D9 A3 Angle between quadratic step and forces= 65.74 degrees. 1 2 0.00015414 0.00000001 0.00000001 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 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 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 2.28650 2.27905 4.79855 2.88515 4.50288 2.62540 2.64163 2.06608 2.62518 2.64158 2.06626 2.63677 2.06599 2.63677 2.06435 2.06590 2.52695 2.52732 2.64579 2.05301 2.61776 2.05322 2.54016 1.91780 2.05137 2.12134 1.78324 1.94686 1.85413 1.94227 1.77028 2.07754 2.10667 2.09897 2.08003 2.08174 2.12140 2.07803 2.10597 2.09917 2.09776 2.09068 2.09474 2.09345 2.09489 2.09485 2.09819 2.09022 2.09477 2.28456 2.12629 1.86812 1.91102 2.08777 2.28439 2.29732 1.87044 2.11542 1.83629 2.22506 2.22184 1.93881 2.07083 2.26680 3.02933 3.13273 0.31680 -2.75818 -1.94571 1.26250 2.31297 -0.76200 -2.64322 0.61045 -0.21302 3.04065 1.75282 -1.27670 -3.13618 -0.00051 0.00776 -3.13975 0.00078 -3.13953 3.14003 -0.00028 3.13592 -0.00858 0.00026 3.13894 -0.00027 3.13950 -3.13897 0.00080 0.00054 3.14064 -3.13922 0.00088 -0.00080 3.13951 -3.14090 -0.00059 -3.03918 0.10033 0.00286 -3.14081 3.04250 0.01329 -0.01055 -3.03976 0.00538 -3.13572 -3.13381 0.00827 3.13375 -0.00832 -0.01147 3.12963 0.01398 3.02698 -3.13079 -0.11779 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 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0.00007 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 -0.00001 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 0.00003 0.00006 0.00001 -0.00006 0.00004 -0.00003 0.00004 -0.00003 -0.00004 -0.00005 -0.00006 -0.00008 -0.00008 -0.00010 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00003 2.28650 2.27905 4.79852 2.88516 4.50290 2.62540 2.64164 2.06608 2.62518 2.64158 2.06626 2.63676 2.06599 2.63677 2.06435 2.06590 2.52696 2.52732 2.64579 2.05301 2.61776 2.05322 2.54016 1.91780 2.05137 2.12133 1.78325 1.94686 1.85408 1.94226 1.77035 2.07754 2.10667 2.09897 2.08003 2.08174 2.12140 2.07804 2.10597 2.09917 2.09776 2.09068 2.09474 2.09345 2.09489 2.09485 2.09819 2.09022 2.09477 2.28455 2.12630 1.86811 1.91102 2.08777 2.28439 2.29732 1.87044 2.11542 1.83629 2.22506 2.22184 1.93881 2.07082 2.26681 3.02936 3.13279 0.31681 -2.75824 -1.94567 1.26247 2.31302 -0.76203 -2.64326 0.61040 -0.21309 3.04057 1.75273 -1.27680 -3.13620 -0.00048 0.00774 -3.13973 0.00077 -3.13954 3.14003 -0.00029 3.13594 -0.00855 0.00023 3.13892 -0.00026 3.13951 -3.13896 0.00080 0.00055 3.14064 -3.13921 0.00088 -0.00081 3.13950 -3.14090 -0.00059 -3.03920 0.10031 0.00286 -3.14082 3.04252 0.01328 -0.01054 -3.03979 0.00538 -3.13572 -3.13382 0.00826 3.13376 -0.00832 -0.01147 3.12964 0.01397 3.02701 -3.13079 -0.11776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000857 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.697919e-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 1 1 1 1 4 5 5 5 6 7 7 8 8 9 9 10 16 16 17 17 18 18 18 19 20 2 3 4 16 6 6 10 11 7 8 12 9 13 10 14 15 17 24 20 21 20 22 24 24 23 1.21 1.206 2.5393 1.5268 2.3828 1.3893 1.3979 1.0933 1.3892 1.3979 1.0934 1.3953 1.0933 1.3953 1.0924 1.0932 1.3372 1.3374 1.4001 1.0864 1.3853 1.0865 1.3442 1.0149 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 6 6 10 4 4 5 6 6 8 7 7 9 8 8 10 5 5 9 1 1 17 16 16 20 20 20 22 17 17 18 16 16 18 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 3 4 16 4 16 16 10 11 11 5 7 7 8 12 12 9 13 13 10 14 14 9 15 15 17 24 24 20 21 21 22 24 24 18 23 23 18 19 19 121.5438 102.1719 111.5471 106.2338 111.2839 101.4294 119.0342 120.7034 120.2623 119.1767 119.275 121.5474 119.0625 120.6634 120.2738 120.1929 119.787 120.02 119.9457 120.0282 120.026 120.2173 119.7609 120.0217 130.8958 121.8274 107.0351 109.4935 119.6204 130.886 131.6265 107.1683 121.2049 105.2116 127.4865 127.3019 111.0856 118.6495 129.8781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 1 4 6 22 -1 173.5675 -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 2 2 3 3 16 16 2 2 3 3 4 4 10 10 11 11 6 6 11 11 4 4 5 5 6 6 12 12 7 7 13 13 8 8 14 14 1 1 24 24 1 1 17 17 16 16 21 21 22 22 24 24 20 20 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 6 6 6 6 6 16 16 16 16 16 16 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 17 17 17 17 24 24 24 24 20 20 20 20 20 20 20 20 24 24 24 5 7 5 7 5 7 17 24 17 24 17 24 4 7 4 7 9 15 9 15 8 12 8 12 9 13 9 13 10 14 10 14 5 15 5 15 20 21 20 21 18 19 18 19 18 23 18 23 17 23 17 23 16 19 16 18.151 -158.0321 -111.4808 72.336 132.5237 -43.6595 -151.4453 34.9764 -12.2052 174.2164 100.4291 -73.1493 -179.6901 -0.0293 0.4447 -179.8945 0.0447 -179.882 179.9106 -0.0162 179.6751 -0.4913 0.0147 179.8482 -0.0154 179.8801 -179.8496 0.0459 0.0312 179.9455 -179.8641 0.0502 -0.046 179.8805 -179.9603 -0.0338 -174.1321 5.7486 0.164 -179.9553 174.3227 0.7617 -0.6045 -174.1655 0.3085 -179.6636 -179.5543 0.4736 179.5509 -0.477 -0.6573 179.3149 0.801 173.4329 -179.3809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 263 A 249 A 249 444 263 55 54 843.2988319359 24 24 24 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 -0.0128563595 0.000000 1.209962 0.000000 1.206020 2.108386 0.000000 2.539285 3.034402 3.100758 0.000000 5.741636 5.882825 6.304995 3.291766 0.000000 4.914322 5.303740 5.421532 2.382819 1.389304 0.000000 5.701086 6.285293 6.115413 3.293180 2.424782 1.389185 0.000000 7.075032 7.599782 7.495884 4.620310 2.795363 2.402180 1.397866 0.000000 7.685265 8.027820 8.170301 5.157219 2.421636 2.774417 2.421315 1.395317 0.000000 7.107561 7.271604 7.650681 4.619167 1.397893 2.401956 2.794835 2.416099 1.395318 0.000000 5.524565 5.458438 6.128454 3.311754 1.093325 2.162561 3.415172 3.888686 3.413385 2.165621 0.000000 5.448613 6.205327 5.775494 3.313578 3.415004 2.162109 1.093416 2.165796 3.413316 3.888248 4.316828 0.000000 7.809058 8.429357 8.176344 5.450069 3.888634 3.394315 2.160479 1.093272 2.160680 3.407357 4.981956 2.492210 0.000000 8.776940 9.108815 9.256728 6.249624 3.411339 3.866822 3.411118 2.160048 1.092405 2.160026 4.315209 4.315330 2.488953 0.000000 7.861519 7.895920 8.428239 5.448285 2.160187 3.393979 3.888061 3.407326 2.160662 1.093227 2.491546 4.981472 4.310577 2.488923 0.000000 1.526755 2.269780 2.263229 3.211764 6.348525 5.359144 5.889997 7.256294 8.026508 7.631849 6.301932 5.451413 7.856729 9.094525 8.467709 0.000000 2.606202 3.519892 2.851242 4.070452 7.184505 6.038358 6.301832 7.652610 8.596890 8.391872 7.289644 5.651529 8.094500 9.637294 9.310248 1.337206 0.000000 3.659269 4.065411 4.468414 4.640512 7.230173 6.237483 6.517480 7.733963 8.564716 8.341338 7.319470 6.010741 8.186206 9.547231 9.188624 2.211112 2.212913 0.000000 2.660420 2.524321 3.816662 3.506933 5.948381 5.248498 5.953456 7.177764 7.715440 7.173613 5.772456 5.781527 7.879326 8.737876 7.872428 2.029795 3.098839 2.141513 0.000000 3.737176 4.456653 4.197263 4.892084 7.724474 6.576912 6.701494 7.963271 8.944489 8.838482 7.902199 6.013960 8.314164 9.934950 9.765167 2.235597 1.400093 1.385258 3.191312 0.000000 2.883246 3.938086 2.654861 4.371674 7.546881 6.353992 6.556775 7.915877 8.912911 8.750675 7.678367 5.838558 8.314461 9.952270 9.692874 2.098676 1.086406 3.283472 4.062838 2.265345 0.000000 4.599741 4.846033 5.494018 5.359654 7.618400 6.709733 6.950783 8.062459 8.842203 8.642723 7.718084 6.500148 8.484239 9.771202 9.448446 3.231680 3.286613 1.086515 2.564180 2.258107 4.343251 0.000000 4.752995 5.518457 5.082756 5.818442 8.558523 7.353416 7.312429 8.515132 9.584355 9.602811 8.819284 6.524356 8.744363 10.534187 10.565034 3.284406 2.233503 2.218088 4.222752 1.085536 2.772134 2.765335 0.000000 2.504646 2.761399 3.496124 3.650729 6.387894 5.500687 6.033776 7.313174 8.012951 7.606969 6.331943 5.679691 7.917730 9.044592 8.396949 1.337402 2.150490 1.344195 1.014857 2.196608 3.174434 2.121492 3.250525 0.000000 C9H11BIN2(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 0 273.82516999999996 AuxInfo=1/0/N:9,8,10,20,7,5,18,17,6,1,4,24,16/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:24nB4HHI2C3C3C3C3C3C3HHHHHNC3C3HC3HHHN/rB:s1;s1;s1;;s4s5;s6;s7;s8;s5s9;s5;s7;s8;s9;s10;s1;s16;;;s17s18;s17;s18;s20;s16s18s19;/rC:-2.4311,-1.5361,-.2193;-2.5017,-2.2334,.7671;-2.6429,-1.9784,-1.3211;.0058,-.8226,-.1972;3.15,-.6006,.7517;2.2133,.0595,-.0339;2.5318,1.2246,-.7201;3.8262,1.7419,-.6156;4.7802,1.0926,.1687;4.4423,-.0769,.8507;2.8849,-1.5177,1.2845;1.7839,1.731,-1.3363;4.0903,2.6571,-1.1522;5.7912,1.4988,.2478;5.1893,-.5877,1.464;-3.1395,-.1995,-.013;-3.7385,.6177,-.8856;-3.7187,1.6329,1.0806;-2.6467,-.0063,1.9466;-4.1277,1.7937,-.2331;-3.8487,.3094,-1.9215;-3.7991,2.2844,1.9464;-4.6404,2.6488,-.6625;-3.1415,.4223,1.1711; 1.2820864 0.2432135 0.2216606 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -781.127574156560 -781.127574157 1 0.7858 5.916509959581e+02 -3.437005632634e+03 1.220941086943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572719102 LenY= 1572649492 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. 0.7858 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7237 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= 72 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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.83D-14 1.33D-09 XBig12= 2.99D+02 9.45D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.83D-14 1.33D-09 XBig12= 2.15D+01 1.16D+00. 72 vectors produced by pass 2 Test12= 2.83D-14 1.33D-09 XBig12= 9.07D-01 2.18D-01. 72 vectors produced by pass 3 Test12= 2.83D-14 1.33D-09 XBig12= 2.16D-02 2.31D-02. 72 vectors produced by pass 4 Test12= 2.83D-14 1.33D-09 XBig12= 3.66D-04 2.20D-03. 72 vectors produced by pass 5 Test12= 2.83D-14 1.33D-09 XBig12= 4.07D-06 2.33D-04. 72 vectors produced by pass 6 Test12= 2.83D-14 1.33D-09 XBig12= 3.94D-08 1.93D-05. 47 vectors produced by pass 7 Test12= 2.83D-14 1.33D-09 XBig12= 3.32D-10 1.74D-06. 12 vectors produced by pass 8 Test12= 2.83D-14 1.33D-09 XBig12= 2.44D-12 1.17D-07. 3 vectors produced by pass 9 Test12= 2.83D-14 1.33D-09 XBig12= 1.88D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 566 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.097 2.516 144.301 11.805 -11.980 113.679 240.758 5.449 169.168 17.456 -17.647 144.854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B H H I C C C C C C H H H H H N C C H C H H H N 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 14 13 13 1 13 1 1 1 14 0.09701 -0.00329 -0.00301 0.00048 -0.00439 0.43788 -0.00611 0.02824 -0.00675 0.02914 0.00446 0.00434 0.00109 0.00052 0.00110 -0.03931 0.02010 0.01256 -0.00040 -0.00925 -0.00149 -0.00117 0.00030 0.00589 139.14926 -14.71205 -13.46984 0.43523 -4.93166 492.25927 -6.86650 31.74866 -7.59010 32.75832 19.95269 19.39801 4.86753 2.33638 4.91388 -12.70282 22.60082 14.12047 -1.77588 -10.39537 -6.66805 -5.24768 1.33569 1.90324 49.65192 -5.24962 -4.80638 0.15530 -1.75974 175.65035 -2.45014 11.32871 -2.70834 11.68898 7.11961 6.92169 1.73685 0.83368 1.75340 -4.53268 8.06453 5.03854 -0.63368 -3.70933 -2.37932 -1.87250 0.47661 0.67912 46.41520 -4.90741 -4.49306 0.14518 -1.64503 164.20002 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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) 0 2-A -781.1275742 0.785795 0. 0.750622 3.362E-9 9.253E-7 0.1858881 0.1984876 -780.9290865 -780.9281423 -780.9872903 6.9758843,-3.2102268,-3.7656575,-5.5131804,-8.7485918,-2.2349035 C01 [X(C9H11B1I1N2)] -2.1137653 0.6694209 2.0745356 -0.1765336 0.1818386 0.3167578 0.1505489 0.4106005 0.0345194 0.2394808 0.0438987 0.3622119 -0.1319954 -0.1380158 -0.0636014 -0.0917199 -0.2978127 -0.0343252 0.0601259 0.0722218 -0.1446226 -0.2137152 -0.0306542 -0.1638305 0.0573892 -0.1262279 0.0475897 -0.0984711 -0.017957 -0.2261726 1.2940341 -0.0519248 -0.3069193 0.4195579 -0.2614635 -0.1027598 0.3219993 -0.0181176 -0.3038421 -0.6073256 -0.0140907 -0.0047814 -0.4270921 0.0219037 0.0362956 -0.1519848 0.0151641 -0.077298 0.0556606 0.2240504 0.3085323 0.0117967 -0.0243732 0.084482 0.0458746 0.0489468 -0.0471844 -0.7076108 -0.1777949 -0.0010743 0.0731075 -0.0012306 -0.0196259 -0.1043214 -0.0240644 -0.0851738 0.0789519 0.0401628 0.024793 -0.1608841 0.0825124 0.0357397 0.0073164 0.030738 -0.1086506 -0.0396707 0.0318828 0.0411613 0.0151237 -0.1003206 0.0133571 0.0167295 0.0100754 -0.1260868 0.0310634 -0.0730651 0.0213942 0.1417207 0.0713982 0.0088903 0.0378254 0.0127735 -0.1119883 0.1189135 -0.0533888 -0.018143 0.0377915 -0.0436785 -0.0295682 0.0098157 -0.0277169 0.0996977 0.0732331 0.1005738 -0.0129232 0.0269479 0.009827 0.0027209 0.0024075 0.0036937 0.1007852 -0.0344277 -0.0502986 -0.0141317 -0.0893449 -0.0966819 -0.0321678 -0.0385718 -0.0373568 0.1088688 -0.1133007 -0.0412335 -0.0408543 -0.0472313 0.0606627 -0.0146212 -0.047706 -0.0155909 0.1119769 -0.1211134 0.0794706 -0.0107077 0.0840871 -0.0190651 -0.0028922 -0.0321133 -0.0033038 0.1140731 0.2692491 -0.0608782 -0.0852989 -0.620311 -0.0964568 -0.0568268 -0.5863878 -0.1491242 -0.0343721 -0.1019251 0.0024435 -0.0278569 0.2042609 0.0192216 0.032338 -0.2075897 0.0506034 0.3562701 -0.271496 -0.1255414 0.1983361 0.4251887 0.2405296 -0.3832541 0.4523273 -0.0521586 -0.101067 0.2684851 0.0152047 -0.0033681 0.0790184 0.3342817 -0.0898471 -0.0497194 -0.0807595 0.2487418 -0.0589705 -0.0704825 -0.0699793 -0.14434 -0.0564543 0.1055828 0.3189459 0.0547832 -0.4008866 0.1376745 0.0043524 0.0170187 -0.0289963 0.1264778 -0.0154601 0.0256046 0.0029519 0.0664478 0.1363849 0.0226194 -0.0057029 0.0293346 0.1134356 0.0226077 -0.0283617 0.0135397 0.0904245 0.1449626 0.0417248 0.0107159 0.044589 0.0865083 -0.0173267 0.0237074 -0.0196403 0.1062077 -0.0305282 0.1430449 -0.1095362 -0.190543 -0.4535941 0.3745519 -0.2169333 0.0863997 0.0016395 304.3509034|-1.6787778|142.4244845|-9.3322533|14.3276699|115.30207 -0.000000073 0.000000643 -0.000000001 -0.000000072 0.000000247 -0.000000829 0.000000605 0.000000867 -0.000000009 0.000002939 -0.000000315 -0.000001864 0.000000857 0.000000405 -0.000001041 -0.000002799 -0.000001154 0.000002261 0.000001000 -0.000000346 -0.000001208 0.000000785 -0.000000993 0.000000596 -0.000000725 -0.000000644 0.000000287 0.000000209 0.000000427 0.000000520 -0.000000181 -0.000000004 -0.000000352 0.000000356 -0.000000199 0.000000067 0.000000327 -0.000000493 0.000000533 0.000000078 -0.000000592 0.000000249 -0.000000108 -0.000000442 0.000000136 -0.000001009 -0.000002246 0.000000690 -0.000000171 0.000001273 -0.000000330 -0.000000434 0.000000136 -0.000000387 0.000000434 -0.000000479 -0.000000574 0.000000019 0.000000341 0.000000362 0.000000210 0.000000518 0.000000001 -0.000000137 0.000000004 -0.000000072 0.000000169 0.000000398 0.000000056 -0.000002282 0.000002646 0.000000910 273.82516999999996 AuxInfo=1/0/N:9,8,10,20,7,5,18,17,6,1,4,24,16/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:24nB4HHI2C3C3C3C3C3C3HHHHHNC3C3HC3HHHN/rB:s1;s1;s1;;s4s5;s6;s7;s8;s5s9;s5;s7;s8;s9;s10;s1;s16;;;s17s18;s17;s18;s20;s16s18s19;/rC:-2.5396,-.7756,-1.2209;-2.5614,-1.954,-.9473;-2.8723,-.3741,-2.3084;-.0744,-.2157,-.9812;3.1488,-.6277,-.4551;2.1845,.3714,-.5012;2.5053,1.7026,-.2672;3.8307,2.0412,.0208;4.8127,1.0512,.0713;4.4719,-.2807,-.1668;2.8812,-1.6709,-.6432;1.7352,2.4776,-.3095;4.0967,3.0855,.205;5.8477,1.319,.2957;5.2407,-1.0571,-.1295;-3.1516,.0701,-.1068;-3.7791,1.2502,-.1476;-3.529,.6957,1.9801;-2.4775,-1.0841,1.4208;-4.043,1.6843,1.1571;-3.9973,1.7094,-1.1077;-3.4962,.6022,3.0621;-4.5433,2.5987,1.4606;-3.0143,-.2563,1.1829; Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C9H11BIN2)] 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 0 273.82516999999996 AuxInfo=1/0/N:9,8,10,20,7,5,18,17,6,1,4,24,16/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:24nB4HHI2C3C3C3C3C3C3HHHHHNC3C3HC3HHHN/rB:s1;s1;s1;;s4s5;s6;s7;s8;s5s9;s5;s7;s8;s9;s10;s1;s16;;;s17s18;s17;s18;s20;s16s18s19;/rC:-2.5396,-.7756,-1.2209;-2.5614,-1.954,-.9473;-2.8723,-.3741,-2.3084;-.0744,-.2157,-.9812;3.1488,-.6277,-.4551;2.1845,.3714,-.5012;2.5053,1.7026,-.2671;3.8307,2.0412,.0208;4.8127,1.0512,.0713;4.4719,-.2807,-.1668;2.8812,-1.6709,-.6432;1.7352,2.4776,-.3095;4.0967,3.0855,.205;5.8477,1.319,.2957;5.2407,-1.0571,-.1295;-3.1516,.0701,-.1068;-3.7791,1.2502,-.1476;-3.529,.6957,1.9801;-2.4775,-1.0841,1.4208;-4.043,1.6843,1.1571;-3.9973,1.7094,-1.1077;-3.4962,.6022,3.0621;-4.5433,2.5987,1.4606;-3.0143,-.2563,1.1829; chk=NN_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 14 12 12 1 12 1 1 1 14 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 2 0 0 1 0 1 1 1 2 2.7500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "NN_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 576 A 576 908 656 55 54 843.2988319359 24 24 24 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 -0.0128563595 0.000000 1.209962 0.000000 1.206020 2.108386 0.000000 2.539285 3.034402 3.100758 0.000000 5.741636 5.882825 6.304995 3.291766 0.000000 4.914322 5.303740 5.421532 2.382819 1.389304 0.000000 5.701086 6.285293 6.115413 3.293180 2.424782 1.389185 0.000000 7.075032 7.599782 7.495884 4.620310 2.795363 2.402180 1.397866 0.000000 7.685265 8.027820 8.170301 5.157219 2.421636 2.774417 2.421315 1.395317 0.000000 7.107561 7.271604 7.650681 4.619167 1.397893 2.401956 2.794835 2.416099 1.395318 0.000000 5.524565 5.458438 6.128454 3.311754 1.093325 2.162561 3.415172 3.888686 3.413385 2.165621 0.000000 5.448613 6.205327 5.775494 3.313578 3.415004 2.162109 1.093416 2.165796 3.413316 3.888248 4.316828 0.000000 7.809058 8.429357 8.176344 5.450069 3.888634 3.394315 2.160479 1.093272 2.160680 3.407357 4.981956 2.492210 0.000000 8.776940 9.108815 9.256728 6.249624 3.411339 3.866822 3.411118 2.160048 1.092405 2.160026 4.315209 4.315330 2.488953 0.000000 7.861519 7.895920 8.428239 5.448285 2.160187 3.393979 3.888061 3.407326 2.160662 1.093227 2.491546 4.981472 4.310577 2.488923 0.000000 1.526755 2.269780 2.263229 3.211764 6.348525 5.359144 5.889997 7.256294 8.026508 7.631849 6.301932 5.451413 7.856729 9.094525 8.467709 0.000000 2.606202 3.519892 2.851242 4.070452 7.184505 6.038358 6.301832 7.652610 8.596890 8.391872 7.289644 5.651529 8.094500 9.637294 9.310248 1.337206 0.000000 3.659269 4.065411 4.468414 4.640512 7.230173 6.237483 6.517480 7.733963 8.564716 8.341338 7.319470 6.010741 8.186206 9.547231 9.188624 2.211112 2.212913 0.000000 2.660420 2.524321 3.816662 3.506933 5.948381 5.248498 5.953456 7.177764 7.715440 7.173613 5.772456 5.781527 7.879326 8.737876 7.872428 2.029795 3.098839 2.141513 0.000000 3.737176 4.456653 4.197263 4.892084 7.724474 6.576912 6.701494 7.963271 8.944489 8.838482 7.902199 6.013960 8.314164 9.934950 9.765167 2.235597 1.400093 1.385258 3.191312 0.000000 2.883246 3.938086 2.654861 4.371674 7.546881 6.353992 6.556775 7.915877 8.912911 8.750675 7.678367 5.838558 8.314461 9.952270 9.692874 2.098676 1.086406 3.283472 4.062838 2.265345 0.000000 4.599741 4.846033 5.494018 5.359654 7.618400 6.709733 6.950783 8.062459 8.842203 8.642723 7.718084 6.500148 8.484239 9.771202 9.448446 3.231680 3.286613 1.086515 2.564180 2.258107 4.343251 0.000000 4.752995 5.518457 5.082756 5.818442 8.558523 7.353416 7.312429 8.515132 9.584355 9.602811 8.819284 6.524356 8.744363 10.534187 10.565034 3.284406 2.233503 2.218088 4.222752 1.085536 2.772134 2.765335 0.000000 2.504646 2.761399 3.496124 3.650729 6.387894 5.500687 6.033776 7.313174 8.012951 7.606969 6.331943 5.679691 7.917730 9.044592 8.396949 1.337402 2.150490 1.344195 1.014857 2.196608 3.174434 2.121492 3.250525 0.000000 C9H11BIN2(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 0 273.82516999999996 AuxInfo=1/0/N:9,8,10,20,7,5,18,17,6,1,4,24,16/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:24nB4HHI2C3C3C3C3C3C3HHHHHNC3C3HC3HHHN/rB:s1;s1;s1;;s4s5;s6;s7;s8;s5s9;s5;s7;s8;s9;s10;s1;s16;;;s17s18;s17;s18;s20;s16s18s19;/rC:-2.4311,-1.5361,-.2193;-2.5017,-2.2334,.7671;-2.6429,-1.9784,-1.3211;.0058,-.8226,-.1972;3.15,-.6006,.7517;2.2133,.0595,-.0339;2.5318,1.2246,-.7201;3.8262,1.7419,-.6156;4.7802,1.0926,.1687;4.4423,-.0769,.8507;2.8849,-1.5177,1.2845;1.7839,1.731,-1.3363;4.0903,2.6571,-1.1522;5.7912,1.4988,.2478;5.1893,-.5877,1.464;-3.1395,-.1995,-.013;-3.7385,.6177,-.8856;-3.7187,1.6329,1.0806;-2.6467,-.0063,1.9466;-4.1277,1.7937,-.2331;-3.8487,.3094,-1.9215;-3.7991,2.2844,1.9464;-4.6404,2.6488,-.6625;-3.1415,.4223,1.1711; 1.2820864 0.2432135 0.2216606 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= 636 636 636 636 636 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -781.411694427742 -781.532256531892 -0.120562104150 -781.657235417571 -0.124978885679 -781.657448607184 -0.000213189613 -781.657498673003 -0.000050065819 -781.657509768221 -0.000011095218 -781.657510707892 -0.000000939671 -781.657510992571 -0.000000284680 -781.657511113061 -0.000000120490 -781.657511178390 -0.000000065329 -781.657511206723 -0.000000028333 -781.657511217306 -0.000000010582 -781.657511219841 -0.000000002535 -781.657511220299 -0.000000000458 -781.657511220399 -0.000000000099 -781.657511220390 0.000000000009 -781.657511220430 -0.000000000040 -781.657511220 17 0.7860 5.947082773701e+02 -3.441169224359e+03 1.221517460192e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571989268 LenY= 1571558276 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. 0.7860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B H H I C C C C C C H H H H H N C C H C H H H N 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 14 13 13 1 13 1 1 1 14 0.04902 -0.00329 -0.00300 0.00162 0.00045 0.31209 -0.00088 0.02108 -0.00279 0.02175 0.00434 0.00422 0.00139 0.00050 0.00140 -0.02156 0.00765 0.00353 -0.00037 -0.00497 -0.00140 -0.00116 0.00025 0.00205 70.30932 -14.71747 -13.42247 1.45865 0.51135 350.84421 -0.99398 23.69439 -3.13224 24.45090 19.41774 18.87200 6.22344 2.23818 6.24669 -6.96571 8.60094 3.96453 -1.64724 -5.58230 -6.26501 -5.20285 1.13224 0.66189 25.08811 -5.25156 -4.78947 0.52048 0.18246 125.18994 -0.35468 8.45475 -1.11766 8.72469 6.92873 6.73400 2.22068 0.79864 2.22897 -2.48554 3.06903 1.41464 -0.58778 -1.99190 -2.23551 -1.85651 0.40401 0.23618 23.45266 -4.90922 -4.47725 0.48655 0.17057 117.02903 -0.33155 7.90360 -1.04480 8.15594 6.47706 6.29502 2.07592 0.74658 2.08367 -2.32351 2.86896 1.32243 -0.54946 -1.86206 -2.08978 -1.73548 0.37767 0.22078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.197357 0.000866 0.000928 -0.049953 0.030943 0.449449 -0.001904 0.013676 0.016968 0.017038 -0.000907 -0.005158 -0.001088 0.000458 0.002561 -0.084079 0.062549 0.057443 -0.001095 -0.015290 -0.001107 -0.000977 -0.000478 0.033245 -0.080232 -0.006031 -0.013148 0.022294 -0.012164 -0.181154 0.030206 -0.007508 0.000326 -0.011157 0.000712 0.006083 0.002446 0.000208 -0.001860 0.034952 -0.016507 -0.021124 -0.001546 0.006899 -0.004670 -0.000826 0.000019 -0.015464 -0.117125 0.005165 0.012219 0.027660 -0.018779 -0.268295 -0.028302 -0.006167 -0.017294 -0.005881 0.000196 -0.000925 -0.001358 -0.000666 -0.000701 0.049128 -0.046042 -0.036320 0.002641 0.008391 0.005777 0.001803 0.000459 -0.017781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.112186 0.006595 0.008103 -0.024436 -0.011272 0.295587 0.028983 0.011845 0.010380 0.008643 -0.005427 0.000619 0.002729 0.000273 -0.002002 -0.068815 0.064255 0.045466 -0.001877 -0.011719 0.000824 0.001219 -0.000948 0.019505 -0.006236 0.000461 0.002783 -0.001026 0.043785 0.039140 0.003115 -0.005031 0.011623 -0.001502 0.005563 -0.000186 -0.001362 0.000616 0.003189 0.032430 -0.032455 -0.025981 -0.000915 0.007886 0.001027 -0.002085 0.000655 -0.023445 -0.002414 -0.017562 0.011974 -0.001157 -0.040285 0.066305 -0.051313 0.011901 -0.021232 0.012965 -0.007135 -0.008648 -0.002557 -0.001200 -0.001255 0.016411 -0.018325 -0.010161 0.001201 0.003943 0.000895 0.005419 0.000174 -0.005825 -0.3312 0.9407 0.0736 0.0423 -0.0631 0.9971 0.9426 0.3333 -0.0189 -0.1199 -0.1172 0.2372 -20.531 -20.073 40.604 -7.326 -7.162 14.489 -6.849 -6.696 13.544 1 B 11 -0.2585 0.7937 0.5507 0.9446 0.0883 0.3162 -0.2023 -0.6019 0.7725 -0.0204 0.0016 0.0187 -10.865 0.873 9.992 -3.877 0.312 3.565 -3.624 0.291 3.333 2 H 1 -0.3075 0.9003 -0.3079 0.8978 0.1672 -0.4075 0.3154 0.4018 0.8597 -0.02 0.0012 0.0188 -10.677 0.626 10.05 -3.81 0.224 3.586 -3.561 0.209 3.352 3 H 1 0.956 0.2931 0.0155 -0.1082 0.3027 0.9469 -0.2729 0.9069 -0.3211 -0.0575 0.0274 0.0301 -6.177 2.946 3.231 -2.204 1.051 1.153 -2.06 0.983 1.078 4 I 127 -0.297 0.5476 0.7823 0.5946 0.7471 -0.2972 0.7472 -0.3768 0.5475 -0.0636 -0.0051 0.0687 -8.535 -0.685 9.22 -3.045 -0.245 3.29 -2.847 -0.229 3.075 5 C 13 -0.2537 0.7531 -0.607 -0.2794 0.5437 0.7914 0.926 0.3704 0.0725 -0.3342 -0.2366 0.5708 -44.846 -31.744 76.589 -16.002 -11.327 27.329 -14.959 -10.589 25.547 6 C 13 -0.2894 0.5277 0.7986 0.8994 -0.1355 0.4155 0.3275 0.8385 -0.4354 -0.0633 -0.0048 0.0682 -8.5 -0.648 9.148 -3.033 -0.231 3.264 -2.835 -0.216 3.051 7 C 13 -0.3191 0.7229 -0.6128 -0.2629 0.5537 0.7901 0.9105 0.4132 0.0134 -0.0228 0.0038 0.019 -3.063 0.516 2.547 -1.093 0.184 0.909 -1.022 0.172 0.849 8 C 13 -0.2802 0.5431 0.7915 -0.2534 0.7535 -0.6067 0.9259 0.3706 0.0736 -0.036 0.0139 0.022 -4.828 1.869 2.958 -1.723 0.667 1.056 -1.61 0.624 0.987 9 C 13 -0.1894 0.7785 -0.5984 -0.2619 0.5472 0.7949 0.9463 0.3073 0.1002 -0.0232 0.0035 0.0197 -3.117 0.475 2.642 -1.112 0.169 0.943 -1.04 0.158 0.881 10 C 13 -0.1459 0.6276 0.7648 0.8477 0.4778 -0.2304 -0.51 0.6147 -0.6017 -0.0067 -0.0055 0.0122 -3.586 -2.923 6.508 -1.279 -1.043 2.322 -1.196 -0.975 2.171 11 H 1 -0.1193 0.558 0.8212 0.9922 0.0369 0.119 0.0361 0.829 -0.5581 -0.0068 -0.0052 0.0119 -3.615 -2.752 6.366 -1.29 -0.982 2.272 -1.206 -0.918 2.124 12 H 1 -0.0823 0.4823 0.8721 0.8962 -0.347 0.2765 0.436 0.8043 -0.4037 -0.0026 -0.0026 0.0052 -1.411 -1.368 2.779 -0.503 -0.488 0.992 -0.471 -0.456 0.927 13 H 1 -0.2925 0.5372 0.7911 0.9169 0.3924 0.0726 -0.2715 0.7466 -0.6073 -0.0017 6.0E-4 0.0011 -0.912 0.333 0.579 -0.325 0.119 0.207 -0.304 0.111 0.193 14 H 1 -0.2442 0.5889 0.7704 0.534 0.7449 -0.4 0.8094 -0.3137 0.4964 -0.0027 -0.0026 0.0053 -1.426 -1.398 2.824 -0.509 -0.499 1.008 -0.476 -0.466 0.942 15 H 1 0.8892 0.4083 -0.2062 0.2448 -0.0439 0.9686 -0.3864 0.9118 0.139 -0.1232 0.0566 0.0666 -4.752 2.182 2.569 -1.695 0.779 0.917 -1.585 0.728 0.857 16 N 14 0.1769 0.1662 0.9701 -0.4993 0.8645 -0.057 0.8482 0.4743 -0.2359 -0.0551 -0.0524 0.1075 -7.394 -7.033 14.426 -2.638 -2.509 5.148 -2.466 -2.346 4.812 17 C 13 0.4141 -0.482 0.7721 -0.2029 0.778 0.5946 0.8873 0.4029 -0.2244 -0.0439 -0.0407 0.0847 -5.893 -5.468 11.361 -2.103 -1.951 4.054 -1.966 -1.824 3.789 18 C 13 0.6463 0.7611 -0.055 0.6934 -0.5557 0.4587 -0.3185 0.3347 0.8869 -0.0032 -2.0E-4 0.0034 -1.722 -0.104 1.826 -0.614 -0.037 0.652 -0.574 -0.035 0.609 19 H 1 0.8825 0.3841 -0.2715 0.3763 -0.2303 0.8974 -0.2821 0.8941 0.3478 -0.0228 0.0107 0.0121 -3.062 1.434 1.628 -1.093 0.512 0.581 -1.021 0.478 0.543 20 C 13 -0.1959 0.9786 -0.0632 0.9687 0.1831 -0.1678 0.1526 0.0941 0.9838 -0.0049 -0.0011 0.006 -2.611 -0.602 3.213 -0.932 -0.215 1.147 -0.871 -0.201 1.072 21 H 1 -0.4067 0.6994 -0.5877 0.9042 0.4002 -0.1493 -0.1308 0.5921 0.7952 -0.0061 -1.0E-4 0.0062 -3.248 -0.05 3.298 -1.159 -0.018 1.177 -1.084 -0.017 1.1 22 H 1 0.7731 0.5475 -0.3203 -0.1795 0.6731 0.7175 0.6084 -0.4972 0.6186 -0.0014 5.0E-4 0.001 -0.758 0.244 0.514 -0.271 0.087 0.183 -0.253 0.081 0.171 23 H 1 PT5709.700S 2025-06-26T17:42:52.000 -14.56754 -14.55237 -10.38123 -10.36817 -10.33326 -10.29151 -10.27860 -10.27830 -10.27524 -10.27495 -10.27483 -6.91652 -6.84520 -4.93542 -4.92503 -4.92475 -1.96959 -1.96667 -1.96646 -1.95755 -1.95755 -1.22748 -0.99187 -0.94614 -0.94254 -0.83096 -0.82974 -0.76136 -0.75706 -0.75361 -0.72946 -0.68252 -0.66796 -0.61335 -0.60783 -0.59541 -0.58809 -0.56405 -0.53683 -0.52258 -0.52170 -0.49300 -0.48605 -0.46268 -0.44670 -0.42823 -0.41497 -0.41377 -0.39989 -0.37286 -0.33470 -0.31696 -0.30698 -0.29193 -0.22294 0.00857 0.06984 0.07042 0.07618 0.08475 0.10973 0.12461 0.13264 0.14277 0.14854 0.15194 0.16106 0.16916 0.17340 0.18912 0.19441 0.19692 0.20149 0.20752 0.21546 0.22523 0.23100 0.23785 0.24115 0.25330 0.25456 0.26234 0.27726 0.28019 0.28353 0.29712 0.30100 0.30892 0.31487 0.31596 0.31992 0.32421 0.32946 0.33273 0.34456 0.34800 0.35667 0.36864 0.37079 0.37686 0.39207 0.39745 0.40583 0.41318 0.41693 0.42481 0.43586 0.44100 0.44198 0.45472 0.45813 0.46108 0.46492 0.47140 0.48242 0.49952 0.50133 0.50470 0.50528 0.50667 0.51314 0.51850 0.52422 0.53487 0.53775 0.54620 0.55221 0.55822 0.56449 0.57399 0.57793 0.58422 0.59011 0.60148 0.61413 0.62130 0.63246 0.64438 0.64748 0.67208 0.68057 0.68759 0.70475 0.71433 0.71855 0.72427 0.73353 0.74297 0.74733 0.76139 0.76154 0.77370 0.77835 0.78411 0.78752 0.79785 0.81221 0.81637 0.82430 0.84276 0.84619 0.85168 0.85820 0.87358 0.88840 0.90469 0.90990 0.93636 0.94043 0.94710 0.96042 0.96668 0.98933 0.99070 0.99247 0.99691 1.00393 1.00631 1.01369 1.02107 1.02830 1.03165 1.05085 1.06076 1.06265 1.07486 1.07703 1.08228 1.08878 1.09913 1.10194 1.11542 1.11939 1.12247 1.13767 1.15711 1.15732 1.17284 1.18473 1.18658 1.19966 1.21887 1.22677 1.23618 1.26521 1.27384 1.28338 1.29257 1.29352 1.29961 1.30576 1.31174 1.31434 1.32837 1.33335 1.35691 1.36022 1.36332 1.36985 1.37886 1.38330 1.39350 1.40092 1.40605 1.41057 1.42862 1.43603 1.43822 1.45072 1.45516 1.47002 1.47139 1.48217 1.49310 1.50731 1.52900 1.53999 1.54083 1.55070 1.55920 1.56382 1.56767 1.57543 1.58981 1.59418 1.61548 1.62289 1.62829 1.63765 1.66331 1.66992 1.67918 1.68919 1.69150 1.69954 1.71525 1.72987 1.75294 1.76060 1.77145 1.77855 1.78278 1.79241 1.79799 1.80692 1.82569 1.83891 1.85964 1.86616 1.89665 1.90714 1.93973 1.95123 1.96482 1.98499 1.99741 2.02403 2.02534 2.03706 2.04908 2.06568 2.07346 2.08385 2.09700 2.10253 2.10957 2.12216 2.16749 2.17904 2.18750 2.20499 2.21518 2.22780 2.23634 2.26270 2.27487 2.30012 2.30375 2.34002 2.37998 2.38531 2.39780 2.40676 2.42701 2.43977 2.45771 2.46047 2.46758 2.49311 2.51173 2.52323 2.56275 2.57799 2.62482 2.63163 2.64808 2.68802 2.70044 2.70246 2.70447 2.71399 2.73810 2.74384 2.75612 2.77602 2.80124 2.80317 2.81137 2.83160 2.83912 2.84296 2.86359 2.86761 2.87604 2.90499 2.91765 2.92025 2.96989 2.97526 2.98111 3.00017 3.00193 3.00986 3.01933 3.04132 3.04400 3.04640 3.05021 3.07850 3.08634 3.10747 3.12005 3.12295 3.12840 3.13636 3.13750 3.14262 3.14414 3.16333 3.16984 3.18082 3.18567 3.19621 3.20265 3.20729 3.21427 3.21799 3.22069 3.22317 3.23395 3.23784 3.25307 3.25386 3.25894 3.26964 3.27521 3.28897 3.30676 3.32182 3.32481 3.33666 3.35374 3.35971 3.38601 3.39791 3.41096 3.41630 3.41895 3.42287 3.43267 3.45172 3.45617 3.47076 3.47373 3.49209 3.49826 3.50851 3.52131 3.54052 3.56142 3.58145 3.59246 3.59455 3.59681 3.60170 3.61222 3.62653 3.63999 3.65598 3.66545 3.67622 3.68599 3.68987 3.69974 3.71602 3.73590 3.74639 3.76918 3.78562 3.78996 3.80082 3.83182 3.84779 3.85273 3.85521 3.85780 3.86237 3.86340 3.87617 3.90385 3.90503 3.90961 3.91767 3.92190 3.92614 3.93427 3.93831 3.96801 3.97265 3.98207 3.98468 3.99078 3.99733 4.02587 4.05327 4.06484 4.08339 4.09346 4.11078 4.13352 4.16687 4.17957 4.19623 4.19969 4.20320 4.24604 4.24959 4.25450 4.27080 4.27403 4.28118 4.28971 4.29448 4.32059 4.32890 4.33952 4.34184 4.34271 4.37037 4.38125 4.38815 4.39613 4.39741 4.40059 4.42162 4.42326 4.43536 4.43697 4.46387 4.50020 4.52946 4.56065 4.56911 4.59315 4.60051 4.61997 4.64719 4.66083 4.68820 4.70607 4.70945 4.72264 4.72394 4.73266 4.74113 4.74339 4.76740 4.78497 4.80178 4.81710 4.83553 4.85279 4.85672 4.87240 4.87698 4.89124 4.91175 4.92829 4.93802 4.97104 4.98903 5.00597 5.00725 5.03017 5.05455 5.05862 5.06342 5.14127 5.15092 5.15398 5.16448 5.17642 5.25432 5.25776 5.26075 5.29903 5.31188 5.33926 5.35164 5.39408 5.40767 5.41327 5.45434 5.47159 5.48081 5.50352 5.50936 5.55081 5.62335 5.65992 5.68583 5.72145 5.73349 5.73475 5.79589 5.81540 5.81659 5.91956 5.97631 6.01122 6.10787 6.12757 6.21770 6.22926 6.33248 6.65242 6.80178 6.92023 7.18171 15.74762 22.43568 22.96623 23.04674 23.18598 23.27346 23.31246 23.47090 23.61259 24.01215 32.68988 32.91598 34.85689 34.90194 35.17719 43.25094 119.84687 -14.56717 -14.55357 -10.38038 -10.36701 -10.33357 -10.28275 -10.27802 -10.27770 -10.27550 -10.27530 -10.27508 -6.91609 -6.84203 -4.93580 -4.92440 -4.92411 -1.96930 -1.96674 -1.96652 -1.95684 -1.95683 -1.22737 -0.99106 -0.94485 -0.93812 -0.82942 -0.82187 -0.76091 -0.75539 -0.74857 -0.72672 -0.68040 -0.66080 -0.60786 -0.60564 -0.59447 -0.58416 -0.56320 -0.53538 -0.51789 -0.51721 -0.49120 -0.47813 -0.45232 -0.44414 -0.42170 -0.41074 -0.40877 -0.39442 -0.34886 -0.32978 -0.31768 -0.30429 -0.28861 -0.01280 0.03391 0.06918 0.07673 0.08185 0.08592 0.12394 0.12634 0.13346 0.14384 0.14957 0.15396 0.16240 0.16999 0.17707 0.19047 0.19531 0.19953 0.20795 0.21582 0.22248 0.22694 0.23422 0.24244 0.24613 0.25409 0.25706 0.26415 0.27880 0.28082 0.28440 0.29821 0.30189 0.30976 0.31585 0.31665 0.32053 0.32580 0.33011 0.33488 0.34630 0.34901 0.36182 0.37104 0.37160 0.37859 0.39303 0.39832 0.40751 0.41465 0.41825 0.42635 0.43685 0.44253 0.44381 0.45617 0.46026 0.46293 0.46603 0.47460 0.48385 0.50164 0.50320 0.50638 0.50818 0.50918 0.51457 0.52124 0.52589 0.53593 0.53924 0.54728 0.55648 0.56181 0.56654 0.57590 0.58097 0.58634 0.59143 0.60401 0.61553 0.62997 0.63522 0.64483 0.64825 0.67436 0.68214 0.69071 0.70755 0.71725 0.72136 0.72875 0.73552 0.74490 0.74905 0.76158 0.76350 0.77725 0.78087 0.78871 0.79004 0.80057 0.81332 0.81770 0.82700 0.84590 0.84691 0.85458 0.85931 0.87591 0.89060 0.90688 0.91229 0.93818 0.94261 0.94820 0.96188 0.96927 0.99092 0.99302 0.99452 0.99813 1.00575 1.00833 1.01665 1.02239 1.03049 1.03483 1.05141 1.06113 1.06361 1.07584 1.07738 1.08516 1.08992 1.10008 1.10263 1.11631 1.12050 1.12578 1.13921 1.15841 1.16081 1.17480 1.18566 1.18751 1.20055 1.21987 1.22821 1.23812 1.26745 1.27665 1.28420 1.29388 1.29450 1.30100 1.30744 1.31325 1.31719 1.33086 1.33575 1.35861 1.36348 1.36486 1.37202 1.38064 1.38523 1.39494 1.40408 1.40840 1.41387 1.43373 1.43875 1.44187 1.45331 1.45550 1.47461 1.47532 1.48537 1.49514 1.50941 1.53344 1.54104 1.54316 1.55260 1.56111 1.56513 1.56865 1.57701 1.59221 1.59663 1.61853 1.62671 1.62934 1.64047 1.66565 1.67161 1.68243 1.68959 1.69345 1.70067 1.71757 1.73173 1.75419 1.76130 1.77264 1.77965 1.78761 1.79277 1.80045 1.81124 1.82738 1.84102 1.86280 1.87090 1.89810 1.91152 1.94082 1.95570 1.97427 1.98767 2.00161 2.02619 2.03193 2.04077 2.05361 2.07253 2.07935 2.09208 2.10697 2.10968 2.11934 2.13658 2.17977 2.18196 2.19416 2.21206 2.22293 2.23292 2.24804 2.26869 2.27930 2.30628 2.30954 2.34770 2.38219 2.38995 2.40715 2.40917 2.43052 2.45329 2.45842 2.46577 2.47516 2.49697 2.51333 2.52614 2.56936 2.58282 2.62742 2.63403 2.65083 2.68991 2.70258 2.70764 2.70948 2.71556 2.73905 2.74579 2.75988 2.77693 2.80382 2.80541 2.81250 2.83264 2.84086 2.84558 2.86532 2.86884 2.87924 2.90805 2.91840 2.92249 2.97186 2.98089 2.98533 3.00224 3.00246 3.01239 3.02127 3.04385 3.04720 3.04866 3.05360 3.07997 3.08689 3.10780 3.12189 3.12578 3.13060 3.13801 3.13922 3.14478 3.14593 3.16464 3.17196 3.18182 3.18682 3.19742 3.20560 3.20951 3.21653 3.22061 3.22249 3.22665 3.23524 3.24278 3.25438 3.25667 3.26386 3.27488 3.27814 3.29401 3.30831 3.32405 3.32724 3.33806 3.35599 3.36222 3.38743 3.40066 3.41309 3.41830 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-BERON214 GRUFOR 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-781.6575112 S2=0.786021 S2-1=0. S2A=0.750611 RMSD=6.350e-09 Dipole=-2.0929856,0.6799461,2.0032597 Quadrupole=6.8798978,-3.0402182,-3.8396796,-5.7523268,-8.6065732,-2.0514059 PG=C01 [X(C9H11B1I1N2)] 0 -2.5395940068 -0.7755953268 -1.2209023793 0 -2.561353917 -1.9540264994 -0.9473449031 0 -2.8723193292 -0.3740793391 -2.3083591959 0 -0.0744226895 -0.215745184 -0.981180157 0 3.1488207545 -0.6276642737 -0.4551126067 0 2.1844876783 0.371388784 -0.5011528524 0 2.5053303522 1.7026055894 -0.2671501039 0 3.8306571006 2.0411677288 0.0207976187 0 4.8126955823 1.0512398345 0.071310638 0 4.4719226973 -0.2807112428 -0.166790433 0 2.8812478824 -1.6709151568 -0.6432377634 0 1.7351566319 2.4775891575 -0.3094874499 0 4.0967118486 3.0854574813 0.2049673194 0 5.8477447078 1.3189535387 0.2957020474 0 5.2407017829 -1.0570683407 -0.1294548979 0 -3.1516252604 0.0700628565 -0.1067839744 0 -3.7791045088 1.2502010615 -0.1475645393 0 -3.5290338084 0.6957218423 1.9801109305 0 -2.4775210164 -1.0840598413 1.4208457377 0 -4.0430457398 1.6843399683 1.1570881073 0 -3.997346084 1.7094076233 -1.1076569046 0 -3.4962237105 0.6022249987 3.062097903 0 -4.5433321224 2.5986676624 1.460579882 0 -3.0143138257 -0.2563119227 1.1828939766