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 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1035,-.3849,.8698;-.6779,-.0515,2.0693;.9273,-1.279,.9721;-1.064,-.8323,-.0487;.4945,.9363,.3099;.924,.8767,-.6155;-.1846,1.6626,.3406;1.3153,-2.3828,-1.5094;-1.5391,2.5841,.6245;-1.6187,2.5101,1.5809;1.5072,.6327,-1.9992;1.3068,-.3192,-2.1749;-2.2789,2.076,.2782;1.1394,1.1326,-2.7305;.7346,-1.9219,-2.1219;-.0839,-1.8156,-1.6212; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.8315933249 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 2.060e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.080 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1035,-.3849,.8698;-.6779,-.0515,2.0693;.9273,-1.279,.9721;-1.064,-.8323,-.0487;.4945,.9363,.3099;.924,.8767,-.6155;-.1846,1.6626,.3406;1.3153,-2.3828,-1.5094;-1.5391,2.5841,.6245;-1.6187,2.5101,1.5809;1.5072,.6327,-1.9992;1.3068,-.3192,-2.1749;-2.2789,2.076,.2782;1.1394,1.1326,-2.7305;.7346,-1.9219,-2.1219;-.0839,-1.8156,-1.6212; -629.11300610 456.83159332 -1085.94459942 -1783.05675666 697.11215723 -1254.48398658 625.37098048 2.00598369 36.000008684942 36.000008684942 72.000017369884 -39.206139774040 -3.289002464746 -42.495142238785 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6756 -681.4251 -681.4135 -531.8075 -531.7125 -531.0652 -531.0074 -192.2464 -35.5958 -34.3012 -34.2777 -32.0987 -31.6357 -31.1833 -30.7403 -18.0960 -17.6103 -17.4769 -16.9811 -16.6874 -15.9002 -15.2239 -14.9699 -13.8939 -13.5674 -13.1619 -12.8513 -12.5251 -12.4928 -11.9483 -11.8179 -11.5878 -11.3901 -11.2956 -10.9005 -10.6465 2.3519 2.9021 3.9134 4.6779 5.6891 6.0299 7.2352 7.7840 8.1024 8.3984 9.1534 9.9475 10.6110 13.1214 14.2278 15.2100 21.4210 22.1474 22.5999 23.1540 24.1676 24.4549 25.0240 25.4535 26.2380 26.4872 27.4593 27.9194 29.4847 29.8478 30.1864 30.3699 30.7626 30.9490 31.5220 32.0658 32.6845 33.1348 33.4919 33.8649 33.9922 34.6471 34.8726 35.0761 35.5023 36.2468 36.6515 36.9272 37.5392 37.8606 39.8884 40.1076 41.6872 45.0872 45.6982 45.7178 46.5893 46.8610 47.1885 47.2437 47.5167 47.6666 47.8860 47.9845 48.4700 48.6841 48.8324 48.9235 49.0527 51.8925 52.1155 52.5946 53.3471 56.1981 57.2445 58.2889 63.7910 65.2700 67.0490 67.6032 68.3601 69.2106 69.6598 71.6360 72.2844 73.2337 74.0092 77.9194 81.3741 88.5028 88.9398 89.6378 269.9426 687.1189 688.4614 693.1185 696.8753 890.6777 892.1022 900.2314 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.725559 -0.366074 -0.363079 -0.405067 -0.801545 0.511348 0.500917 0.446266 -0.812827 0.454865 -0.864613 0.467819 0.449923 0.433602 -0.837254 0.460160 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2744 9.3661 9.3631 9.4051 8.8015 0.4887 0.4991 0.5537 8.8128 0.5451 8.8646 0.5322 0.5501 0.5664 8.8373 0.5398 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7256 -0.3661 -0.3631 -0.4051 -0.8015 0.5113 0.5009 0.4463 -0.8128 0.4549 -0.8646 0.4678 0.4499 0.4336 -0.8373 0.4602 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7675 0.7864 1.7457 0.7785 1.6893 0.8046 0.7801 0.7939 1.7210 0.7927 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7675 0.7864 1.7457 0.7785 1.6893 0.8046 0.7801 0.7939 1.7210 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 1.0025 0.9026 0.6505 0.5350 0.6045 0.2221 0.1608 0.7795 0.7708 0.7777 0.6388 0.7916 0.1648 0.7327 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005521667 -629.061874838569 1.24929 -2.03396 -0.78466 6.00368 -4.94017 1.06351 -9.78312 8.71393 -1.06919 1.69997 4.32099 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 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1035,-.3849,.8698;-.6779,-.0515,2.0693;.9273,-1.279,.9721;-1.064,-.8323,-.0487;.4945,.9363,.3099;.924,.8767,-.6155;-.1846,1.6626,.3406;1.3153,-2.3828,-1.5094;-1.5391,2.5841,.6244;-1.6187,2.5101,1.5809;1.5072,.6327,-1.9992;1.3068,-.3192,-2.1749;-2.2789,2.076,.2782;1.1394,1.1326,-2.7305;.7346,-1.9219,-2.1219;-.0839,-1.8156,-1.6212; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.8316307196 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 2.060e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.102 sec Total time needed 0.114 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1035,-.3849,.8698;-.6779,-.0515,2.0693;.9273,-1.279,.9721;-1.064,-.8323,-.0487;.4945,.9363,.3099;.924,.8767,-.6155;-.1846,1.6626,.3406;1.3153,-2.3828,-1.5094;-1.5391,2.5841,.6244;-1.6187,2.5101,1.5809;1.5072,.6327,-1.9992;1.3068,-.3192,-2.1749;-2.2789,2.076,.2782;1.1394,1.1326,-2.7305;.7346,-1.9219,-2.1219;-.0839,-1.8156,-1.6212; -629.11301121 456.83163072 -1085.94464193 -1783.05689488 697.11225295 -1254.48406061 625.37104940 2.00598359 36.000008672074 36.000008672074 72.000017344147 -39.206130722011 -3.289002137707 -42.495132859718 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6766 -681.4246 -681.4137 -531.8072 -531.7119 -531.0672 -531.0071 -192.2464 -35.5959 -34.3013 -34.2779 -32.0985 -31.6356 -31.1834 -30.7406 -18.0959 -17.6102 -17.4767 -16.9815 -16.6873 -15.9003 -15.2240 -14.9700 -13.8939 -13.5674 -13.1620 -12.8515 -12.5251 -12.4929 -11.9483 -11.8180 -11.5878 -11.3902 -11.2955 -10.9008 -10.6467 2.3519 2.9020 3.9134 4.6779 5.6891 6.0300 7.2350 7.7839 8.1024 8.3984 9.1534 9.9476 10.6108 13.1215 14.2278 15.2101 21.4209 22.1475 22.5998 23.1540 24.1676 24.4549 25.0238 25.4535 26.2379 26.4872 27.4592 27.9194 29.4848 29.8478 30.1863 30.3698 30.7626 30.9490 31.5220 32.0655 32.6845 33.1347 33.4919 33.8647 33.9921 34.6471 34.8727 35.0759 35.5022 36.2469 36.6515 36.9271 37.5391 37.8605 39.8884 40.1075 41.6872 45.0873 45.6980 45.7174 46.5893 46.8611 47.1884 47.2438 47.5166 47.6666 47.8861 47.9844 48.4700 48.6840 48.8325 48.9234 49.0527 51.8925 52.1155 52.5947 53.3470 56.1983 57.2443 58.2883 63.7910 65.2702 67.0490 67.6033 68.3598 69.2109 69.6600 71.6360 72.2846 73.2338 74.0085 77.9198 81.3737 88.5029 88.9396 89.6380 269.9425 687.1189 688.4615 693.1177 696.8755 890.6773 892.1023 900.2314 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.725564 -0.366079 -0.363071 -0.405066 -0.801549 0.511349 0.500915 0.446264 -0.812826 0.454864 -0.864626 0.467822 0.449922 0.433608 -0.837251 0.460160 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2744 9.3661 9.3631 9.4051 8.8015 0.4887 0.4991 0.5537 8.8128 0.5451 8.8646 0.5322 0.5501 0.5664 8.8373 0.5398 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7256 -0.3661 -0.3631 -0.4051 -0.8015 0.5113 0.5009 0.4463 -0.8128 0.4549 -0.8646 0.4678 0.4499 0.4336 -0.8373 0.4602 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7675 0.7864 1.7457 0.7785 1.6893 0.8046 0.7801 0.7939 1.7210 0.7927 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7675 0.7864 1.7457 0.7785 1.6893 0.8046 0.7801 0.7939 1.7210 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 1.0025 0.9026 0.6505 0.5350 0.6045 0.2221 0.1608 0.7795 0.7708 0.7777 0.6388 0.7916 0.1648 0.7327 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005521670 -629.061879966444 1.24933 -2.03394 -0.78461 6.00367 -4.94022 1.06344 -9.78310 8.71394 -1.06916 1.69989 4.32078 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 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1035,-.3849,.8698;-.6781,-.0515,2.0692;.9273,-1.2788,.9721;-1.0639,-.8322,-.0488;.4943,.9365,.3099;.9236,.8769,-.6156;-.1848,1.6627,.3407;1.3152,-2.3833,-1.5102;-1.5395,2.584,.6242;-1.618,2.5108,1.5808;1.5072,.6326,-1.999;1.3071,-.3193,-2.1746;-2.2793,2.0752,.2792;1.1404,1.1324,-2.7309;.7343,-1.9218,-2.1221;-.0837,-1.8151,-1.6207; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.8340456360 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 2.060e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.103 sec Total time needed 0.183 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1035,-.3849,.8698;-.6781,-.0515,2.0692;.9273,-1.2788,.9721;-1.0639,-.8322,-.0488;.4943,.9365,.3099;.9236,.8769,-.6156;-.1848,1.6627,.3407;1.3152,-2.3833,-1.5102;-1.5395,2.584,.6242;-1.618,2.5108,1.5808;1.5072,.6326,-1.999;1.3071,-.3193,-2.1746;-2.2793,2.0752,.2792;1.1404,1.1324,-2.7309;.7343,-1.9218,-2.1221;-.0837,-1.8151,-1.6207; -629.11301044 456.83404564 -1085.94705608 -1783.06152856 697.11447249 -1254.48403699 625.37102655 2.00598362 36.000008611305 36.000008611305 72.000017222609 -39.206146779553 -3.289005028409 -42.495151807962 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6765 -681.4255 -681.4137 -531.8073 -531.7123 -531.0649 -531.0066 -192.2468 -35.5963 -34.3017 -34.2782 -32.0986 -31.6354 -31.1829 -30.7398 -18.0961 -17.6104 -17.4764 -16.9808 -16.6872 -15.9004 -15.2243 -14.9703 -13.8938 -13.5672 -13.1621 -12.8513 -12.5252 -12.4928 -11.9484 -11.8182 -11.5878 -11.3905 -11.2954 -10.9004 -10.6463 2.3523 2.9024 3.9137 4.6778 5.6901 6.0306 7.2347 7.7843 8.1020 8.3989 9.1545 9.9483 10.6104 13.1217 14.2273 15.2100 21.4208 22.1481 22.6005 23.1542 24.1679 24.4550 25.0243 25.4535 26.2377 26.4871 27.4586 27.9196 29.4836 29.8470 30.1869 30.3704 30.7638 30.9496 31.5242 32.0680 32.6843 33.1344 33.4922 33.8644 33.9917 34.6474 34.8730 35.0761 35.5019 36.2462 36.6486 36.9266 37.5385 37.8595 39.8889 40.1075 41.6880 45.0880 45.6970 45.7163 46.5900 46.8611 47.1883 47.2445 47.5167 47.6674 47.8862 47.9848 48.4717 48.6847 48.8327 48.9253 49.0531 51.8926 52.1160 52.5952 53.3479 56.1990 57.2434 58.2870 63.7906 65.2733 67.0477 67.6043 68.3604 69.2114 69.6598 71.6364 72.2864 73.2342 74.0096 77.9198 81.3737 88.5039 88.9387 89.6379 269.9419 687.1199 688.4637 693.1199 696.8761 890.6773 892.1019 900.2319 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.725582 -0.366089 -0.363053 -0.405054 -0.801563 0.511358 0.500905 0.446240 -0.812821 0.454837 -0.864642 0.467816 0.449954 0.433617 -0.837271 0.460182 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2744 9.3661 9.3631 9.4051 8.8016 0.4886 0.4991 0.5538 8.8128 0.5452 8.8646 0.5322 0.5500 0.5664 8.8373 0.5398 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7256 -0.3661 -0.3631 -0.4051 -0.8016 0.5114 0.5009 0.4462 -0.8128 0.4548 -0.8646 0.4678 0.4500 0.4336 -0.8373 0.4602 3.6305 1.0446 1.0506 1.0024 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6892 0.8046 0.7801 0.7939 1.7210 0.7927 3.6305 1.0446 1.0506 1.0024 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6892 0.8046 0.7801 0.7939 1.7210 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 1.0026 0.9025 0.6505 0.5350 0.6045 0.2221 0.1608 0.7795 0.7708 0.7776 0.6388 0.7916 0.1648 0.7327 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005521684 -629.061875186490 1.25069 -2.03365 -0.78296 6.00292 -4.93981 1.06311 -9.78224 8.71393 -1.06831 1.69839 4.31695 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 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1035,-.3848,.8698;-.678,-.0513,2.0692;.9273,-1.2788,.9721;-1.064,-.8322,-.0488;.4943,.9365,.3098;.9238,.8768,-.6157;-.1848,1.6626,.3405;1.3152,-2.3831,-1.5097;-1.5393,2.584,.6246;-1.6185,2.5103,1.5811;1.5072,.6326,-1.9991;1.307,-.3193,-2.1747;-2.2791,2.0758,.2788;1.14,1.1324,-2.7308;.7346,-1.922,-2.122;-.0837,-1.8153,-1.6212; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.8314996236 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 2.060e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.039 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1035,-.3848,.8698;-.678,-.0513,2.0692;.9273,-1.2788,.9721;-1.064,-.8322,-.0488;.4943,.9365,.3098;.9238,.8768,-.6157;-.1848,1.6626,.3405;1.3152,-2.3831,-1.5097;-1.5393,2.584,.6246;-1.6185,2.5103,1.5811;1.5072,.6326,-1.9991;1.307,-.3193,-2.1747;-2.2791,2.0758,.2788;1.14,1.1324,-2.7308;.7346,-1.922,-2.122;-.0837,-1.8153,-1.6212; -629.11301339 456.83149962 -1085.94451301 -1783.05664511 697.11213210 -1254.48406881 625.37105542 2.00598358 36.000008665355 36.000008665355 72.000017330710 -39.206132616278 -3.289002846729 -42.495135463008 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6761 -681.4248 -681.4138 -531.8074 -531.7117 -531.0670 -531.0075 -192.2464 -35.5960 -34.3014 -34.2780 -32.0985 -31.6356 -31.1834 -30.7406 -18.0959 -17.6102 -17.4766 -16.9815 -16.6875 -15.9002 -15.2241 -14.9700 -13.8940 -13.5674 -13.1620 -12.8515 -12.5252 -12.4928 -11.9483 -11.8180 -11.5877 -11.3903 -11.2955 -10.9008 -10.6468 2.3521 2.9020 3.9134 4.6781 5.6892 6.0303 7.2347 7.7839 8.1022 8.3984 9.1541 9.9479 10.6108 13.1216 14.2277 15.2099 21.4207 22.1476 22.6000 23.1540 24.1678 24.4548 25.0239 25.4536 26.2377 26.4870 27.4588 27.9195 29.4844 29.8471 30.1867 30.3699 30.7626 30.9492 31.5222 32.0664 32.6844 33.1347 33.4921 33.8642 33.9920 34.6473 34.8730 35.0759 35.5024 36.2470 36.6503 36.9270 37.5389 37.8600 39.8886 40.1076 41.6876 45.0880 45.6975 45.7164 46.5895 46.8613 47.1885 47.2440 47.5166 47.6667 47.8861 47.9843 48.4706 48.6840 48.8326 48.9239 49.0528 51.8927 52.1157 52.5950 53.3472 56.1990 57.2435 58.2882 63.7910 65.2709 67.0486 67.6040 68.3592 69.2111 69.6602 71.6361 72.2851 73.2343 74.0083 77.9193 81.3742 88.5032 88.9391 89.6381 269.9426 687.1188 688.4619 693.1181 696.8759 890.6773 892.1023 900.2318 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.725577 -0.366081 -0.363063 -0.405070 -0.801544 0.511349 0.500912 0.446252 -0.812825 0.454858 -0.864643 0.467816 0.449934 0.433621 -0.837265 0.460171 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2744 9.3661 9.3631 9.4051 8.8015 0.4887 0.4991 0.5537 8.8128 0.5451 8.8646 0.5322 0.5501 0.5664 8.8373 0.5398 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7256 -0.3661 -0.3631 -0.4051 -0.8015 0.5113 0.5009 0.4463 -0.8128 0.4549 -0.8646 0.4678 0.4499 0.4336 -0.8373 0.4602 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6893 0.8046 0.7801 0.7939 1.7210 0.7927 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6893 0.8046 0.7801 0.7939 1.7210 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 1.0026 0.9025 0.6505 0.5350 0.6045 0.2221 0.1608 0.7795 0.7708 0.7776 0.6388 0.7916 0.1648 0.7327 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005521635 -629.061880566752 1.24991 -2.03403 -0.78412 6.00271 -4.93939 1.06332 -9.78268 8.71371 -1.06897 1.69946 4.31969 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 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1036,-.3848,.8697;-.6781,-.0513,2.0691;.9273,-1.2787,.9721;-1.064,-.8322,-.0489;.4943,.9365,.3098;.9239,.8769,-.6157;-.1849,1.6627,.3404;1.3153,-2.3833,-1.51;-1.5394,2.584,.6246;-1.6183,2.5106,1.5811;1.5073,.6325,-1.9991;1.307,-.3193,-2.1748;-2.2792,2.0754,.2792;1.1403,1.1324,-2.7308;.7345,-1.922,-2.122;-.0837,-1.8154,-1.6209; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.8327674726 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 2.060e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.063 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1036,-.3848,.8697;-.6781,-.0513,2.0691;.9273,-1.2787,.9721;-1.064,-.8322,-.0489;.4943,.9365,.3098;.9239,.8769,-.6157;-.1849,1.6627,.3404;1.3153,-2.3833,-1.51;-1.5394,2.584,.6246;-1.6183,2.5106,1.5811;1.5073,.6325,-1.9991;1.307,-.3193,-2.1748;-2.2792,2.0754,.2792;1.1403,1.1324,-2.7308;.7345,-1.922,-2.122;-.0837,-1.8154,-1.6209; -629.11301109 456.83276747 -1085.94577857 -1783.05941557 697.11363701 -1254.48400375 625.37099266 2.00598368 36.000008793467 36.000008793467 72.000017586934 -39.206138329283 -3.289003790104 -42.495142119387 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6767 -681.4250 -681.4135 -531.8068 -531.7120 -531.0653 -531.0067 -192.2464 -35.5960 -34.3015 -34.2779 -32.0982 -31.6352 -31.1829 -30.7400 -18.0958 -17.6100 -17.4763 -16.9809 -16.6872 -15.9002 -15.2241 -14.9700 -13.8937 -13.5671 -13.1618 -12.8512 -12.5250 -12.4926 -11.9482 -11.8180 -11.5875 -11.3903 -11.2953 -10.9002 -10.6463 2.3524 2.9024 3.9135 4.6781 5.6898 6.0305 7.2347 7.7840 8.1024 8.3987 9.1543 9.9482 10.6107 13.1219 14.2275 15.2101 21.4211 22.1478 22.6004 23.1543 24.1677 24.4552 25.0243 25.4538 26.2378 26.4872 27.4589 27.9194 29.4844 29.8473 30.1872 30.3701 30.7632 30.9493 31.5232 32.0671 32.6847 33.1347 33.4925 33.8646 33.9920 34.6475 34.8729 35.0763 35.5023 36.2466 36.6494 36.9270 37.5388 37.8598 39.8886 40.1075 41.6877 45.0881 45.6974 45.7163 46.5897 46.8617 47.1887 47.2445 47.5170 47.6671 47.8863 47.9848 48.4714 48.6847 48.8326 48.9246 49.0530 51.8930 52.1162 52.5952 53.3474 56.1996 57.2436 58.2877 63.7909 65.2722 67.0488 67.6041 68.3608 69.2111 69.6604 71.6361 72.2855 73.2337 74.0088 77.9195 81.3739 88.5036 88.9390 89.6382 269.9425 687.1196 688.4626 693.1189 696.8758 890.6772 892.1024 900.2319 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.725582 -0.366089 -0.363057 -0.405066 -0.801552 0.511353 0.500912 0.446246 -0.812823 0.454850 -0.864638 0.467819 0.449940 0.433615 -0.837268 0.460176 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2744 9.3661 9.3631 9.4051 8.8016 0.4886 0.4991 0.5538 8.8128 0.5452 8.8646 0.5322 0.5501 0.5664 8.8373 0.5398 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7256 -0.3661 -0.3631 -0.4051 -0.8016 0.5114 0.5009 0.4462 -0.8128 0.4548 -0.8646 0.4678 0.4499 0.4336 -0.8373 0.4602 3.6305 1.0446 1.0506 1.0023 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6893 0.8046 0.7801 0.7939 1.7210 0.7927 3.6305 1.0446 1.0506 1.0023 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6893 0.8046 0.7801 0.7939 1.7210 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 1.0026 0.9025 0.6505 0.5350 0.6045 0.2221 0.1608 0.7795 0.7708 0.7776 0.6388 0.7916 0.1648 0.7327 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005521610 -629.061877260840 1.25054 -2.03409 -0.78355 6.00237 -4.93923 1.06314 -9.78202 8.71333 -1.06869 1.69891 4.31830 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 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1036,-.3847,.8697;-.678,-.0513,2.0691;.9273,-1.2786,.9718;-1.0641,-.8321,-.0488;.4941,.9366,.3097;.9235,.877,-.6159;-.185,1.6628,.3406;1.3152,-2.3836,-1.5101;-1.5396,2.584,.6247;-1.6182,2.5106,1.5813;1.5074,.6325,-1.999;1.3075,-.3195,-2.1745;-2.2795,2.0753,.2795;1.1406,1.132,-2.7311;.7345,-1.922,-2.1221;-.0836,-1.8151,-1.6209; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.8296925723 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 2.060e-02 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.071 sec Total time needed 0.158 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1036,-.3847,.8697;-.678,-.0513,2.0691;.9273,-1.2786,.9718;-1.0641,-.8321,-.0488;.4941,.9366,.3097;.9235,.877,-.6159;-.185,1.6628,.3406;1.3152,-2.3836,-1.5101;-1.5396,2.584,.6247;-1.6182,2.5106,1.5813;1.5074,.6325,-1.999;1.3075,-.3195,-2.1745;-2.2795,2.0753,.2795;1.1406,1.132,-2.7311;.7345,-1.922,-2.1221;-.0836,-1.8151,-1.6209; -629.11301192 456.82969257 -1085.94270450 -1783.05303107 697.11032657 -1254.48400280 625.37099088 2.00598368 36.000008589236 36.000008589236 72.000017178473 -39.206133438912 -3.289002300216 -42.495135739128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6757 -681.4254 -681.4136 -531.8074 -531.7125 -531.0668 -531.0066 -192.2466 -35.5960 -34.3014 -34.2779 -32.0987 -31.6356 -31.1832 -30.7403 -18.0964 -17.6104 -17.4765 -16.9814 -16.6871 -15.9003 -15.2241 -14.9701 -13.8939 -13.5673 -13.1619 -12.8513 -12.5251 -12.4928 -11.9483 -11.8181 -11.5878 -11.3903 -11.2955 -10.9010 -10.6465 2.3523 2.9021 3.9135 4.6780 5.6895 6.0302 7.2350 7.7836 8.1015 8.3987 9.1544 9.9477 10.6110 13.1214 14.2274 15.2101 21.4202 22.1479 22.6002 23.1543 24.1684 24.4547 25.0243 25.4536 26.2374 26.4872 27.4583 27.9194 29.4836 29.8464 30.1872 30.3703 30.7629 30.9494 31.5232 32.0674 32.6842 33.1346 33.4924 33.8638 33.9918 34.6474 34.8725 35.0757 35.5023 36.2464 36.6491 36.9269 37.5390 37.8601 39.8887 40.1074 41.6880 45.0874 45.6979 45.7171 46.5899 46.8613 47.1882 47.2444 47.5165 47.6670 47.8863 47.9842 48.4716 48.6842 48.8326 48.9247 49.0529 51.8929 52.1157 52.5949 53.3470 56.1997 57.2433 58.2886 63.7908 65.2722 67.0478 67.6042 68.3578 69.2104 69.6596 71.6364 72.2861 73.2336 74.0083 77.9179 81.3748 88.5032 88.9391 89.6378 269.9422 687.1191 688.4628 693.1180 696.8753 890.6774 892.1023 900.2316 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.725573 -0.366080 -0.363064 -0.405071 -0.801543 0.511362 0.500910 0.446238 -0.812824 0.454846 -0.864643 0.467812 0.449948 0.433631 -0.837271 0.460177 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2744 9.3661 9.3631 9.4051 8.8015 0.4886 0.4991 0.5538 8.8128 0.5452 8.8646 0.5322 0.5501 0.5664 8.8373 0.5398 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7256 -0.3661 -0.3631 -0.4051 -0.8015 0.5114 0.5009 0.4462 -0.8128 0.4548 -0.8646 0.4678 0.4499 0.4336 -0.8373 0.4602 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6892 0.8047 0.7801 0.7939 1.7209 0.7927 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6892 0.8047 0.7801 0.7939 1.7209 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 1.0026 0.9025 0.6505 0.5350 0.6045 0.2221 0.1608 0.7795 0.7708 0.7776 0.6388 0.7916 0.1648 0.7327 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005521554 -629.061878986692 1.25117 -2.03415 -0.78298 6.00165 -4.93862 1.06303 -9.78156 8.71303 -1.06853 1.69848 4.31720 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 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1036,-.3847,.8697;-.678,-.0513,2.0691;.9273,-1.2786,.9718;-1.0641,-.8321,-.0488;.4941,.9366,.3097;.9235,.877,-.6159;-.185,1.6628,.3406;1.3152,-2.3836,-1.5101;-1.5396,2.584,.6247;-1.6182,2.5106,1.5813;1.5074,.6325,-1.999;1.3075,-.3195,-2.1745;-2.2795,2.0753,.2795;1.1406,1.132,-2.7311;.7345,-1.922,-2.1221;-.0836,-1.8151,-1.6209; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.8296925723 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 2.060e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.112 sec Total time needed 0.131 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1036,-.3847,.8697;-.678,-.0513,2.0691;.9273,-1.2786,.9718;-1.0641,-.8321,-.0488;.4941,.9366,.3097;.9235,.877,-.6159;-.185,1.6628,.3406;1.3152,-2.3836,-1.5101;-1.5396,2.584,.6247;-1.6182,2.5106,1.5813;1.5074,.6325,-1.999;1.3075,-.3195,-2.1745;-2.2795,2.0753,.2795;1.1406,1.132,-2.7311;.7345,-1.922,-2.1221;-.0836,-1.8151,-1.6209; -629.11301209 456.82969257 -1085.94270466 -1783.05303917 697.11033451 -1254.48401243 625.37100034 2.00598367 36.000008589749 36.000008589749 72.000017179499 -39.206134189887 -3.289002387942 -42.495136577829 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6767 -681.4251 -681.4135 -531.8070 -531.7123 -531.0657 -531.0073 -192.2464 -35.5960 -34.3015 -34.2779 -32.0986 -31.6355 -31.1831 -30.7402 -18.0963 -17.6103 -17.4764 -16.9811 -16.6873 -15.9003 -15.2241 -14.9700 -13.8938 -13.5672 -13.1619 -12.8513 -12.5252 -12.4927 -11.9483 -11.8180 -11.5878 -11.3903 -11.2954 -10.9008 -10.6465 2.3524 2.9021 3.9135 4.6781 5.6895 6.0304 7.2350 7.7838 8.1016 8.3987 9.1545 9.9477 10.6111 13.1215 14.2275 15.2101 21.4202 22.1480 22.6002 23.1544 24.1685 24.4548 25.0244 25.4536 26.2375 26.4872 27.4584 27.9194 29.4837 29.8465 30.1872 30.3704 30.7629 30.9494 31.5232 32.0677 32.6842 33.1346 33.4925 33.8639 33.9918 34.6475 34.8725 35.0758 35.5023 36.2465 36.6491 36.9270 37.5390 37.8602 39.8887 40.1075 41.6880 45.0874 45.6980 45.7171 46.5900 46.8614 47.1883 47.2445 47.5166 47.6672 47.8862 47.9843 48.4716 48.6842 48.8327 48.9249 49.0530 51.8929 52.1158 52.5950 53.3471 56.1998 57.2434 58.2888 63.7910 65.2721 67.0479 67.6043 68.3580 69.2105 69.6598 71.6365 72.2860 73.2337 74.0086 77.9180 81.3749 88.5031 88.9393 89.6380 269.9424 687.1194 688.4629 693.1184 696.8757 890.6769 892.1025 900.2314 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.725576 -0.366077 -0.363067 -0.405078 -0.801539 0.511355 0.500912 0.446238 -0.812822 0.454846 -0.864637 0.467812 0.449947 0.433630 -0.837274 0.460178 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2744 9.3661 9.3631 9.4051 8.8015 0.4886 0.4991 0.5538 8.8128 0.5452 8.8646 0.5322 0.5501 0.5664 8.8373 0.5398 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7256 -0.3661 -0.3631 -0.4051 -0.8015 0.5114 0.5009 0.4462 -0.8128 0.4548 -0.8646 0.4678 0.4499 0.4336 -0.8373 0.4602 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6893 0.8047 0.7801 0.7939 1.7209 0.7927 3.6305 1.0446 1.0505 1.0023 1.8410 0.7633 0.7676 0.7864 1.7457 0.7786 1.6893 0.8047 0.7801 0.7939 1.7209 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 1.0026 0.9025 0.6505 0.5350 0.6044 0.2221 0.1608 0.7795 0.7708 0.7776 0.6389 0.7916 0.1648 0.7327 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005521554 -629.061879148166 1.25117 -2.03417 -0.78300 6.00165 -4.93860 1.06305 -9.78156 8.71304 -1.06852 1.69850 4.31723