Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1797,-1.0475,-.091;1.2476,-.3825,.4886;.5162,-2.2331,-.6626;-.8916,-1.1155,.7595;-.2569,-.1024,-1.3022;-.7348,-.5652,-1.9988;-.7709,.753,-.9988;1.4793,2.8699,.7877;-1.3496,1.9382,-.3954;-2.0637,1.6825,.1976;-.6164,2.2592,.1927;.7493,2.3698,1.1591;1.0523,1.4514,1.1912; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 358.2154074259 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.949e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1797,-1.0475,-.091;1.2476,-.3825,.4886;.5162,-2.2331,-.6626;-.8916,-1.1155,.7595;-.2569,-.1024,-1.3022;-.7348,-.5652,-1.9988;-.7709,.753,-.9988;1.4793,2.8699,.7877;-1.3496,1.9382,-.3954;-2.0637,1.6825,.1976;-.6164,2.2592,.1927;.7493,2.3698,1.1591;1.0523,1.4514,1.1912; -552.82525094 358.21540743 -911.04065837 -1480.96982907 569.92917070 -1102.37195245 549.54670151 2.00596592 31.000011803368 31.000011803368 62.000023606737 -34.194477973570 -2.842855897708 -37.037333871279 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9270 -681.6059 -681.5938 -532.3435 -531.5151 -531.2559 -192.5291 -35.8450 -34.6083 -34.4759 -32.4828 -31.5384 -31.0629 -18.5300 -17.9050 -17.3544 -17.0652 -16.0639 -15.4813 -15.2314 -14.0282 -13.5025 -12.9119 -12.7924 -12.7420 -12.3404 -12.0579 -11.6648 -11.5402 -11.2947 -10.9679 2.3653 3.1830 3.7590 5.5836 6.9728 7.1553 7.5495 8.0089 8.4451 9.3677 10.3413 13.1254 14.1235 15.0912 21.4917 21.6203 23.1688 23.5058 24.1873 25.1035 25.7717 26.4714 27.2547 28.9843 29.1518 29.8955 30.8596 31.0190 31.3488 31.6043 32.3223 33.0512 33.4086 33.5007 33.9345 34.3105 34.9147 35.2925 35.4884 35.9861 36.7685 37.2272 37.3634 38.8958 40.2318 40.6668 45.0397 45.1836 45.5799 46.7842 46.9886 47.1650 47.4529 47.8627 48.4308 48.6444 48.7868 49.1250 49.3900 50.8955 52.0510 52.3143 53.3911 55.9005 56.6915 65.1021 65.6776 66.6791 67.4332 68.8533 70.1750 71.2763 72.5790 73.6633 77.1015 79.6685 88.4312 88.9060 89.6186 269.4614 687.4133 692.0752 695.7406 890.5215 891.4115 899.8868 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.756167 -0.380019 -0.346053 -0.364178 -0.776066 0.478063 0.512480 0.437705 -0.861322 0.447863 0.474292 -0.847125 0.468193 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2438 9.3800 9.3461 9.3642 8.7761 0.5219 0.4875 0.5623 8.8613 0.5521 0.5257 8.8471 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7562 -0.3800 -0.3461 -0.3642 -0.7761 0.4781 0.5125 0.4377 -0.8613 0.4479 0.4743 -0.8471 0.4682 3.5735 1.0361 1.0712 1.0496 1.8583 0.7564 0.7548 0.7902 1.7101 0.7831 0.7988 1.7006 0.7890 3.5735 1.0361 1.0712 1.0496 1.8583 0.7564 0.7548 0.7902 1.7101 0.7831 0.7988 1.7006 0.7890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9210 1.0307 1.0077 0.5726 0.7466 0.5016 0.2486 0.7905 0.7795 0.6313 0.1678 0.7123 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 11 8 9 8 10 10 11 11 12 -0.004198073 -552.781437690053 -2.56359 2.06846 -0.49512 12.35172 -10.85663 1.49509 -1.08683 0.39348 -0.69335 1.72081 4.37394 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1816,-1.0478,-.0922;1.2502,-.3832,.4871;.5161,-2.2342,-.6638;-.8896,-1.1157,.7586;-.2556,-.102,-1.302;-.7368,-.5665,-1.9958;-.7731,.7506,-.9949;1.4772,2.8695,.7874;-1.3484,1.9399,-.3968;-2.0661,1.6888,.1928;-.6169,2.2579,.1944;.7487,2.369,1.1607;1.0533,1.4514,1.1918; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 358.1812207688 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.951e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1816,-1.0478,-.0922;1.2502,-.3832,.4871;.5161,-2.2342,-.6638;-.8896,-1.1157,.7586;-.2556,-.102,-1.302;-.7368,-.5665,-1.9958;-.7731,.7506,-.9949;1.4772,2.8695,.7874;-1.3484,1.9399,-.3968;-2.0661,1.6888,.1928;-.6169,2.2579,.1944;.7487,2.369,1.1607;1.0533,1.4514,1.1918; -552.82525336 358.18122077 -911.00647413 -1480.89924777 569.89277364 -1102.37327043 549.54801707 2.00596351 31.000012120748 31.000012120748 62.000024241497 -34.194597458795 -2.842855696342 -37.037453155137 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9228 -681.6053 -681.5927 -532.3537 -531.5157 -531.2573 -192.5275 -35.8424 -34.6066 -34.4734 -32.4857 -31.5461 -31.0698 -18.5256 -17.9022 -17.3598 -17.0665 -16.0623 -15.4800 -15.2286 -14.0314 -13.5107 -12.9123 -12.7944 -12.7420 -12.3379 -12.0578 -11.6659 -11.5390 -11.2997 -10.9718 2.3636 3.1815 3.7587 5.5807 6.9752 7.1585 7.5431 8.0133 8.4466 9.3646 10.3464 13.1236 14.1191 15.0905 21.4874 21.6343 23.1686 23.5061 24.1895 25.0982 25.7823 26.4741 27.2587 28.9839 29.1368 29.9025 30.8611 31.0053 31.3429 31.6125 32.3198 33.0464 33.4041 33.5031 33.9346 34.3072 34.9191 35.2954 35.4885 36.0002 36.7644 37.2247 37.3627 38.8845 40.2197 40.6632 45.0312 45.1835 45.5718 46.7785 46.9837 47.1606 47.4475 47.8593 48.4355 48.6416 48.7913 49.1202 49.3855 50.8879 52.0493 52.3146 53.3871 55.9029 56.6945 65.1401 65.6759 66.6708 67.4803 68.8434 70.1800 71.2482 72.5836 73.6654 77.0882 79.6739 88.4337 88.8946 89.6151 269.4612 687.4116 692.0821 695.7671 890.5180 891.4120 899.8877 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.756053 -0.380172 -0.346187 -0.364414 -0.775619 0.478050 0.512426 0.437716 -0.861147 0.447742 0.474301 -0.846922 0.468171 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2439 9.3802 9.3462 9.3644 8.7756 0.5220 0.4876 0.5623 8.8611 0.5523 0.5257 8.8469 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7561 -0.3802 -0.3462 -0.3644 -0.7756 0.4780 0.5124 0.4377 -0.8611 0.4477 0.4743 -0.8469 0.4682 3.5738 1.0359 1.0711 1.0493 1.8590 0.7564 0.7548 0.7902 1.7103 0.7831 0.7988 1.7009 0.7890 3.5738 1.0359 1.0711 1.0493 1.8590 0.7564 0.7548 0.7902 1.7103 0.7831 0.7988 1.7009 0.7890 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9210 1.0305 1.0073 0.5735 0.7467 0.5013 0.2488 0.7906 0.7796 0.6312 0.1679 0.7125 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 11 8 9 8 10 10 11 11 12 -0.004197221 -552.781436950895 -2.57904 2.07531 -0.50373 12.35504 -10.85809 1.49695 -1.07756 0.38787 -0.68969 1.72345 4.38067 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1852,-1.0476,-.0941;1.2572,-.3852,.4822;.5135,-2.2365,-.6648;-.8847,-1.1128,.7591;-.2524,-.1018,-1.3028;-.7441,-.5695,-1.9882;-.7692,.752,-.9938;1.4716,2.8678,.7876;-1.3479,1.9402,-.3988;-2.0706,1.6985,.1874;-.6174,2.2559,.1944;.7455,2.3664,1.1643;1.0539,1.4503,1.195; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 358.1471805643 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.955e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1852,-1.0476,-.0941;1.2572,-.3852,.4822;.5135,-2.2365,-.6648;-.8847,-1.1128,.7591;-.2524,-.1018,-1.3028;-.7441,-.5695,-1.9882;-.7692,.752,-.9938;1.4716,2.8678,.7876;-1.3479,1.9402,-.3988;-2.0706,1.6985,.1874;-.6174,2.2559,.1944;.7455,2.3664,1.1643;1.0539,1.4503,1.195; -552.82524298 358.14718056 -910.97242354 -1480.83137730 569.85895376 -1102.37112233 549.54587936 2.00596741 31.000011543693 31.000011543693 62.000023087385 -34.194339187525 -2.842825312355 -37.037164499880 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9169 -681.5981 -681.5880 -532.3516 -531.5261 -531.2655 -192.5248 -35.8347 -34.6018 -34.4642 -32.4826 -31.5577 -31.0821 -18.5114 -17.8962 -17.3662 -17.0712 -16.0574 -15.4744 -15.2212 -14.0419 -13.5191 -12.9107 -12.7964 -12.7395 -12.3302 -12.0543 -11.6655 -11.5332 -11.3034 -10.9807 2.3586 3.1791 3.7562 5.5712 6.9781 7.1608 7.5357 8.0158 8.4496 9.3688 10.3469 13.1226 14.1125 15.0901 21.4804 21.6494 23.1703 23.5073 24.1854 25.0951 25.7955 26.4734 27.2686 28.9907 29.1064 29.9173 30.8626 30.9999 31.3383 31.6263 32.3126 33.0481 33.3928 33.4972 33.9364 34.2997 34.9160 35.3058 35.4887 36.0179 36.7600 37.2190 37.3695 38.8688 40.2048 40.6676 45.0266 45.1885 45.5642 46.7720 46.9728 47.1522 47.4314 47.8508 48.4339 48.6362 48.7960 49.1097 49.3677 50.8727 52.0516 52.3163 53.3918 55.9088 56.7078 65.2167 65.6557 66.6638 67.5115 68.7983 70.1770 71.1968 72.5749 73.6721 77.0851 79.6929 88.4386 88.8744 89.6121 269.4589 687.3986 692.0827 695.7902 890.5149 891.4181 899.8892 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.755774 -0.380437 -0.346459 -0.364831 -0.774705 0.477922 0.512498 0.437657 -0.861460 0.447971 0.474335 -0.846420 0.468156 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2442 9.3804 9.3465 9.3648 8.7747 0.5221 0.4875 0.5623 8.8615 0.5520 0.5257 8.8464 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7558 -0.3804 -0.3465 -0.3648 -0.7747 0.4779 0.5125 0.4377 -0.8615 0.4480 0.4743 -0.8464 0.4682 3.5744 1.0356 1.0708 1.0487 1.8606 0.7564 0.7546 0.7902 1.7099 0.7829 0.7988 1.7016 0.7889 3.5744 1.0356 1.0708 1.0487 1.8606 0.7564 0.7546 0.7902 1.7099 0.7829 0.7988 1.7016 0.7889 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9211 1.0302 1.0068 0.5750 0.7469 0.5011 0.2488 0.7906 0.7795 0.6310 0.1681 0.7129 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 11 8 9 8 10 10 11 11 12 -0.004196962 -552.781441523762 -2.60657 2.09070 -0.51588 12.36016 -10.85243 1.50773 -1.06302 0.37958 -0.68344 1.73392 4.40727 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.187,-1.0466,-.0947;1.2602,-.3836,.478;.5143,-2.2356,-.6658;-.8801,-1.1126,.7622;-.2534,-.1024,-1.3036;-.7496,-.5715,-1.9843;-.7698,.7514,-.9942;1.4715,2.8653,.7887;-1.3454,1.9412,-.4012;-2.0735,1.7031,.1806;-.6174,2.255,.1964;.7447,2.3653,1.1663;1.0522,1.4488,1.1991; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 358.1616398214 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.955e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.187,-1.0466,-.0947;1.2602,-.3836,.478;.5143,-2.2356,-.6658;-.8801,-1.1126,.7622;-.2534,-.1024,-1.3036;-.7496,-.5715,-1.9843;-.7698,.7514,-.9942;1.4715,2.8653,.7887;-1.3454,1.9412,-.4012;-2.0735,1.7031,.1806;-.6174,2.255,.1964;.7447,2.3653,1.1663;1.0522,1.4488,1.1991; -552.82524519 358.16163982 -910.98688502 -1480.86309034 569.87620532 -1102.37207345 549.54682825 2.00596567 31.000010787379 31.000010787379 62.000021574758 -34.194371055813 -2.842839152869 -37.037210208682 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9159 -681.5971 -681.5843 -532.3544 -531.5284 -531.2672 -192.5205 -35.8337 -34.6005 -34.4612 -32.4865 -31.5563 -31.0803 -18.5097 -17.8962 -17.3662 -17.0698 -16.0581 -15.4728 -15.2195 -14.0412 -13.5210 -12.9101 -12.7953 -12.7391 -12.3280 -12.0510 -11.6680 -11.5309 -11.3030 -10.9812 2.3571 3.1811 3.7498 5.5686 6.9840 7.1673 7.5295 8.0167 8.4529 9.3733 10.3446 13.1261 14.1175 15.0949 21.4787 21.6545 23.1763 23.5088 24.1714 25.0942 25.7938 26.4764 27.2650 28.9954 29.1005 29.9181 30.8633 30.9918 31.3335 31.6368 32.3116 33.0485 33.3881 33.4931 33.9383 34.2957 34.9173 35.3070 35.4918 36.0162 36.7603 37.2224 37.3745 38.8718 40.2016 40.6726 45.0350 45.1927 45.5611 46.7711 46.9744 47.1513 47.4322 47.8505 48.4407 48.6411 48.8048 49.1063 49.3417 50.8791 52.0545 52.3096 53.4020 55.9116 56.7144 65.2446 65.6393 66.6744 67.5218 68.7850 70.1757 71.1938 72.5644 73.6550 77.1074 79.7107 88.4414 88.8759 89.6153 269.4627 687.3929 692.0823 695.7991 890.5214 891.4224 899.8907 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.755438 -0.380348 -0.346506 -0.364962 -0.774432 0.477848 0.512521 0.437747 -0.861517 0.447808 0.474494 -0.846364 0.468274 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2446 9.3803 9.3465 9.3650 8.7744 0.5222 0.4875 0.5623 8.8615 0.5522 0.5255 8.8464 0.5317 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7554 -0.3803 -0.3465 -0.3650 -0.7744 0.4778 0.5125 0.4377 -0.8615 0.4478 0.4745 -0.8464 0.4683 3.5749 1.0357 1.0707 1.0486 1.8610 0.7564 0.7545 0.7901 1.7096 0.7830 0.7986 1.7018 0.7887 3.5749 1.0357 1.0707 1.0486 1.8610 0.7564 0.7545 0.7901 1.7096 0.7830 0.7986 1.7018 0.7887 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9214 1.0302 1.0067 0.5753 0.7470 0.5011 0.2488 0.7906 0.7797 0.6307 0.1682 0.7129 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 11 8 9 8 10 10 11 11 12 -0.004196695 -552.781444093675 -2.62894 2.10127 -0.52767 12.35342 -10.84537 1.50806 -1.05586 0.37777 -0.67809 1.73565 4.41167 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.187,-1.0466,-.0947;1.2602,-.3836,.478;.5143,-2.2356,-.6658;-.8801,-1.1126,.7622;-.2534,-.1024,-1.3036;-.7496,-.5715,-1.9843;-.7698,.7514,-.9942;1.4715,2.8653,.7887;-1.3454,1.9412,-.4012;-2.0735,1.7031,.1806;-.6174,2.255,.1964;.7447,2.3653,1.1663;1.0522,1.4488,1.1991; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 358.1616398214 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.955e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.187,-1.0466,-.0947;1.2602,-.3836,.478;.5143,-2.2356,-.6658;-.8801,-1.1126,.7622;-.2534,-.1024,-1.3036;-.7496,-.5715,-1.9843;-.7698,.7514,-.9942;1.4715,2.8653,.7887;-1.3454,1.9412,-.4012;-2.0735,1.7031,.1806;-.6174,2.255,.1964;.7447,2.3653,1.1663;1.0522,1.4488,1.1991; -552.82523873 358.16163982 -910.98687855 -1480.86280533 569.87592678 -1102.37169154 549.54645281 2.00596635 31.000010787952 31.000010787952 62.000021575905 -34.194359417032 -2.842838650209 -37.037198067241 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9172 -681.5975 -681.5840 -532.3584 -531.5205 -531.2671 -192.5212 -35.8341 -34.6008 -34.4615 -32.4874 -31.5550 -31.0792 -18.5105 -17.8970 -17.3643 -17.0694 -16.0586 -15.4733 -15.2197 -14.0399 -13.5214 -12.9100 -12.7951 -12.7394 -12.3285 -12.0509 -11.6686 -11.5311 -11.3015 -10.9805 2.3571 3.1808 3.7501 5.5685 6.9840 7.1673 7.5297 8.0170 8.4528 9.3730 10.3443 13.1256 14.1171 15.0945 21.4791 21.6547 23.1762 23.5087 24.1721 25.0939 25.7943 26.4767 27.2651 28.9950 29.1005 29.9181 30.8636 30.9921 31.3339 31.6379 32.3115 33.0484 33.3881 33.4934 33.9381 34.2955 34.9170 35.3068 35.4917 36.0162 36.7601 37.2221 37.3743 38.8714 40.2014 40.6724 45.0347 45.1924 45.5609 46.7711 46.9758 47.1530 47.4321 47.8509 48.4420 48.6409 48.8046 49.1063 49.3411 50.8791 52.0553 52.3094 53.4019 55.9113 56.7136 65.2440 65.6393 66.6737 67.5235 68.7844 70.1753 71.1932 72.5646 73.6565 77.1071 79.7101 88.4409 88.8754 89.6150 269.4620 687.3950 692.0826 695.8003 890.5206 891.4224 899.8903 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.755441 -0.380354 -0.346494 -0.364958 -0.774499 0.477869 0.512522 0.437747 -0.861398 0.447759 0.474460 -0.846370 0.468275 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2446 9.3804 9.3465 9.3650 8.7745 0.5221 0.4875 0.5623 8.8614 0.5522 0.5255 8.8464 0.5317 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7554 -0.3804 -0.3465 -0.3650 -0.7745 0.4779 0.5125 0.4377 -0.8614 0.4478 0.4745 -0.8464 0.4683 3.5749 1.0357 1.0707 1.0486 1.8609 0.7564 0.7545 0.7901 1.7097 0.7831 0.7987 1.7018 0.7887 3.5749 1.0357 1.0707 1.0486 1.8609 0.7564 0.7545 0.7901 1.7097 0.7831 0.7987 1.7018 0.7887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 1.0302 1.0067 0.5753 0.7470 0.5010 0.2489 0.7906 0.7797 0.6307 0.1682 0.7130 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 11 8 9 8 10 10 11 11 12 -0.004196695 -552.781437629485 -2.62894 2.10132 -0.52762 12.35342 -10.84530 1.50812 -1.05586 0.37767 -0.67819 1.73573 4.41187