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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8862,.1395,-.0324;1.2299,-.5943,-1.1502;1.0709,-.6017,1.1342;1.6258,1.3228,.0216;-.5796,.482,-.1058;-1.2136,.2316,.6758;-.8718,1.2747,-.6745;1.6019,1.9171,-3.0622;.4426,-3.2176,-.4015;-2.3806,-3.4128,2.0769;-1.133,2.4611,-1.5977;-1.3424,3.2769,-1.1369;-2.0695,-.2098,1.7627;-2.1904,-1.1946,1.6563;-.2607,2.6107,-2.0354;-1.6001,-.0884,2.592;.3467,-3.2866,.5521;.7954,-2.4974,.8834;1.4094,2.6346,-2.4526;1.7693,2.3315,-1.6068;-2.1658,-2.793,1.3786;-1.2778,-3.0507,1.0393; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.9962030976 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 2.097e-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 0.009 sec Total time needed 0.021 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8862,.1395,-.0324;1.2299,-.5943,-1.1502;1.0709,-.6017,1.1342;1.6258,1.3228,.0216;-.5796,.482,-.1058;-1.2136,.2316,.6758;-.8718,1.2747,-.6745;1.6019,1.9171,-3.0622;.4426,-3.2176,-.4015;-2.3806,-3.4128,2.0769;-1.133,2.4611,-1.5977;-1.3424,3.2769,-1.1369;-2.0695,-.2098,1.7627;-2.1904,-1.1946,1.6563;-.2607,2.6107,-2.0354;-1.6001,-.0884,2.592;.3467,-3.2866,.5521;.7954,-2.4974,.8834;1.4094,2.6346,-2.4526;1.7693,2.3315,-1.6068;-2.1658,-2.793,1.3786;-1.2778,-3.0507,1.0393; -781.68850540 668.99620310 -1450.68470850 -2416.91730703 966.23259853 -1558.70141188 777.01290648 2.00601740 46.000027282043 46.000027282043 92.000054564086 -49.233659532831 -4.186384137185 -53.420043670016 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8053 -681.6923 -681.4159 -531.2415 -530.9257 -530.9171 -530.8251 -530.6764 -530.4892 -192.3095 -35.6937 -34.4801 -34.2602 -31.6566 -31.0998 -30.8909 -30.7122 -30.5282 -30.2377 -17.9245 -17.8353 -16.8901 -16.8330 -16.6353 -16.5184 -16.3844 -15.9357 -15.2609 -15.0809 -13.7378 -13.4281 -13.2611 -12.9042 -12.6942 -12.5481 -12.4791 -12.0568 -12.0136 -11.7869 -11.5028 -11.1492 -10.8249 -10.6759 -10.4875 -10.4477 -10.3057 2.7325 3.0632 3.7646 4.0496 4.2896 5.8055 6.3250 6.5373 7.6349 7.7964 8.0208 8.5587 8.7345 9.1762 10.1286 10.4165 11.4054 13.1750 14.3244 15.0289 21.2683 22.4085 22.5303 22.7915 23.2228 23.5224 24.2641 24.6010 24.7797 25.1299 25.7819 26.3489 26.5418 26.6622 26.9884 27.8787 28.4252 28.8189 29.3543 30.3658 30.5602 30.9394 31.1260 31.2480 31.5775 32.0561 32.2025 32.5969 32.8511 33.1661 33.3559 33.4544 33.7397 34.3084 34.5042 34.9515 35.2477 35.2774 36.2383 36.6008 37.2816 37.3386 38.0702 39.9383 40.6158 41.3709 41.7857 45.1541 45.5513 45.6983 46.8011 47.3303 47.5723 47.6820 47.8599 47.8991 47.9894 48.2511 48.2621 48.4237 48.5284 48.6832 48.8811 48.9350 49.0064 49.2675 49.4455 49.9956 50.3887 51.4256 51.8232 52.5505 52.9535 53.1288 53.8772 55.6075 56.5668 59.8680 65.2481 66.3558 66.8569 67.2764 68.1788 68.4445 69.0376 69.7108 70.3368 72.9494 73.0476 73.9498 74.2214 75.9327 77.1953 80.6127 82.2676 88.3332 88.9514 88.9718 270.2957 687.7029 688.5252 691.8423 693.6543 695.1123 698.0946 890.7325 891.2881 899.3912 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729840 -0.376596 -0.396193 -0.389768 -0.819340 0.522407 0.514677 0.438139 0.441513 0.426425 -0.861046 0.434360 -0.868675 0.477957 0.465476 0.434995 -0.851004 0.467869 -0.844473 0.465877 -0.874616 0.462179 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2702 9.3766 9.3962 9.3898 8.8193 0.4776 0.4853 0.5619 0.5585 0.5736 8.8610 0.5656 8.8687 0.5220 0.5345 0.5650 8.8510 0.5321 8.8445 0.5341 8.8746 0.5378 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7298 -0.3766 -0.3962 -0.3898 -0.8193 0.5224 0.5147 0.4381 0.4415 0.4264 -0.8610 0.4344 -0.8687 0.4780 0.4655 0.4350 -0.8510 0.4679 -0.8445 0.4659 -0.8746 0.4622 3.6263 1.0328 1.0151 1.0259 1.8007 0.7487 0.7599 0.7902 0.7898 0.7994 1.6962 0.7928 1.6947 0.7974 0.8074 0.7935 1.7022 0.7912 1.7084 0.7926 1.6610 0.8109 3.6263 1.0328 1.0151 1.0259 1.8007 0.7487 0.7599 0.7902 0.7898 0.7994 1.6962 0.7928 1.6947 0.7974 0.8074 0.7935 1.7022 0.7912 1.7084 0.7926 1.6610 0.8109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9900 0.8954 0.9096 0.7281 0.4922 0.5292 0.2485 0.2217 0.7899 0.7845 0.7983 0.7915 0.6452 0.6131 0.7886 0.1812 0.1614 0.7110 0.1600 0.7123 0.6499 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008015135 -781.620072644726 -10.96229 10.33957 -0.62273 -1.52682 1.58081 0.05399 0.35777 0.18482 0.54260 0.82772 2.10388 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8873,.1399,-.032;1.233,-.5919,-1.1506;1.0707,-.602,1.1341;1.625,1.3238,.0243;-.5797,.48,-.1071;-1.2129,.2315,.6755;-.8716,1.2729,-.6755;1.6027,1.9228,-3.0648;.4405,-3.2184,-.4018;-2.3811,-3.413,2.078;-1.1333,2.4601,-1.5986;-1.3425,3.2746,-1.1362;-2.0694,-.2089,1.7624;-2.1904,-1.1937,1.6565;-.2604,2.6103,-2.0346;-1.6004,-.087,2.5917;.3462,-3.2867,.5517;.7956,-2.4976,.8817;1.4079,2.6347,-2.4505;1.7698,2.3277,-1.6078;-2.1657,-2.7927,1.3804;-1.2783,-3.0508,1.04; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 669.0206265245 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 2.096e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8873,.1399,-.032;1.233,-.5919,-1.1506;1.0707,-.602,1.1341;1.625,1.3238,.0243;-.5797,.48,-.1071;-1.2129,.2315,.6755;-.8716,1.2729,-.6755;1.6027,1.9228,-3.0648;.4405,-3.2184,-.4018;-2.3811,-3.413,2.078;-1.1333,2.4601,-1.5986;-1.3425,3.2746,-1.1362;-2.0694,-.2089,1.7624;-2.1904,-1.1937,1.6565;-.2604,2.6103,-2.0346;-1.6004,-.087,2.5917;.3462,-3.2867,.5517;.7956,-2.4976,.8817;1.4079,2.6347,-2.4505;1.7698,2.3277,-1.6078;-2.1657,-2.7927,1.3804;-1.2783,-3.0508,1.04; -781.68850519 669.02062652 -1450.70913171 -2416.96643519 966.25730348 -1558.70803216 777.01952697 2.00600883 46.000028280598 46.000028280598 92.000056561196 -49.234480410204 -4.186442663333 -53.420923073536 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-12.0144 -11.7871 -11.5038 -11.1479 -10.8225 -10.6752 -10.4893 -10.4481 -10.3047 2.7360 3.0676 3.7659 4.0546 4.2906 5.8081 6.3274 6.5422 7.6367 7.8035 8.0270 8.5599 8.7429 9.1774 10.1327 10.4223 11.3948 13.1815 14.3311 15.0324 21.2774 22.4103 22.5332 22.7935 23.2263 23.5252 24.2702 24.6051 24.7814 25.1343 25.7846 26.3511 26.5423 26.6634 26.9899 27.8803 28.4257 28.8180 29.3558 30.3672 30.5642 30.9458 31.1308 31.2502 31.5785 32.0605 32.2010 32.5973 32.8519 33.1675 33.3592 33.4533 33.7427 34.3167 34.5006 34.9514 35.2496 35.2840 36.2270 36.6029 37.2830 37.3407 38.0679 39.9325 40.5974 41.3740 41.7833 45.1582 45.5561 45.6898 46.8050 47.3305 47.5744 47.6812 47.8610 47.8995 47.9895 48.2543 48.2622 48.4222 48.5290 48.6848 48.8816 48.9355 49.0080 49.2742 49.4457 49.9984 50.3829 51.4351 51.8266 52.5564 52.9612 53.1272 53.8827 55.6053 56.5770 59.8457 65.2708 66.3804 66.8661 67.2864 68.2104 68.4483 69.0429 69.7197 70.3301 72.9658 73.0561 73.9960 74.2222 75.9298 77.1885 80.6055 82.2585 88.3452 88.9482 88.9814 270.2907 687.7097 688.5314 691.8452 693.6689 695.1117 698.0994 890.7365 891.2960 899.4007 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729895 -0.376585 -0.396070 -0.389518 -0.819562 0.522322 0.514517 0.438202 0.441465 0.426469 -0.861113 0.434230 -0.868678 0.478011 0.465642 0.435011 -0.851035 0.467939 -0.844729 0.466129 -0.874741 0.462201 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2701 9.3766 9.3961 9.3895 8.8196 0.4777 0.4855 0.5618 0.5585 0.5735 8.8611 0.5658 8.8687 0.5220 0.5344 0.5650 8.8510 0.5321 8.8447 0.5339 8.8747 0.5378 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7299 -0.3766 -0.3961 -0.3895 -0.8196 0.5223 0.5145 0.4382 0.4415 0.4265 -0.8611 0.4342 -0.8687 0.4780 0.4656 0.4350 -0.8510 0.4679 -0.8447 0.4661 -0.8747 0.4622 3.6262 1.0329 1.0153 1.0262 1.8004 0.7488 0.7601 0.7901 0.7898 0.7994 1.6961 0.7929 1.6947 0.7973 0.8072 0.7935 1.7021 0.7911 1.7081 0.7924 1.6607 0.8109 3.6262 1.0329 1.0153 1.0262 1.8004 0.7488 0.7601 0.7901 0.7898 0.7994 1.6961 0.7929 1.6947 0.7973 0.8072 0.7935 1.7021 0.7911 1.7081 0.7924 1.6607 0.8109 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9900 0.8956 0.9100 0.7274 0.4924 0.5295 0.2484 0.2217 0.7899 0.7845 0.7983 0.7916 0.6451 0.6133 0.7886 0.1810 0.1613 0.7110 0.1599 0.7121 0.6500 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008014986 -781.620083621840 -10.96673 10.34886 -0.61787 -1.53312 1.58540 0.05229 0.34939 0.18766 0.53705 0.82032 2.08509 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8884,.1399,-.0316;1.2373,-.5892,-1.1509;1.0704,-.6029,1.134;1.6232,1.325,.0277;-.5803,.476,-.1099;-1.2129,.2307,.6741;-.872,1.2684,-.6786;1.6043,1.9302,-3.0681;.438,-3.2194,-.4035;-2.3825,-3.4127,2.0797;-1.1332,2.4587,-1.5997;-1.342,3.2717,-1.1346;-2.0691,-.2074,1.7626;-2.1901,-1.1923,1.6582;-.2593,2.6092,-2.034;-1.6005,-.0844,2.592;.3453,-3.2875,.5502;.7951,-2.4983,.8796;1.4077,2.6371,-2.4486;1.7689,2.3256,-1.6074;-2.1655,-2.7922,1.3828;-1.2781,-3.0507,1.043; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.9821467292 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 2.096e-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 0.018 sec Total time needed 0.028 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8884,.1399,-.0316;1.2373,-.5892,-1.1509;1.0704,-.6029,1.134;1.6232,1.325,.0277;-.5803,.476,-.1099;-1.2129,.2307,.6741;-.872,1.2684,-.6786;1.6043,1.9302,-3.0681;.438,-3.2194,-.4035;-2.3825,-3.4127,2.0797;-1.1332,2.4587,-1.5997;-1.342,3.2717,-1.1346;-2.0691,-.2074,1.7626;-2.1901,-1.1923,1.6582;-.2593,2.6092,-2.034;-1.6005,-.0844,2.592;.3453,-3.2875,.5502;.7951,-2.4983,.8796;1.4077,2.6371,-2.4486;1.7689,2.3256,-1.6074;-2.1655,-2.7922,1.3828;-1.2781,-3.0507,1.043; -781.68849559 668.98214673 -1450.67064232 -2416.88767894 966.21703663 -1558.70788544 777.01938985 2.00600900 46.000029119159 46.000029119159 92.000058238318 -49.234479745706 -4.186416252248 -53.420895997954 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8092 -681.6972 -681.4170 -531.2389 -530.9154 -530.9119 -530.8300 -530.6751 -530.4854 -192.3107 -35.6994 -34.4871 -34.2641 -31.6517 -31.1006 -30.8939 -30.7160 -30.5273 -30.2369 -17.9152 -17.8287 -16.8902 -16.8342 -16.6443 -16.5222 -16.3880 -15.9379 -15.2641 -15.0859 -13.7359 -13.4291 -13.2615 -12.9008 -12.6980 -12.5483 -12.4806 -12.0540 -12.0155 -11.7883 -11.5064 -11.1499 -10.8199 -10.6739 -10.4892 -10.4469 -10.3048 2.7364 3.0680 3.7648 4.0552 4.2901 5.8061 6.3248 6.5439 7.6359 7.8072 8.0273 8.5574 8.7494 9.1775 10.1360 10.4250 11.3780 13.1865 14.3338 15.0353 21.2888 22.4139 22.5386 22.8001 23.2286 23.5270 24.2768 24.6067 24.7787 25.1379 25.7853 26.3483 26.5413 26.6626 26.9869 27.8817 28.4234 28.8153 29.3548 30.3668 30.5648 30.9491 31.1348 31.2552 31.5768 32.0616 32.1996 32.5935 32.8520 33.1661 33.3574 33.4478 33.7428 34.3234 34.4957 34.9477 35.2471 35.2885 36.2116 36.6032 37.2786 37.3413 38.0616 39.9250 40.5718 41.3739 41.7807 45.1584 45.5611 45.6814 46.8104 47.3352 47.5780 47.6822 47.8633 47.9020 47.9891 48.2551 48.2626 48.4226 48.5289 48.6875 48.8791 48.9363 49.0077 49.2804 49.4444 50.0056 50.3710 51.4483 51.8286 52.5632 52.9711 53.1288 53.8895 55.6008 56.5805 59.8148 65.2893 66.3970 66.8674 67.2925 68.2180 68.4515 69.0523 69.7298 70.3161 72.9646 73.0576 74.0193 74.2144 75.9174 77.1669 80.5869 82.2449 88.3573 88.9423 88.9922 270.2819 687.7131 688.5335 691.8495 693.6838 695.1104 698.0954 890.7400 891.3025 899.4095 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729957 -0.376493 -0.395906 -0.389177 -0.819837 0.522223 0.514387 0.438174 0.441442 0.426461 -0.861230 0.434143 -0.868634 0.477973 0.465615 0.435017 -0.851014 0.467963 -0.844741 0.466293 -0.874786 0.462171 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2700 9.3765 9.3959 9.3892 8.8198 0.4778 0.4856 0.5618 0.5586 0.5735 8.8612 0.5659 8.8686 0.5220 0.5344 0.5650 8.8510 0.5320 8.8447 0.5337 8.8748 0.5378 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7300 -0.3765 -0.3959 -0.3892 -0.8198 0.5222 0.5144 0.4382 0.4414 0.4265 -0.8612 0.4341 -0.8686 0.4780 0.4656 0.4350 -0.8510 0.4680 -0.8447 0.4663 -0.8748 0.4622 3.6262 1.0329 1.0156 1.0268 1.8002 0.7489 0.7603 0.7901 0.7897 0.7994 1.6960 0.7929 1.6947 0.7974 0.8072 0.7935 1.7020 0.7911 1.7081 0.7922 1.6606 0.8109 3.6262 1.0329 1.0156 1.0268 1.8002 0.7489 0.7603 0.7901 0.7897 0.7994 1.6960 0.7929 1.6947 0.7974 0.8072 0.7935 1.7020 0.7911 1.7081 0.7922 1.6606 0.8109 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9902 0.8958 0.9105 0.7263 0.4928 0.5300 0.2482 0.2215 0.7899 0.7846 0.7983 0.7917 0.6449 0.6135 0.7886 0.1808 0.1614 0.7110 0.1598 0.7119 0.6501 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008014192 -781.620092534049 -10.97316 10.35806 -0.61510 -1.53825 1.58834 0.05010 0.34233 0.19205 0.53438 0.81635 2.07498 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8885,.1391,-.0324;1.2395,-.588,-1.152;1.0702,-.604,1.133;1.6205,1.3256,.0288;-.5813,.472,-.1126;-1.2125,.2301,.6736;-.8726,1.2651,-.6802;1.6072,1.9355,-3.0686;.4357,-3.2211,-.4044;-2.3813,-3.4126,2.0822;-1.1329,2.4567,-1.6011;-1.3427,3.2687,-1.1344;-2.069,-.2057,1.7634;-2.1903,-1.1905,1.6597;-.2588,2.6091,-2.0345;-1.6001,-.0821,2.5926;.3443,-3.2883,.5495;.7953,-2.4994,.8779;1.4083,2.6397,-2.4467;1.7698,2.3273,-1.6057;-2.1652,-2.7912,1.3858;-1.2793,-3.0503,1.0428; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.9602558272 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 2.096e-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 0.009 sec Total time needed 0.019 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8885,.1391,-.0324;1.2395,-.588,-1.152;1.0702,-.604,1.133;1.6205,1.3256,.0288;-.5813,.472,-.1126;-1.2125,.2301,.6736;-.8726,1.2651,-.6802;1.6072,1.9355,-3.0686;.4357,-3.2211,-.4044;-2.3813,-3.4126,2.0822;-1.1329,2.4567,-1.6011;-1.3427,3.2687,-1.1344;-2.069,-.2057,1.7634;-2.1903,-1.1905,1.6597;-.2588,2.6091,-2.0345;-1.6001,-.0821,2.5926;.3443,-3.2883,.5495;.7953,-2.4994,.8779;1.4083,2.6397,-2.4467;1.7698,2.3273,-1.6057;-2.1652,-2.7912,1.3858;-1.2793,-3.0503,1.0428; -781.68849099 668.96025583 -1450.64874681 -2416.84677425 966.19802744 -1558.70683243 777.01834145 2.00601035 46.000030442559 46.000030442559 92.000060885118 -49.234326321259 -4.186381716427 -53.420708037687 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-12.0148 -11.7874 -11.5074 -11.1512 -10.8179 -10.6725 -10.4869 -10.4464 -10.3019 2.7371 3.0685 3.7636 4.0548 4.2908 5.8039 6.3245 6.5440 7.6329 7.8079 8.0262 8.5549 8.7508 9.1765 10.1367 10.4244 11.3682 13.1913 14.3312 15.0363 21.3013 22.4174 22.5417 22.8017 23.2304 23.5279 24.2793 24.6089 24.7795 25.1390 25.7866 26.3465 26.5401 26.6629 26.9859 27.8819 28.4198 28.8140 29.3533 30.3658 30.5622 30.9472 31.1381 31.2563 31.5750 32.0606 32.1954 32.5950 32.8557 33.1663 33.3579 33.4422 33.7445 34.3292 34.4914 34.9489 35.2461 35.2948 36.2009 36.6040 37.2772 37.3404 38.0574 39.9192 40.5495 41.3752 41.7731 45.1622 45.5611 45.6721 46.8131 47.3376 47.5809 47.6847 47.8660 47.9061 47.9907 48.2593 48.2647 48.4256 48.5308 48.6903 48.8822 48.9357 49.0100 49.2803 49.4427 50.0036 50.3622 51.4620 51.8263 52.5674 52.9791 53.1292 53.8986 55.5980 56.5790 59.7975 65.3040 66.3948 66.8675 67.2960 68.2171 68.4502 69.0492 69.7341 70.3067 72.9548 73.0502 74.0233 74.2101 75.9075 77.1476 80.5656 82.2391 88.3661 88.9378 88.9959 270.2782 687.7112 688.5292 691.8451 693.6806 695.1038 698.0945 890.7426 891.3039 899.4154 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729888 -0.376318 -0.395833 -0.389086 -0.819772 0.522077 0.514295 0.438189 0.441373 0.426492 -0.861233 0.434024 -0.868602 0.478004 0.465649 0.435010 -0.850988 0.467995 -0.844763 0.466327 -0.874902 0.462171 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2701 9.3763 9.3958 9.3891 8.8198 0.4779 0.4857 0.5618 0.5586 0.5735 8.8612 0.5660 8.8686 0.5220 0.5344 0.5650 8.8510 0.5320 8.8448 0.5337 8.8749 0.5378 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7299 -0.3763 -0.3958 -0.3891 -0.8198 0.5221 0.5143 0.4382 0.4414 0.4265 -0.8612 0.4340 -0.8686 0.4780 0.4656 0.4350 -0.8510 0.4680 -0.8448 0.4663 -0.8749 0.4622 3.6262 1.0331 1.0157 1.0269 1.8004 0.7490 0.7605 0.7901 0.7898 0.7994 1.6959 0.7930 1.6948 0.7973 0.8071 0.7935 1.7020 0.7910 1.7080 0.7922 1.6604 0.8109 3.6262 1.0331 1.0157 1.0269 1.8004 0.7490 0.7605 0.7901 0.7898 0.7994 1.6959 0.7930 1.6948 0.7973 0.8071 0.7935 1.7020 0.7910 1.7080 0.7922 1.6604 0.8109 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9905 0.8959 0.9108 0.7258 0.4931 0.5303 0.2480 0.2213 0.7899 0.7847 0.7983 0.7917 0.6449 0.6137 0.7886 0.1805 0.1614 0.7109 0.1597 0.7119 0.6502 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008013294 -781.620092010542 -10.97003 10.35968 -0.61036 -1.53596 1.58627 0.05031 0.34475 0.18737 0.53213 0.81131 2.06219 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8876,.137,-.0347;1.2431,-.5867,-1.1549;1.0694,-.6067,1.1301;1.6145,1.3264,.0303;-.5841,.4636,-.1186;-1.2126,.2283,.6713;-.8742,1.2579,-.6848;1.6142,1.9463,-3.0677;.432,-3.2238,-.4069;-2.3805,-3.4111,2.0872;-1.1326,2.4529,-1.6039;-1.344,3.2629,-1.1344;-2.0684,-.2024,1.7654;-2.1897,-1.1873,1.6642;-.2575,2.6081,-2.0346;-1.5986,-.0771,2.5938;.3424,-3.2906,.5472;.7946,-2.502,.8748;1.4108,2.6465,-2.4427;1.7708,2.332,-1.6017;-2.1645,-2.7894,1.3911;-1.2797,-3.0495,1.0464; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.9091186689 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 2.097e-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 0.009 sec Total time needed 0.019 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8876,.137,-.0347;1.2431,-.5867,-1.1549;1.0694,-.6067,1.1301;1.6145,1.3264,.0303;-.5841,.4636,-.1186;-1.2126,.2283,.6713;-.8742,1.2579,-.6848;1.6142,1.9463,-3.0677;.432,-3.2238,-.4069;-2.3805,-3.4111,2.0872;-1.1326,2.4529,-1.6039;-1.344,3.2629,-1.1344;-2.0684,-.2024,1.7654;-2.1897,-1.1873,1.6642;-.2575,2.6081,-2.0346;-1.5986,-.0771,2.5938;.3424,-3.2906,.5472;.7946,-2.502,.8748;1.4108,2.6465,-2.4427;1.7708,2.332,-1.6017;-2.1645,-2.7894,1.3911;-1.2797,-3.0495,1.0464; -781.68847277 668.90911867 -1450.59759144 -2416.74402685 966.14643542 -1558.70634316 777.01787040 2.00601093 46.000032153002 46.000032153002 92.000064306005 -49.234172941893 -4.186313004393 -53.420485946286 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8137 -681.7025 -681.4194 -531.2448 -530.9127 -530.9055 -530.8308 -530.6736 -530.4794 -192.3135 -35.7047 -34.4925 -34.2701 -31.6521 -31.0936 -30.8902 -30.7125 -30.5231 -30.2330 -17.9074 -17.8253 -16.8855 -16.8294 -16.6441 -16.5205 -16.3859 -15.9388 -15.2684 -15.0892 -13.7326 -13.4267 -13.2618 -12.8999 -12.7000 -12.5488 -12.4835 -12.0507 -12.0158 -11.7881 -11.5099 -11.1571 -10.8162 -10.6718 -10.4863 -10.4444 -10.3004 2.7370 3.0685 3.7616 4.0541 4.2912 5.8014 6.3241 6.5414 7.6269 7.8077 8.0227 8.5504 8.7495 9.1749 10.1366 10.4190 11.3515 13.1973 14.3202 15.0361 21.3193 22.4230 22.5469 22.8093 23.2303 23.5287 24.2833 24.6142 24.7791 25.1425 25.7871 26.3453 26.5401 26.6653 26.9848 27.8842 28.4180 28.8132 29.3485 30.3627 30.5531 30.9440 31.1421 31.2590 31.5718 32.0602 32.1898 32.5956 32.8612 33.1657 33.3550 33.4314 33.7432 34.3387 34.4838 34.9514 35.2423 35.3044 36.1829 36.6059 37.2725 37.3371 38.0504 39.9101 40.5089 41.3734 41.7596 45.1632 45.5591 45.6611 46.8138 47.3413 47.5837 47.6866 47.8677 47.9118 47.9902 48.2596 48.2671 48.4290 48.5314 48.6946 48.8826 48.9342 49.0084 49.2780 49.4365 50.0064 50.3395 51.4872 51.8207 52.5733 52.9928 53.1339 53.9148 55.5900 56.5679 59.7728 65.3264 66.3920 66.8679 67.3031 68.2102 68.4526 69.0552 69.7450 70.2899 72.9489 73.0501 74.0240 74.1953 75.8849 77.1027 80.5160 82.2321 88.3747 88.9308 88.9981 270.2702 687.7080 688.5218 691.8406 693.6787 695.0970 698.0859 890.7445 891.3026 899.4206 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729718 -0.375939 -0.395727 -0.389064 -0.819504 0.521838 0.514212 0.438175 0.441351 0.426457 -0.861205 0.433921 -0.868515 0.477931 0.465610 0.434978 -0.850943 0.467973 -0.844744 0.466297 -0.874947 0.462129 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2703 9.3759 9.3957 9.3891 8.8195 0.4782 0.4858 0.5618 0.5586 0.5735 8.8612 0.5661 8.8685 0.5221 0.5344 0.5650 8.8509 0.5320 8.8447 0.5337 8.8749 0.5379 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7297 -0.3759 -0.3957 -0.3891 -0.8195 0.5218 0.5142 0.4382 0.4414 0.4265 -0.8612 0.4339 -0.8685 0.4779 0.4656 0.4350 -0.8509 0.4680 -0.8447 0.4663 -0.8749 0.4621 3.6265 1.0335 1.0158 1.0270 1.8010 0.7493 0.7606 0.7901 0.7897 0.7994 1.6959 0.7931 1.6948 0.7974 0.8072 0.7935 1.7019 0.7910 1.7079 0.7921 1.6602 0.8109 3.6265 1.0335 1.0158 1.0270 1.8010 0.7493 0.7606 0.7901 0.7897 0.7994 1.6959 0.7931 1.6948 0.7974 0.8072 0.7935 1.7019 0.7910 1.7079 0.7921 1.6602 0.8109 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9912 0.8961 0.9109 0.7251 0.4938 0.5309 0.2477 0.2210 0.7899 0.7848 0.7983 0.7918 0.6451 0.6142 0.7887 0.1802 0.1613 0.7110 0.1595 0.7121 0.6504 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008011984 -781.620085375657 -10.95906 10.35533 -0.60373 -1.52585 1.57818 0.05233 0.36093 0.17277 0.53370 0.80750 2.05251 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8856,.1346,-.0377;1.2436,-.5869,-1.1581;1.0684,-.6096,1.1267;1.6097,1.3257,.0299;-.5868,.4576,-.1235;-1.2137,.2268,.6686;-.8759,1.2525,-.6893;1.6207,1.9538,-3.0638;.4294,-3.2267,-.4079;-2.3779,-3.4095,2.0922;-1.132,2.4502,-1.606;-1.3455,3.2593,-1.1359;-2.0676,-.1998,1.7674;-2.1891,-1.1847,1.6676;-.2563,2.6074,-2.0344;-1.5961,-.0735,2.5946;.3411,-3.293,.5464;.7942,-2.5044,.8729;1.4142,2.6534,-2.4393;1.7712,2.3383,-1.5973;-2.1637,-2.7876,1.3957;-1.2802,-3.0485,1.0481; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.8819617707 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 2.098e-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 0.009 sec Total time needed 0.021 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8856,.1346,-.0377;1.2436,-.5869,-1.1581;1.0684,-.6096,1.1267;1.6097,1.3257,.0299;-.5868,.4576,-.1235;-1.2137,.2268,.6686;-.8759,1.2525,-.6893;1.6207,1.9538,-3.0638;.4294,-3.2267,-.4079;-2.3779,-3.4095,2.0922;-1.132,2.4502,-1.606;-1.3455,3.2593,-1.1359;-2.0676,-.1998,1.7674;-2.1891,-1.1847,1.6676;-.2563,2.6074,-2.0344;-1.5961,-.0735,2.5946;.3411,-3.293,.5464;.7942,-2.5044,.8729;1.4142,2.6534,-2.4393;1.7712,2.3383,-1.5973;-2.1637,-2.7876,1.3957;-1.2802,-3.0485,1.0481; -781.68845765 668.88196177 -1450.57041942 -2416.68509926 966.11467983 -1558.70653321 777.01807556 2.00601065 46.000033035406 46.000033035406 92.000066070812 -49.234150774566 -4.186275727795 -53.420426502361 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8156 -681.7051 -681.4210 -531.2514 -530.9111 -530.9077 -530.8296 -530.6727 -530.4778 -192.3155 -35.7071 -34.4936 -34.2734 -31.6566 -31.0936 -30.8904 -30.7125 -30.5262 -30.2322 -17.9096 -17.8269 -16.8834 -16.8300 -16.6440 -16.5194 -16.3841 -15.9399 -15.2710 -15.0900 -13.7333 -13.4272 -13.2628 -12.9027 -12.7018 -12.5501 -12.4870 -12.0515 -12.0173 -11.7888 -11.5114 -11.1639 -10.8159 -10.6723 -10.4878 -10.4436 -10.2989 2.7361 3.0676 3.7605 4.0533 4.2920 5.8014 6.3258 6.5375 7.6218 7.8055 8.0185 8.5496 8.7444 9.1735 10.1348 10.4121 11.3456 13.1992 14.3060 15.0342 21.3231 22.4245 22.5472 22.8111 23.2278 23.5279 24.2845 24.6188 24.7788 25.1441 25.7874 26.3471 26.5397 26.6676 26.9845 27.8866 28.4207 28.8113 29.3443 30.3597 30.5431 30.9423 31.1451 31.2604 31.5717 32.0592 32.1892 32.5970 32.8666 33.1650 33.3542 33.4237 33.7418 34.3414 34.4797 34.9578 35.2391 35.3084 36.1733 36.6068 37.2661 37.3342 38.0447 39.9072 40.4884 41.3725 41.7550 45.1597 45.5576 45.6611 46.8118 47.3414 47.5828 47.6863 47.8660 47.9150 47.9888 48.2559 48.2679 48.4317 48.5320 48.6958 48.8805 48.9347 49.0053 49.2731 49.4305 50.0025 50.3229 51.5037 51.8155 52.5745 52.9992 53.1414 53.9290 55.5812 56.5543 59.7694 65.3366 66.3868 66.8701 67.3083 68.1970 68.4515 69.0496 69.7463 70.2822 72.9537 73.0540 74.0120 74.1895 75.8744 77.0732 80.4833 82.2348 88.3732 88.9272 88.9974 270.2683 687.7046 688.5175 691.8396 693.6746 695.0909 698.0768 890.7435 891.2976 899.4186 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729444 -0.375611 -0.395711 -0.389185 -0.819167 0.521704 0.514317 0.438106 0.441301 0.426456 -0.861167 0.433988 -0.868489 0.477900 0.465488 0.434973 -0.850893 0.467942 -0.844605 0.466116 -0.874991 0.462083 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2706 9.3756 9.3957 9.3892 8.8192 0.4783 0.4857 0.5619 0.5587 0.5735 8.8612 0.5660 8.8685 0.5221 0.5345 0.5650 8.8509 0.5321 8.8446 0.5339 8.8750 0.5379 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7294 -0.3756 -0.3957 -0.3892 -0.8192 0.5217 0.5143 0.4381 0.4413 0.4265 -0.8612 0.4340 -0.8685 0.4779 0.4655 0.4350 -0.8509 0.4679 -0.8446 0.4661 -0.8750 0.4621 3.6268 1.0339 1.0158 1.0268 1.8016 0.7495 0.7604 0.7901 0.7897 0.7994 1.6959 0.7930 1.6948 0.7974 0.8073 0.7935 1.7019 0.7911 1.7080 0.7923 1.6601 0.8110 3.6268 1.0339 1.0158 1.0268 1.8016 0.7495 0.7604 0.7901 0.7897 0.7994 1.6959 0.7930 1.6948 0.7974 0.8073 0.7935 1.7019 0.7911 1.7080 0.7923 1.6601 0.8110 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9917 0.8961 0.9108 0.7251 0.4943 0.5311 0.2474 0.2207 0.7900 0.7849 0.7983 0.7918 0.6453 0.6144 0.7887 0.1799 0.1612 0.7110 0.1595 0.7123 0.6506 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008011610 -781.620073838773 -10.94285 10.34169 -0.60116 -1.51139 1.56578 0.05439 0.38256 0.15277 0.53533 0.80681 2.05074 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8808,.1289,-.0454;1.2434,-.587,-1.1674;1.0655,-.6173,1.1175;1.5994,1.3232,.0287;-.5929,.4451,-.1342;-1.215,.2242,.6638;-.8794,1.2426,-.6981;1.6375,1.9728,-3.0549;.4234,-3.2339,-.4101;-2.3733,-3.4049,2.1041;-1.1311,2.4436,-1.6119;-1.3519,3.25,-1.1405;-2.0661,-.1946,1.7705;-2.1869,-1.1799,1.6758;-.2541,2.6077,-2.0342;-1.5906,-.0643,2.5949;.3381,-3.2989,.5445;.7932,-2.5104,.8684;1.4213,2.6689,-2.4293;1.7735,2.3512,-1.5865;-2.1617,-2.7841,1.4059;-1.2801,-3.0472,1.0553; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.8488620224 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 2.100e-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 0.021 sec Total time needed 0.031 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8808,.1289,-.0454;1.2434,-.587,-1.1674;1.0655,-.6173,1.1175;1.5994,1.3232,.0287;-.5929,.4451,-.1342;-1.215,.2242,.6638;-.8794,1.2426,-.6981;1.6375,1.9728,-3.0549;.4234,-3.2339,-.4101;-2.3733,-3.4049,2.1041;-1.1311,2.4436,-1.6119;-1.3519,3.25,-1.1405;-2.0661,-.1946,1.7705;-2.1869,-1.1799,1.6758;-.2541,2.6077,-2.0342;-1.5906,-.0643,2.5949;.3381,-3.2989,.5445;.7932,-2.5104,.8684;1.4213,2.6689,-2.4293;1.7735,2.3512,-1.5865;-2.1617,-2.7841,1.4059;-1.2801,-3.0472,1.0553; -781.68843293 668.84886202 -1450.53729495 -2416.61503505 966.07774009 -1558.70651107 777.01807814 2.00601061 46.000035149130 46.000035149130 92.000070298261 -49.234026978541 -4.186216470135 -53.420243448677 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8207 -681.7080 -681.4205 -531.2623 -530.9154 -530.9068 -530.8206 -530.6680 -530.4757 -192.3177 -35.7105 -34.4954 -34.2775 -31.6639 -31.0922 -30.8885 -30.7101 -30.5302 -30.2310 -17.9110 -17.8274 -16.8780 -16.8297 -16.6401 -16.5169 -16.3779 -15.9390 -15.2739 -15.0901 -13.7338 -13.4277 -13.2640 -12.9061 -12.7055 -12.5512 -12.4925 -12.0494 -12.0196 -11.7898 -11.5126 -11.1763 -10.8148 -10.6724 -10.4876 -10.4394 -10.2972 2.7357 3.0668 3.7583 4.0501 4.2936 5.8029 6.3323 6.5331 7.6124 7.8018 8.0128 8.5489 8.7361 9.1740 10.1304 10.4022 11.3357 13.2060 14.2758 15.0298 21.3327 22.4302 22.5487 22.8173 23.2230 23.5279 24.2859 24.6267 24.7789 25.1483 25.7863 26.3496 26.5424 26.6756 26.9861 27.8924 28.4247 28.8137 29.3368 30.3530 30.5224 30.9361 31.1481 31.2605 31.5755 32.0612 32.1806 32.6030 32.8772 33.1649 33.3558 33.4074 33.7401 34.3482 34.4730 34.9737 35.2359 35.3230 36.1508 36.6117 37.2578 37.3321 38.0362 39.9017 40.4422 41.3733 41.7429 45.1559 45.5524 45.6599 46.8075 47.3432 47.5814 47.6873 47.8640 47.9220 47.9868 48.2512 48.2725 48.4358 48.5331 48.7011 48.8798 48.9363 49.0005 49.2690 49.4192 50.0013 50.2912 51.5382 51.8054 52.5768 53.0166 53.1535 53.9578 55.5541 56.5299 59.7678 65.3654 66.3722 66.8820 67.3194 68.1786 68.4591 69.0530 69.7555 70.2672 72.9576 73.0704 73.9913 74.1761 75.8515 77.0212 80.4112 82.2449 88.3702 88.9166 89.0012 270.2671 687.7015 688.5128 691.8387 693.6618 695.0888 698.0666 890.7430 891.2857 899.4154 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728823 -0.374881 -0.395762 -0.389487 -0.818312 0.521372 0.514497 0.437873 0.441241 0.426371 -0.861090 0.434050 -0.868293 0.477754 0.465469 0.434845 -0.850834 0.467856 -0.844283 0.465722 -0.874945 0.462013 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2712 9.3749 9.3958 9.3895 8.8183 0.4786 0.4855 0.5621 0.5588 0.5736 8.8611 0.5659 8.8683 0.5222 0.5345 0.5652 8.8508 0.5321 8.8443 0.5343 8.8749 0.5380 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7288 -0.3749 -0.3958 -0.3895 -0.8183 0.5214 0.5145 0.4379 0.4412 0.4264 -0.8611 0.4341 -0.8683 0.4778 0.4655 0.4348 -0.8508 0.4679 -0.8443 0.4657 -0.8749 0.4620 3.6275 1.0348 1.0158 1.0264 1.8031 0.7499 0.7601 0.7903 0.7897 0.7995 1.6959 0.7930 1.6950 0.7975 0.8075 0.7936 1.7019 0.7911 1.7082 0.7925 1.6600 0.8111 3.6275 1.0348 1.0158 1.0264 1.8031 0.7499 0.7601 0.7903 0.7897 0.7995 1.6959 0.7930 1.6950 0.7975 0.8075 0.7936 1.7019 0.7911 1.7082 0.7925 1.6600 0.8111 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9930 0.8958 0.9105 0.7254 0.4952 0.5314 0.2470 0.2202 0.7902 0.7851 0.7984 0.7918 0.6457 0.6149 0.7888 0.1796 0.1609 0.7109 0.1594 0.7129 0.6508 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008010182 -781.620037002485 -10.90114 10.30842 -0.59273 -1.47006 1.53536 0.06529 0.44381 0.09888 0.54270 0.80629 2.04944 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8804,.1283,-.0463;1.2426,-.587,-1.1688;1.0642,-.6187,1.1163;1.6002,1.3217,.0288;-.593,.4458,-.1348;-1.2156,.2243,.6627;-.8793,1.243,-.6994;1.639,1.9757,-3.0535;.4219,-3.2362,-.4094;-2.372,-3.4041,2.1068;-1.131,2.4433,-1.6132;-1.3542,3.2494,-1.1424;-2.0653,-.1943,1.77;-2.1865,-1.1797,1.6752;-.2535,2.6086,-2.034;-1.589,-.0642,2.5938;.3379,-3.3,.5455;.793,-2.5109,.8677;1.422,2.6708,-2.4272;1.7727,2.3514,-1.5844;-2.1612,-2.784,1.4077;-1.2803,-3.0477,1.0559; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.8556455001 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 2.099e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.031 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8804,.1283,-.0463;1.2426,-.587,-1.1688;1.0642,-.6187,1.1163;1.6002,1.3217,.0288;-.593,.4458,-.1348;-1.2156,.2243,.6627;-.8793,1.243,-.6994;1.639,1.9757,-3.0535;.4219,-3.2362,-.4094;-2.372,-3.4041,2.1068;-1.131,2.4433,-1.6132;-1.3542,3.2494,-1.1424;-2.0653,-.1943,1.77;-2.1865,-1.1797,1.6752;-.2535,2.6086,-2.034;-1.589,-.0642,2.5938;.3379,-3.3,.5455;.793,-2.5109,.8677;1.422,2.6708,-2.4272;1.7727,2.3514,-1.5844;-2.1612,-2.784,1.4077;-1.2803,-3.0477,1.0559; -781.68845092 668.85564550 -1450.54409642 -2416.62908969 966.08499327 -1558.70825828 777.01980735 2.00600840 46.000034357927 46.000034357927 92.000068715853 -49.234161652127 -4.186247056095 -53.420408708223 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8192 -681.7075 -681.4230 -531.2603 -530.9151 -530.9087 -530.8276 -530.6686 -530.4752 -192.3173 -35.7105 -34.4948 -34.2781 -31.6636 -31.0939 -30.8893 -30.7110 -30.5311 -30.2305 -17.9123 -17.8276 -16.8788 -16.8325 -16.6415 -16.5168 -16.3788 -15.9389 -15.2740 -15.0901 -13.7352 -13.4290 -13.2639 -12.9066 -12.7059 -12.5509 -12.4932 -12.0502 -12.0200 -11.7897 -11.5126 -11.1761 -10.8148 -10.6730 -10.4902 -10.4400 -10.2966 2.7358 3.0666 3.7584 4.0498 4.2939 5.8046 6.3338 6.5343 7.6123 7.8018 8.0148 8.5507 8.7377 9.1739 10.1318 10.4041 11.3384 13.2066 14.2750 15.0293 21.3262 22.4297 22.5471 22.8148 23.2232 23.5278 24.2860 24.6239 24.7772 25.1468 25.7863 26.3483 26.5405 26.6736 26.9832 27.8926 28.4236 28.8109 29.3382 30.3539 30.5227 30.9384 31.1484 31.2591 31.5803 32.0614 32.1811 32.6034 32.8764 33.1653 33.3612 33.4067 33.7417 34.3436 34.4756 34.9772 35.2388 35.3212 36.1464 36.6116 37.2551 37.3360 38.0344 39.9018 40.4520 41.3764 41.7500 45.1547 45.5559 45.6620 46.8086 47.3418 47.5814 47.6865 47.8624 47.9206 47.9865 48.2509 48.2718 48.4345 48.5337 48.7000 48.8785 48.9380 49.0000 49.2714 49.4197 50.0007 50.2913 51.5380 51.8083 52.5779 53.0146 53.1516 53.9573 55.5434 56.5300 59.7708 65.3615 66.3779 66.8871 67.3210 68.1851 68.4554 69.0470 69.7521 70.2689 72.9622 73.0732 73.9938 74.1815 75.8586 77.0323 80.4244 82.2457 88.3690 88.9131 89.0084 270.2689 687.7033 688.5154 691.8422 693.6654 695.0889 698.0693 890.7415 891.2854 899.4125 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728897 -0.374912 -0.395798 -0.389387 -0.818417 0.521417 0.514507 0.437923 0.441162 0.426406 -0.861094 0.434069 -0.868427 0.477828 0.465490 0.434925 -0.850859 0.467925 -0.844495 0.465827 -0.874992 0.462003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2711 9.3749 9.3958 9.3894 8.8184 0.4786 0.4855 0.5621 0.5588 0.5736 8.8611 0.5659 8.8684 0.5222 0.5345 0.5651 8.8509 0.5321 8.8445 0.5342 8.8750 0.5380 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7289 -0.3749 -0.3958 -0.3894 -0.8184 0.5214 0.5145 0.4379 0.4412 0.4264 -0.8611 0.4341 -0.8684 0.4778 0.4655 0.4349 -0.8509 0.4679 -0.8445 0.4658 -0.8750 0.4620 3.6273 1.0348 1.0158 1.0265 1.8030 0.7498 0.7601 0.7903 0.7897 0.7994 1.6959 0.7929 1.6949 0.7974 0.8074 0.7936 1.7019 0.7911 1.7080 0.7925 1.6600 0.8111 3.6273 1.0348 1.0158 1.0265 1.8030 0.7498 0.7601 0.7903 0.7897 0.7994 1.6959 0.7929 1.6949 0.7974 0.8074 0.7936 1.7019 0.7911 1.7080 0.7925 1.6600 0.8111 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9930 0.8956 0.9105 0.7255 0.4951 0.5313 0.2471 0.2204 0.7902 0.7852 0.7984 0.7918 0.6456 0.6148 0.7887 0.1796 0.1610 0.7108 0.1594 0.7127 0.6507 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008010283 -781.620045101190 -10.89935 10.30475 -0.59460 -1.46360 1.52976 0.06616 0.44858 0.09240 0.54098 0.80659 2.05020 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8825,.1307,-.0436;1.2394,-.5886,-1.1657;1.0644,-.6156,1.1199;1.6093,1.32,.0271;-.5889,.4566,-.1282;-1.2148,.2269,.6649;-.8772,1.251,-.696;1.6301,1.9671,-3.0546;.4246,-3.2353,-.4065;-2.374,-3.4058,2.1027;-1.1322,2.4479,-1.6111;-1.3525,3.2558,-1.1423;-2.0653,-.1981,1.7659;-2.1862,-1.1836,1.669;-.2555,2.6092,-2.0355;-1.5907,-.0693,2.5909;.3394,-3.2982,.5483;.7929,-2.5079,.8703;1.4176,2.6638,-2.4291;1.771,2.3453,-1.587;-2.1615,-2.7866,1.4034;-1.2794,-3.0499,1.054; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.9250579042 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 2.097e-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 0.021 sec Total time needed 0.031 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8825,.1307,-.0436;1.2394,-.5886,-1.1657;1.0644,-.6156,1.1199;1.6093,1.32,.0271;-.5889,.4566,-.1282;-1.2148,.2269,.6649;-.8772,1.251,-.696;1.6301,1.9671,-3.0546;.4246,-3.2353,-.4065;-2.374,-3.4058,2.1027;-1.1322,2.4479,-1.6111;-1.3525,3.2558,-1.1423;-2.0653,-.1981,1.7659;-2.1862,-1.1836,1.669;-.2555,2.6092,-2.0355;-1.5907,-.0693,2.5909;.3394,-3.2982,.5483;.7929,-2.5079,.8703;1.4176,2.6638,-2.4291;1.771,2.3453,-1.587;-2.1615,-2.7866,1.4034;-1.2794,-3.0499,1.054; -781.68847500 668.92505790 -1450.61353290 -2416.77053973 966.15700683 -1558.70882148 777.02034648 2.00600773 46.000032247168 46.000032247168 92.000064494336 -49.234489646979 -4.186378980977 -53.420868627957 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8164 -681.7054 -681.4180 -531.2491 -530.9118 -530.9091 -530.8239 -530.6708 -530.4779 -192.3139 -35.7071 -34.4932 -34.2725 -31.6571 -31.0966 -30.8901 -30.7123 -30.5282 -30.2313 -17.9134 -17.8268 -16.8831 -16.8344 -16.6454 -16.5193 -16.3823 -15.9374 -15.2701 -15.0890 -13.7364 -13.4298 -13.2620 -12.9044 -12.7020 -12.5486 -12.4893 -12.0497 -12.0170 -11.7880 -11.5095 -11.1657 -10.8144 -10.6722 -10.4874 -10.4420 -10.2987 2.7381 3.0689 3.7613 4.0542 4.2932 5.8088 6.3361 6.5407 7.6202 7.8073 8.0223 8.5574 8.7453 9.1780 10.1366 10.4166 11.3553 13.2021 14.2923 15.0317 21.3043 22.4208 22.5428 22.8079 23.2267 23.5259 24.2829 24.6167 24.7754 25.1416 25.7869 26.3474 26.5393 26.6679 26.9808 27.8879 28.4243 28.8119 29.3446 30.3605 30.5383 30.9495 31.1469 31.2573 31.5862 32.0646 32.1899 32.6041 32.8687 33.1668 33.3681 33.4196 33.7470 34.3316 34.4890 34.9741 35.2479 35.3089 36.1600 36.6087 37.2605 37.3429 38.0422 39.9099 40.5110 41.3840 41.7726 45.1566 45.5672 45.6669 46.8117 47.3408 47.5809 47.6851 47.8643 47.9141 47.9884 48.2572 48.2688 48.4297 48.5337 48.6966 48.8800 48.9398 49.0034 49.2736 49.4305 50.0046 50.3214 51.5104 51.8213 52.5789 52.9948 53.1398 53.9315 55.5455 56.5476 59.7889 65.3375 66.3908 66.8872 67.3214 68.1957 68.4573 69.0480 69.7436 70.2877 72.9789 73.0742 74.0184 74.2042 75.8919 77.1004 80.5026 82.2454 88.3669 88.9188 89.0131 270.2785 687.7128 688.5311 691.8530 693.6762 695.1019 698.0848 890.7430 891.2867 899.4096 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729282 -0.375307 -0.396017 -0.389134 -0.819168 0.521785 0.514523 0.437973 0.441186 0.426471 -0.861264 0.434147 -0.868545 0.477985 0.465582 0.434980 -0.850946 0.468022 -0.844654 0.466052 -0.875063 0.462111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2707 9.3753 9.3960 9.3891 8.8192 0.4782 0.4855 0.5620 0.5588 0.5735 8.8613 0.5659 8.8685 0.5220 0.5344 0.5650 8.8509 0.5320 8.8447 0.5339 8.8751 0.5379 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7293 -0.3753 -0.3960 -0.3891 -0.8192 0.5218 0.5145 0.4380 0.4412 0.4265 -0.8613 0.4341 -0.8685 0.4780 0.4656 0.4350 -0.8509 0.4680 -0.8447 0.4661 -0.8751 0.4621 3.6268 1.0343 1.0155 1.0269 1.8016 0.7493 0.7601 0.7902 0.7897 0.7994 1.6958 0.7929 1.6948 0.7973 0.8073 0.7935 1.7019 0.7911 1.7080 0.7925 1.6600 0.8110 3.6268 1.0343 1.0155 1.0269 1.8016 0.7493 0.7601 0.7902 0.7897 0.7994 1.6958 0.7929 1.6948 0.7973 0.8073 0.7935 1.7019 0.7911 1.7080 0.7925 1.6600 0.8110 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9924 0.8952 0.9105 0.7259 0.4941 0.5305 0.2476 0.2209 0.7901 0.7851 0.7983 0.7917 0.6451 0.6142 0.7887 0.1800 0.1613 0.7106 0.1597 0.7121 0.6503 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008011731 -781.620046805177 -10.92005 10.31823 -0.60182 -1.47413 1.53670 0.06257 0.42755 0.10868 0.53623 0.80848 2.05499 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8825,.1307,-.0436;1.2394,-.5886,-1.1657;1.0644,-.6156,1.1199;1.6093,1.32,.0271;-.5889,.4566,-.1282;-1.2148,.2269,.6649;-.8772,1.251,-.696;1.6301,1.9671,-3.0546;.4246,-3.2353,-.4065;-2.374,-3.4058,2.1027;-1.1322,2.4479,-1.6111;-1.3525,3.2558,-1.1423;-2.0653,-.1981,1.7659;-2.1862,-1.1836,1.669;-.2555,2.6092,-2.0355;-1.5907,-.0693,2.5909;.3394,-3.2982,.5483;.7929,-2.5079,.8703;1.4176,2.6638,-2.4291;1.771,2.3453,-1.587;-2.1615,-2.7866,1.4034;-1.2794,-3.0499,1.054; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.9250579042 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 2.097e-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 0.008 sec Total time needed 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8825,.1307,-.0436;1.2394,-.5886,-1.1657;1.0644,-.6156,1.1199;1.6093,1.32,.0271;-.5889,.4566,-.1282;-1.2148,.2269,.6649;-.8772,1.251,-.696;1.6301,1.9671,-3.0546;.4246,-3.2353,-.4065;-2.374,-3.4058,2.1027;-1.1322,2.4479,-1.6111;-1.3525,3.2558,-1.1423;-2.0653,-.1981,1.7659;-2.1862,-1.1836,1.669;-.2555,2.6092,-2.0355;-1.5907,-.0693,2.5909;.3394,-3.2982,.5483;.7929,-2.5079,.8703;1.4176,2.6638,-2.4291;1.771,2.3453,-1.587;-2.1615,-2.7866,1.4034;-1.2794,-3.0499,1.054; -781.68848291 668.92505790 -1450.61354082 -2416.77099950 966.15745868 -1558.70931600 777.02083308 2.00600711 46.000032246747 46.000032246747 92.000064493495 -49.234504367923 -4.186379671096 -53.420884039019 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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88.9188 89.0133 270.2785 687.7120 688.5293 691.8524 693.6746 695.1016 698.0859 890.7427 891.2872 899.4095 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729276 -0.375319 -0.396014 -0.389129 -0.819141 0.521783 0.514519 0.437996 0.441189 0.426471 -0.861291 0.434160 -0.868559 0.477989 0.465596 0.434984 -0.850952 0.468025 -0.844707 0.466074 -0.875059 0.462109 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2707 9.3753 9.3960 9.3891 8.8191 0.4782 0.4855 0.5620 0.5588 0.5735 8.8613 0.5658 8.8686 0.5220 0.5344 0.5650 8.8510 0.5320 8.8447 0.5339 8.8751 0.5379 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7293 -0.3753 -0.3960 -0.3891 -0.8191 0.5218 0.5145 0.4380 0.4412 0.4265 -0.8613 0.4342 -0.8686 0.4780 0.4656 0.4350 -0.8510 0.4680 -0.8447 0.4661 -0.8751 0.4621 3.6268 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