Gaussian 16 GINC-AMD11 OCHARAPALE Cl4F_isomer_48_0 opt ES64L-G16RevC.02 28-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 59 59 554 (5D, 7F) CBSB1 51 51 C1[X(C10H4ClF4)] C1[X(C10H4ClF4)] RHF STO-3G FOpt #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput pop=full IOP(3/74=-78) IOP(6/7=3) IOP(3/5=10) IOP(3/175=01217700) IOP(3/177=414500) IOP(3/178=4859300) SCF=YQC 231.55361279999997 -1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;19;11;12;13;14;15;16;17;18/rA:19nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:.8501,-.0003,0;-.5665,.0005,-.0001;-1.2745,-1.2178,-.0001;1.5081,1.2414,.0001;-1.2732,1.2195,-.0001;1.5068,-1.2427,0;-.6029,-2.3985,-.0001;.7943,2.3949,0;-.6004,2.3994,-.0001;.7917,-2.3954,0;2.8318,1.308,.0001;2.8304,-1.3108,.0001;1.4453,3.5513,0;1.4415,-3.5525,0;-2.3595,-1.1646,-.0001;-2.3583,1.1676,-.0002;-1.118,-3.346,-.0001;-1.1144,3.3475,-.0002;-3.5172,3.5015,.0001; /prod/precompiled/gaussian/16c2/g16/g16 /prod/precompiled/gaussian/16c2/g16/l1.exe "/data/udgqfd/ocharapale/anion_pi/fluronapthalene/anion/test/Cl4F_isomer_48_0_tmp/Gau-257795.inp" -scrdir="/data/udgqfd/ocharapale/anion_pi/fluronapthalene/anion/test/Cl4F_isomer_48_0_tmp/" nproc=32 mem = 60GB chk=Cl4F_isomer_48_0.chk #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=10,11=9,24=10,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4//1 5/5=2,8=4,13=1,38=1/8,2,8 6/7=3,28=1/1 7//1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=10,11=9,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=4,13=1,38=1/8,2,8 7//1,2,3,16 1/18=20,19=15/3(-5) 2/9=110/2 6/7=3,19=2,28=1/1 99/9=1/99 Cl4F_isomer_48_0 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 12 12 19 19 19 19 1 1 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 3 -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 /prod/precompiled/gaussian/16c2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 18 2 4 6 3 5 7 15 8 11 9 16 10 12 10 17 9 13 18 14 19 1.4166 1.4053 1.4053 1.409 1.409 1.3583 1.0863 1.3565 1.3254 1.3583 1.0864 1.3565 1.3253 1.3946 1.0784 1.3946 1.3271 1.0784 1.3271 2.4077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 4 1 1 3 2 2 7 1 1 8 2 2 9 1 1 10 3 3 10 4 4 9 5 5 8 6 6 7 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 18 4 6 6 3 5 5 7 15 15 8 11 11 9 16 16 10 12 12 10 17 17 9 13 13 8 18 18 7 14 14 19 117.8894 117.8906 124.22 120.1312 120.1331 119.7357 120.2078 117.3587 122.4335 120.3268 120.7989 118.8743 120.2066 117.3649 122.4285 120.3265 120.802 118.8714 119.5046 121.8405 118.6549 121.9393 118.8701 119.1906 119.5049 121.8444 118.6507 121.9392 118.8692 119.1916 122.1307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 4 4 6 6 2 2 6 6 2 2 4 4 1 1 5 5 1 1 3 3 2 2 15 15 1 1 11 11 2 2 16 16 1 1 12 12 3 3 17 17 4 4 13 13 5 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 9 18 18 3 5 3 5 8 11 8 11 10 12 10 12 7 15 7 15 9 16 9 16 10 17 10 17 9 13 9 13 8 18 8 18 7 14 7 14 6 14 6 14 5 18 5 18 19 19 -179.9985 0.001 0.0013 -179.9992 -0.0024 -179.9981 179.9979 0.0022 -0.0011 -179.9997 179.9987 0.0001 -0.0005 179.9964 -179.9999 -0.0031 0.0018 179.999 -179.9987 -0.0015 -0.0006 -179.9995 -179.9973 0.0038 0.001 -179.9981 179.9967 -0.0023 -0.0033 179.9986 179.9996 0.0015 0.0 179.9994 179.9986 -0.002 0.0009 -179.9985 179.9998 0.0004 0.0019 -179.9999 -179.999 -0.0008 0.0131 -179.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 633 A 554 A 845 633 1044.3140168506 19 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE0DH ExCW=0 ScaHFX= 0.500000 ScaDFX= 0.500000 0.500000 0.875000 0.875000 ScalE2= 0.125000 0.125000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 NBasis= 554 RedAO= T EigKep= 1.59D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.63D-07 NBFU= 551 Berny optimization. local minimum Step number 30 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.01634 0.01964 0.01985 0.02024 0.02143 0.02246 0.02291 0.02301 0.02344 0.02391 0.02422 0.02454 0.02519 0.02743 0.02859 0.06398 0.09702 0.14205 0.15295 0.16144 0.21180 0.22476 0.22999 0.24023 0.24516 0.24841 0.25003 0.25035 0.25481 0.25656 0.33335 0.35593 0.36204 0.36595 0.38536 0.39543 0.42115 0.42991 0.44210 0.44887 0.46807 0.50852 0.51601 0.53736 0.54722 0.59656 0.60351 0.60539 0.60938 0.99035 -3.12497889e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.67689 2.65566 2.65566 2.66266 2.66266 2.56682 2.05285 2.56337 2.50451 2.56682 2.05285 2.56336 2.50454 2.63549 2.03797 2.63549 2.50781 2.03795 2.50779 9.01629 2.05760 2.05760 2.16798 2.09670 2.09670 2.08979 2.09799 2.04828 2.13691 2.10007 2.10835 2.07476 2.09800 2.04834 2.13685 2.10009 2.10835 2.07475 2.08578 2.12653 2.07088 2.12824 2.07467 2.08028 2.08576 2.12653 2.07090 2.12822 2.07469 2.08028 1.29070 3.14159 -0.00003 -0.00001 3.14156 0.00004 -3.14159 -3.14155 0.00001 -0.00000 3.14157 3.14158 -0.00002 0.00001 -3.14154 -3.14156 0.00008 -0.00000 3.14159 3.14156 -0.00003 0.00001 -3.14159 3.14155 -0.00005 -0.00001 3.14157 -3.14157 0.00001 0.00003 -3.14147 -3.14156 0.00012 0.00002 3.14159 -3.14156 0.00002 -0.00002 3.14159 3.14158 0.00000 -0.00002 3.14148 3.14158 -0.00010 -0.00012 3.14156 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 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 -0.00001 0.00001 -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 -0.00002 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00009 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00010 0.00002 0.00004 0.00001 0.00004 -0.00004 -0.00000 -0.00004 -0.00000 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00005 -0.00004 -0.00008 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00004 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00008 -0.00002 -0.00008 -0.00002 0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00009 0.00001 0.00007 0.00005 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00040 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00006 0.00008 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00006 -0.00001 -0.00007 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00003 -0.00009 -0.00002 -0.00008 -0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00003 0.00008 0.00000 0.00006 0.00010 0.00004 2.67689 2.65565 2.65565 2.66266 2.66266 2.56683 2.05286 2.56336 2.50453 2.56683 2.05287 2.56336 2.50453 2.63549 2.03797 2.63549 2.50781 2.03796 2.50780 9.01589 2.05760 2.05760 2.16799 2.09671 2.09671 2.08977 2.09798 2.04827 2.13693 2.10008 2.10835 2.07475 2.09799 2.04827 2.13692 2.10008 2.10836 2.07475 2.08577 2.12653 2.07088 2.12823 2.07467 2.08029 2.08577 2.12653 2.07089 2.12823 2.07468 2.08028 1.29070 -3.14158 -0.00000 0.00000 3.14158 0.00000 -3.14158 -3.14158 0.00002 -0.00001 -3.14159 3.14157 -0.00000 0.00001 -3.14159 -3.14157 0.00001 0.00000 3.14158 3.14158 -0.00002 -0.00001 3.14158 3.14159 -0.00000 -0.00000 -3.14158 3.14158 -0.00001 -0.00000 -3.14156 -3.14158 0.00004 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14156 3.14159 -0.00004 -0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000358 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.590672e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 18 2 4 6 3 5 7 15 8 11 9 16 10 12 10 17 9 13 18 14 19 1.4165 1.4053 1.4053 1.409 1.409 1.3583 1.0863 1.3565 1.3253 1.3583 1.0863 1.3565 1.3253 1.3946 1.0784 1.3946 1.3271 1.0784 1.3271 4.7712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 7 1 1 8 2 2 9 1 1 10 3 3 10 4 4 9 5 5 8 6 6 7 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 18 4 6 6 3 5 5 7 15 15 8 11 11 9 16 16 10 12 12 10 17 17 9 13 13 8 18 18 7 14 14 19 117.8919 117.8919 124.2163 120.1319 120.1321 119.7359 120.2062 117.3578 122.436 120.3252 120.7998 118.875 120.2066 117.3611 122.4323 120.3261 120.7995 118.8744 119.5061 121.841 118.6529 121.9391 118.8697 119.1912 119.5051 121.8412 118.6537 121.9378 118.8711 119.1911 73.9517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 6 6 2 2 6 6 2 2 4 4 1 1 5 5 1 1 3 3 2 2 15 15 1 1 11 11 2 2 16 16 1 1 12 12 3 3 17 17 4 4 13 13 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 9 18 3 5 3 5 8 11 8 11 10 12 10 12 7 15 7 15 9 16 9 16 10 17 10 17 9 13 9 13 8 18 8 18 7 14 7 14 6 14 6 14 5 18 5 18 19 -180.0002 -0.0018 -0.0005 179.9979 0.0022 -179.9999 -179.9976 0.0004 -0.0002 -180.0011 179.9996 -0.0013 0.0004 -179.9968 -179.998 0.0048 -0.0001 180.0 179.9983 -0.0016 0.0004 180.0002 179.9974 -0.0028 -0.0006 -180.0014 180.0014 0.0006 0.0017 -179.9931 -179.9983 0.0068 0.001 -180.0 180.0018 0.0009 -0.0011 179.9999 -180.0009 0.0001 -0.0014 179.9936 179.9994 -0.0055 -0.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0213965860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.55361279999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;19;11;12;13;14;15;16;17;18/rA:19nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:.8501,-.0003,0;-.5665,.0005,-.0001;-1.2745,-1.2178,-.0001;1.5081,1.2414,.0001;-1.2732,1.2195,-.0001;1.5068,-1.2427,0;-.6029,-2.3985,-.0001;.7943,2.3949,0;-.6004,2.3994,-.0001;.7917,-2.3954,0;2.8318,1.308,.0001;2.8304,-1.3108,.0001;1.4453,3.5513,0;1.4415,-3.5525,0;-2.3595,-1.1646,-.0001;-2.3583,1.1676,-.0002;-1.118,-3.346,-.0001;-1.1144,3.3475,-.0002;-3.5172,3.5015,.0001; 0.000000 1.416577 0.000000 2.448656 1.409018 0.000000 1.405297 2.417421 3.713530 0.000000 2.448688 1.409028 2.437243 2.781373 0.000000 1.405307 2.417445 2.781359 2.484145 3.713573 0.000000 2.804003 2.399218 1.358313 4.207757 3.679503 2.405535 0.000000 2.395827 2.754053 4.163028 1.356487 2.378202 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;19;11;12;13;14;15;16;17;18/rA:19nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8185,.2927,0;-.0156,-.8744,.0001;-.6187,-2.1478,.0001;-.1678,1.5383,-.0001;1.3893,-.7664,.0001;-2.2144,.1303,0;-1.9721,-2.263,.0001;1.1871,1.6032,0;1.9807,.4563,.0001;-2.7594,-1.1119,0;-.8626,2.6669,-.0001;-3.0201,1.1826,-.0001;1.7715,2.7946,0;-4.0811,-1.2317,0;.0396,-3.0119,.0001;1.9611,-1.6901,.0002;-2.4613,-3.2241,.0001;3.0532,.5696,.0002;4.5409,-1.3235,-.0001; 0.7981503 0.3156858 0.2262135 -102.46808 -25.22761 -25.22331 -25.21269 -25.20755 -10.57578 -10.57269 -10.56197 -10.55644 -10.50712 -10.49510 -10.49263 -10.49179 -10.46191 -10.45751 -9.58978 -7.23196 -7.23192 -7.23177 -1.33708 -1.32373 -1.31850 -1.30432 -0.93783 -0.87584 -0.81707 -0.78482 -0.75911 -0.67003 -0.66380 -0.63095 -0.62088 -0.58113 -0.57568 -0.56869 -0.52374 -0.52333 -0.51650 -0.50210 -0.49849 -0.47964 -0.46731 -0.46370 -0.45983 -0.43287 -0.42551 -0.40095 -0.38934 -0.37206 -0.36858 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515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 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0.00016 1.07751 0.91778 0.38541 0.35735 0.41626 1.07370 0.79075 0.74580 0.84293 0.93698 0.55924 0.50993 0.61559 0.04653 -0.00282 -0.00068 0.00080 0.00014 0.00006 0.00011 0.00017 0.00040 0.00164 0.00151 0.00269 0.00333 0.00478 0.00007 0.00006 0.00010 0.00001 0.00010 0.00025 0.00018 1.07751 0.91780 0.40432 0.33908 0.41532 1.07451 0.82138 0.71817 0.84152 0.93017 0.59366 0.47715 0.61685 0.00520 0.00691 -0.01572 0.00311 0.00014 0.00004 0.00013 0.00025 0.00032 0.00159 0.00084 0.00325 0.00387 0.00422 0.00007 0.00004 0.00012 0.00004 0.00007 0.00026 0.00017 1.07751 0.91780 0.31772 0.42474 0.41690 1.07355 0.68435 0.85423 0.84405 0.93036 0.44155 0.62891 0.61726 0.00327 -0.02508 0.01457 0.00549 0.00013 0.00017 0.00000 0.00040 0.00016 0.00159 0.00411 0.00006 0.00474 0.00328 0.00007 0.00015 0.00001 0.00010 0.00001 0.00025 0.00017 0.51811 0.29839 0.02030 0.00756 0.01022 0.00534 0.50699 0.26321 0.19621 0.00966 0.01170 0.00487 0.52075 0.30016 0.02287 0.00570 0.01175 0.00598 0.50087 0.23941 0.08144 0.01977 0.00441 0.00493 0.77750 1.18764 0.89905 1.08528 0.95980 1.08265 -0.04855 0.05089 0.00665 0.02501 1.54127 1.54159 1.54164 0.42862 0.42805 0.42807 0.35352 0.35013 0.34856 0.99926 0.99080 1.00010 0.66195 0.67966 0.64620 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 0.00004 0.00001 0.00010 0.00016 -0.00002 0.00036 0.00008 0.00041 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00005 -0.00000 0.00000 0.00017 0.00006 -14.9249 1.9107 0.0008 15.0467 -192.1333 -104.2164 -94.4114 25.8035 0.0028 -0.0008 -61.8796 26.0373 35.8424 25.8035 0.0028 -0.0008 -416.7123 11.6188 -0.0023 -59.7295 133.5706 0.0135 -25.2919 21.9319 0.0025 -0.0041 -5975.3268 -1479.9671 -104.2684 598.4063 0.0749 115.2560 0.0083 0.0198 0.0129 -1070.6394 -668.3436 -266.5808 -0.0112 0.0103 18.8191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.55361279999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;19;11;12;13;14;15;16;17;18/rA:19nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:.8965,.0764,-.0008;-.5108,.2384,.0003;-1.3528,-.8913,.0026;1.6916,1.2352,-.0031;-1.0741,1.5299,-.0008;1.4075,-1.2326,.0005;-.82,-2.1408,.0037;1.1137,2.4624,-.0041;-.2714,2.6256,-.003;.5659,-2.2965,.0027;3.0142,1.1506,-.0042;2.7148,-1.4508,-.0005;1.8921,3.5372,-.0062;1.0798,-3.52,.0038;-2.4247,-.715,.0033;-2.1581,1.6018,.0001;-1.4395,-3.0235,.0055;-.6742,3.626,-.0038;-4.435,.6899,.0031; 0.000000 1.416547 0.000000 2.448640 1.409019 0.000000 1.405315 2.417442 3.713551 0.000000 2.448640 1.409017 2.437237 2.781379 0.000000 1.405313 2.417440 2.781374 2.484123 3.713549 0.000000 2.803964 2.399190 1.358304 4.207738 3.679473 2.405527 0.000000 2.395813 2.754071 4.163047 1.356476 2.378222 3.706702 4.992799 0.000000 2.803974 2.399192 3.679475 2.405544 1.358301 4.207746 4.797868 1.394642 0.000000 2.395820 2.754086 2.378237 3.706707 4.163060 1.356473 1.394642 4.790275 4.992817 0.000000 2.374610 3.641132 4.820850 1.325331 4.105906 2.874268 5.053160 2.309291 3.601511 4.228071 0.000000 2.374615 3.641140 4.105914 2.874267 4.820856 1.325344 3.601506 4.228072 5.053176 2.309292 2.618589 0.000000 3.601119 4.081140 5.490096 2.310725 3.581553 4.794388 6.292418 1.327076 2.347663 5.982499 2.637217 5.055379 0.000000 3.601121 4.081142 3.581550 4.794390 5.490096 2.310727 2.347650 5.982495 6.292427 1.327063 5.055383 2.637229 7.103800 0.000000 3.414202 2.138278 1.086321 4.554936 2.619910 3.867070 2.146609 4.755654 3.974535 3.383053 5.750034 5.191937 6.059393 4.488828 0.000000 3.414227 2.138313 2.619967 3.867078 1.086322 4.554969 3.974593 3.383020 2.146570 4.755716 5.191931 5.750071 4.488803 6.059442 2.332143 0.000000 3.881555 3.391553 2.133926 5.285855 4.568053 3.363472 1.078445 6.050928 5.768642 2.133180 6.104031 4.442063 7.358142 2.567778 2.509908 4.680792 0.000000 3.881559 3.391548 4.568048 3.363484 2.133921 5.285856 5.768635 2.133182 1.078438 6.050939 4.442065 6.104041 2.567798 7.358143 4.680725 2.509847 6.693422 0.000000 5.366624 3.950077 3.464106 6.150793 3.464246 6.150708 4.591383 5.824883 4.591583 5.824734 7.463439 7.463378 6.938215 6.938008 2.452531 2.452745 4.770951 4.771216 0.000000 C10H4ClF4(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.55361279999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;19;11;12;13;14;15;16;17;18/rA:19nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:-.85,-.0001,0;.5666,.0001,0;1.274,-1.2185,-.0001;-1.5075,1.2419,0;1.2738,1.2188,-.0001;-1.5072,-1.2422,0;.6019,-2.3988,-.0001;-.7931,2.3951,0;.6015,2.399,-.0001;-.7927,-2.3952,0;-2.8311,1.309,.0001;-2.8309,-1.3095,.0001;-1.4437,3.5518,0;-1.443,-3.552,0;2.3591,-1.1658,-.0001;2.3588,1.1664,-.0001;1.1166,-3.3466,-.0001;1.1159,3.3468,-.0003;4.5167,.0003,.0001; 0.5503515 0.4075492 0.2341530 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 629 629 629 629 629 MxSgAt= 19 MxSgA2= 19. 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 NBasis= 554 RedAO= T EigKep= 1.44D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 6.11D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 630 630 630 630 630 MxSgAt= 19 MxSgA2= 19. 1 -5.87190057e+00 7.51725953e-01 3.02735871e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 6 9 9 9 9 1 1 1 1 17 0.001862676 0.001169324 0.000001504 -0.002802894 0.004099355 0.000001903 0.002898973 0.002016622 0.000004365 0.001314174 -0.001399536 -0.000006519 0.002295210 -0.008655555 -0.000005900 0.001019563 -0.000727603 0.000002902 -0.004471914 -0.001701380 -0.000002337 -0.003254074 -0.000775268 -0.000000967 0.005606777 0.003109085 0.000003415 0.002254438 0.000896535 -0.000002134 0.000676143 -0.001415843 0.000002668 -0.003270318 -0.000336299 -0.000001224 -0.001338058 -0.004031730 -0.000000189 -0.000570058 -0.001318511 0.000000924 0.005636046 -0.002924991 -0.000002334 0.005528937 0.010510585 0.000002206 0.000701520 -0.000537695 0.000000852 -0.006542996 -0.001588094 0.000000868 -0.007544147 0.003611001 -0.000000001 0.010510585 0.003075910 (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) Closed 1 1 1 -1242.00083455612 -1242.00083586675 -0.000001310622 -1242.00083590592 -0.000000039173 -1242.00083590913 -0.000000003207 -1242.00083591030 -0.000000001176 -1242.00083591045 -0.000000000148 -1242.00083591047 -0.000000000022 -1242.00083591050 -0.000000000025 -1242.00083591 8 1.239025437077e+03 -5.043697950277e+03 1.517238835300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052236395 LenY= 8051835073 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. (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -102.477683 -25.218890 -25.218887 -25.215629 -25.215625 -10.565288 -10.565282 -10.564145 -10.564142 -10.504065 -10.484952 -10.476775 -10.476770 -10.465297 -10.465270 -9.599123 -7.241280 -7.241225 -7.241182 -1.330427 -1.327057 -1.314572 -1.309899 -0.932339 -0.873931 -0.809913 -0.782662 -0.757134 -0.666154 -0.662025 -0.633273 -0.622774 -0.577317 -0.573174 -0.569349 -0.522919 -0.519248 -0.511724 -0.501359 -0.498546 -0.475294 -0.468420 -0.465060 -0.453601 -0.432696 -0.426450 -0.395152 -0.389699 -0.366143 -0.363581 -0.330659 -0.324162 -0.294887 -0.245081 -0.202575 -0.164576 -0.126321 -0.126244 -0.124905 0.089664 0.106982 0.109461 0.113134 0.128848 0.143690 0.155314 0.160215 0.168682 0.172491 0.181612 0.186410 0.191463 0.197078 0.200759 0.213439 0.216287 0.224433 0.228889 0.233206 0.235957 0.237486 0.247942 0.249229 0.253747 0.261145 0.261602 0.267588 0.269206 0.274161 0.277813 0.291539 0.292886 0.295634 0.307013 0.314914 0.319862 0.325574 0.332955 0.341645 0.343381 0.351497 0.352166 0.366583 0.371567 0.383177 0.383417 0.397532 0.399671 0.405043 0.405283 0.421377 0.423079 0.425008 0.434284 0.440033 0.443464 0.447868 0.451034 0.457036 0.458031 0.474328 0.489814 0.491985 0.497570 0.501584 0.502802 0.518119 0.527650 0.534541 0.539525 0.549112 0.549652 0.563250 0.565855 0.569882 0.576734 0.583684 0.587422 0.602375 0.611354 0.637501 0.646705 0.646768 0.652299 0.660666 0.675634 0.684402 0.687265 0.688411 0.703102 0.707820 0.718671 0.729088 0.734687 0.742165 0.745464 0.747613 0.761457 0.776705 0.784179 0.787229 0.787576 0.794456 0.798599 0.815884 0.837212 0.842434 0.844019 0.851449 0.864095 0.869967 0.883701 0.897756 0.902602 0.904358 0.915451 0.923935 0.939449 0.947120 0.951700 0.957209 0.965891 0.972100 0.983379 0.997831 1.009804 1.019556 1.023278 1.046214 1.057953 1.070889 1.070933 1.075506 1.092614 1.113048 1.133370 1.146729 1.167743 1.182421 1.191357 1.196805 1.226752 1.233639 1.257767 1.261241 1.263941 1.307708 1.315573 1.342029 1.344499 1.350957 1.356008 1.395767 1.398421 1.412667 1.424033 1.431993 1.432822 1.433961 1.438345 1.453264 1.467424 1.470482 1.476438 1.483201 1.496919 1.498982 1.500347 1.501968 1.507328 1.521062 1.533688 1.533780 1.539910 1.552076 1.553847 1.558386 1.572727 1.587291 1.606439 1.609254 1.625762 1.629995 1.661340 1.668800 1.684253 1.692677 1.702141 1.707358 1.715807 1.758823 1.771152 1.788294 1.800082 1.801005 1.850043 1.855144 1.861655 1.895613 1.903530 1.932078 1.934340 1.946749 1.975644 1.990218 2.000012 2.004478 2.129177 2.164188 2.164453 2.193722 2.199084 2.211682 2.223517 2.237775 2.277897 2.332420 2.333163 2.348649 2.362786 2.369340 2.413696 2.420801 2.427783 2.469777 2.498793 2.501592 2.560502 2.576413 2.615091 2.628881 2.640357 2.645514 2.679734 2.691478 2.693930 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551 552 553 554 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 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0.02925 0.02914 0.05540 0.05117 0.00169 0.00077 0.00080 0.00093 0.00067 0.00150 0.00309 1.10379 0.88636 0.23987 0.23108 0.14913 0.73457 0.55415 0.51022 0.39466 0.60897 0.22169 0.10174 0.31846 0.10174 -0.10345 0.17331 0.01695 0.00150 0.00088 0.00214 0.00444 0.00554 0.00436 0.00785 0.03007 0.04543 0.02187 0.00137 0.00069 0.00064 0.00022 0.00095 0.00138 0.00177 1.10382 0.88629 0.16584 0.24748 0.19575 0.71269 0.39232 0.54001 0.49269 0.57789 -0.25003 0.05166 0.34415 0.09643 0.06741 0.06938 0.05003 0.00285 0.00501 0.00234 0.01010 0.00919 0.00409 0.04346 0.03355 0.06368 0.07661 0.00293 0.00242 0.00095 0.00359 0.00096 0.00378 0.00686 1.10379 0.88636 0.23987 0.23108 0.14914 0.73457 0.55415 0.51022 0.39467 0.60896 0.22173 0.10172 0.31846 0.10175 -0.10343 0.17327 0.01695 0.00150 0.00088 0.00214 0.00444 0.00554 0.00436 0.00785 0.03007 0.04544 0.02187 0.00137 0.00069 0.00064 0.00022 0.00095 0.00138 0.00177 1.10382 0.88629 0.16584 0.24748 0.19575 0.71270 0.39232 0.54000 0.49270 0.57790 -0.25003 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0.00146 1.10386 0.88634 0.23459 0.18521 0.18546 0.72578 0.52196 0.42257 0.47441 0.44644 0.01397 -0.16187 0.32412 0.11176 0.13857 0.07225 0.00937 0.00289 0.00296 0.00471 0.00873 0.01086 0.00365 0.03548 0.04234 0.06611 0.06960 0.00292 0.00129 0.00203 0.00163 0.00308 0.00372 0.00713 1.07750 0.91778 0.31583 0.42674 0.41697 1.07295 0.67990 0.85624 0.84400 0.93828 0.43977 0.63283 0.61633 0.05098 -0.00988 0.00604 0.00114 0.00014 0.00018 0.00000 0.00042 0.00015 0.00164 0.00419 0.00003 0.00481 0.00326 0.00007 0.00015 0.00001 0.00011 0.00000 0.00026 0.00016 1.07750 0.91778 0.31584 0.42674 0.41697 1.07295 0.67991 0.85623 0.84400 0.93828 0.43978 0.63283 0.61633 0.05097 -0.00988 0.00604 0.00114 0.00014 0.00018 0.00000 0.00042 0.00015 0.00164 0.00419 0.00003 0.00481 0.00326 0.00007 0.00015 0.00001 0.00011 0.00000 0.00026 0.00016 1.07751 0.91780 0.40134 0.34186 0.41609 1.07371 0.81695 0.72277 0.84281 0.93004 0.58653 0.48447 0.61721 0.00348 0.00713 -0.01792 0.00601 0.00013 0.00004 0.00013 0.00022 0.00034 0.00158 0.00099 0.00313 0.00364 0.00439 0.00007 0.00004 0.00011 0.00003 0.00008 0.00026 0.00016 1.07751 0.91780 0.40136 0.34184 0.41609 1.07370 0.81698 0.72274 0.84281 0.93004 0.58656 0.48444 0.61721 0.00349 0.00713 -0.01793 0.00601 0.00013 0.00004 0.00013 0.00022 0.00034 0.00158 0.00099 0.00313 0.00365 0.00439 0.00007 0.00004 0.00011 0.00003 0.00008 0.00026 0.00016 0.49822 0.25657 0.18717 0.02124 0.00388 0.00459 0.49823 0.25657 0.18713 0.02124 0.00388 0.00459 0.51997 0.28892 0.00003 0.00620 0.01140 0.00589 0.51997 0.28892 0.00004 0.00619 0.01140 0.00589 0.77751 1.18763 0.89920 1.08503 0.96063 1.08298 -0.03237 0.05282 -0.02790 0.01702 1.54148 1.54164 1.54153 0.42830 0.42798 0.42829 0.35101 0.34973 0.34988 0.99595 0.99077 1.00312 0.65160 0.68009 0.64750 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 0.00002 0.00000 0.00007 0.00014 0.00024 0.00037 0.00003 0.00029 0.00123 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 0.00012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C C F F F F H H H H Cl 0.539793 0.354829 -0.374342 -0.016186 -0.374358 -0.016225 0.220467 0.036021 0.220400 0.036070 -0.298989 -0.298988 -0.243131 -0.243133 0.028322 0.028371 0.167599 0.167590 -0.934110 -1.00000 -5.01148339e+00 -2.57670457e-04 -2.36955394e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.7379 -0.0007 -0.0006 12.7379 -186.1097 -101.0981 -94.3551 -0.0047 -0.0019 -0.0005 -58.9221 26.0896 32.8325 -0.0047 -0.0019 -0.0005 -436.8347 0.0028 0.0015 13.1279 -0.0302 -0.0097 -34.2785 -0.0030 -0.0018 -0.0007 -4945.9161 -2113.5203 -104.0107 -0.1189 -0.0401 -0.0056 -0.0058 -0.0056 0.0004 -884.3821 -534.9483 -354.1571 -0.0012 -0.0054 -0.0046 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