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:1.3944,.5356,.1426;1.5998,-.321,1.2322;.3171,1.3838,.426;2.5058,1.2457,-.1907;1.0258,-.3635,-1.0373;.5205,-1.2136,-.8085;.5276,.0967,-1.8053;-1.6589,1.7358,-.39;-1.8322,-.7605,1.571;-.8179,.6047,2.9615;-.42,.7235,-2.8088;-.094,1.5447,-3.1842;-.3888,-2.4203,-.4734;-1.195,-2.0561,-.0477;-1.2104,.9529,-2.2599;.0258,-3.0002,.1683;-2.358,-1.0607,.7858;-3.1646,-1.4559,1.1231;-2.2846,1.2877,-.9673;-2.4837,.468,-.4897;-.7582,-.3365,2.7761;.1237,-.4376,2.3851; 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 693.0136841252 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 2.063e-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 0.011 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:1.3944,.5356,.1426;1.5998,-.321,1.2322;.3171,1.3838,.426;2.5058,1.2457,-.1907;1.0258,-.3635,-1.0373;.5205,-1.2136,-.8085;.5276,.0967,-1.8053;-1.6589,1.7358,-.39;-1.8322,-.7605,1.571;-.8179,.6047,2.9615;-.42,.7235,-2.8088;-.094,1.5447,-3.1842;-.3888,-2.4203,-.4734;-1.195,-2.0561,-.0477;-1.2104,.9529,-2.2599;.0258,-3.0002,.1683;-2.358,-1.0607,.7858;-3.1646,-1.4559,1.1231;-2.2846,1.2877,-.9673;-2.4837,.468,-.4897;-.7582,-.3365,2.7761;.1237,-.4376,2.3851; -781.69349676 693.01368413 -1474.70718088 -2464.59437327 989.88719239 -1558.68334394 776.98984718 2.00605368 45.999964521167 45.999964521167 91.999929042333 -49.227910403359 -4.186288153790 -53.414198557149 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 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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 -681.8194 -681.6740 -681.1836 -531.4086 -531.3051 -531.1227 -531.1135 -530.8771 -530.6171 -192.2602 -35.6451 -34.4237 -34.1755 -31.7860 -31.4486 -31.0793 -30.9337 -30.7300 -30.4341 -17.7640 -17.6250 -17.3699 -17.0187 -16.8420 -16.7867 -16.4445 -15.9369 -15.1874 -14.9979 -14.0120 -13.7386 -13.3166 -12.9680 -12.7134 -12.6321 -12.4339 -12.3803 -11.9639 -11.7638 -11.4216 -11.3499 -11.0784 -10.8809 -10.8041 -10.7106 -10.3428 2.1043 3.3483 3.5457 3.6852 4.6929 5.8801 6.4605 6.5389 7.2906 7.6283 8.1207 8.2405 8.5135 8.8762 9.4117 10.4438 11.0413 13.1218 14.0989 15.1539 21.4212 22.3068 22.4926 22.8427 23.2125 23.6314 23.8844 24.2885 24.6534 25.1921 25.5508 26.0002 26.7244 27.1087 27.6003 27.9474 28.4561 28.8688 29.5294 29.9065 29.9716 30.6521 30.7036 31.1852 31.4074 31.6608 32.2510 32.5413 32.7613 33.2198 33.3766 33.7399 34.0891 34.3198 34.7802 35.3026 35.7179 36.1206 36.5549 36.9560 37.2640 37.6167 37.9195 39.2500 40.6614 41.1339 41.4022 45.1585 45.5804 45.8770 46.8064 47.1836 47.3126 47.4853 47.5838 47.6839 47.7437 47.8405 47.8615 48.0171 48.2105 48.4878 48.5927 48.6722 48.8810 49.1399 49.4385 49.5371 50.9940 51.3635 51.9084 52.4108 53.0808 53.1959 54.2345 54.9079 56.4296 59.4377 65.6538 65.7585 66.7086 67.5971 68.1494 68.4205 69.0416 69.6941 69.8765 72.8291 72.8842 73.2297 73.6840 74.9341 75.3351 79.3475 81.7071 88.1291 89.1090 89.7484 270.1374 687.3428 688.8773 691.3142 694.0021 694.4563 697.7013 890.1876 891.7569 899.7015 -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 0.732833 -0.401147 -0.407035 -0.337462 -0.803803 0.512183 0.513445 0.439439 0.467366 0.438994 -0.863447 0.438028 -0.859151 0.464073 0.465366 0.437006 -0.881041 0.437848 -0.860891 0.448542 -0.853783 0.472636 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 4.2672 9.4011 9.4070 9.3375 8.8038 0.4878 0.4866 0.5606 0.5326 0.5610 8.8634 0.5620 8.8592 0.5359 0.5346 0.5630 8.8810 0.5622 8.8609 0.5515 8.8538 0.5274 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 0.7328 -0.4011 -0.4070 -0.3375 -0.8038 0.5122 0.5134 0.4394 0.4674 0.4390 -0.8634 0.4380 -0.8592 0.4641 0.4654 0.4370 -0.8810 0.4378 -0.8609 0.4485 -0.8538 0.4726 3.6163 1.0100 0.9977 1.0832 1.8336 0.7616 0.7604 0.8061 0.8063 0.7908 1.6975 0.7903 1.6978 0.8065 0.8085 0.7914 1.6852 0.7907 1.6893 0.8116 1.7032 0.7913 3.6163 1.0100 0.9977 1.0832 1.8336 0.7616 0.7604 0.8061 0.8063 0.7908 1.6975 0.7903 1.6978 0.8065 0.8085 0.7914 1.6852 0.7907 1.6893 0.8116 1.7032 0.7913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8751 0.9060 1.0521 0.7007 0.5479 0.5313 0.2071 0.2236 0.7610 0.6261 0.1754 0.7881 0.7882 0.6410 0.6596 0.7886 0.1438 0.1656 0.7881 0.7237 0.6960 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 18 19 20 21 -0.008778627 -781.622709514738 -16.00536 14.28279 -1.72257 -6.38470 5.79455 -0.59015 -2.26740 2.92506 0.65766 1.93599 4.92089 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:1.3949,.5356,.1438;1.6038,-.3212,1.2325;.3182,1.3836,.4305;2.5047,1.2466,-.1924;1.0252,-.3625,-1.0357;.5208,-1.2127,-.8066;.5283,.0966,-1.8047;-1.6614,1.7358,-.3884;-1.8323,-.7617,1.5724;-.815,.6033,2.9615;-.4186,.7232,-2.8095;-.0949,1.5451,-3.1846;-.3882,-2.4197,-.4729;-1.1939,-2.0556,-.0465;-1.2106,.9501,-2.2622;.0255,-3.003,.1676;-2.36,-1.0577,.7864;-3.1657,-1.4551,1.1231;-2.2857,1.2896,-.9695;-2.4869,.4685,-.4947;-.7574,-.3369,2.7757;.1235,-.4388,2.3828; 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 692.9038040792 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 2.062e-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:1.3949,.5356,.1438;1.6038,-.3212,1.2325;.3182,1.3836,.4305;2.5047,1.2466,-.1924;1.0252,-.3625,-1.0357;.5208,-1.2127,-.8066;.5283,.0966,-1.8047;-1.6614,1.7358,-.3884;-1.8323,-.7617,1.5724;-.815,.6033,2.9615;-.4186,.7232,-2.8095;-.0949,1.5451,-3.1846;-.3882,-2.4197,-.4729;-1.1939,-2.0556,-.0465;-1.2106,.9501,-2.2622;.0255,-3.003,.1676;-2.36,-1.0577,.7864;-3.1657,-1.4551,1.1231;-2.2857,1.2896,-.9695;-2.4869,.4685,-.4947;-.7574,-.3369,2.7757;.1235,-.4388,2.3828; -781.69343769 692.90380408 -1474.59724177 -2464.37763388 989.78039210 -1558.68377327 776.99033557 2.00605297 45.999967842223 45.999967842223 91.999935684446 -49.227989543099 -4.186237857167 -53.414227400266 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 -681.8178 -681.6686 -681.1785 -531.4093 -531.3015 -531.1235 -531.1187 -530.8751 -530.6192 -192.2550 -35.6420 -34.4203 -34.1714 -31.7901 -31.4461 -31.0820 -30.9339 -30.7306 -30.4321 -17.7676 -17.6319 -17.3668 -17.0181 -16.8432 -16.7878 -16.4376 -15.9365 -15.1850 -14.9950 -14.0090 -13.7381 -13.3149 -12.9672 -12.7117 -12.6323 -12.4309 -12.3770 -11.9624 -11.7625 -11.4208 -11.3474 -11.0754 -10.8810 -10.8082 -10.7115 -10.3407 2.1027 3.3506 3.5409 3.6875 4.6892 5.8780 6.4570 6.5410 7.2831 7.6268 8.1148 8.2390 8.5098 8.8778 9.4103 10.4462 11.0505 13.1241 14.1120 15.1626 21.4291 22.3066 22.4923 22.8433 23.2071 23.6268 23.8842 24.2916 24.6595 25.1962 25.5483 26.0099 26.7238 27.1110 27.5955 27.9400 28.4526 28.8751 29.5283 29.9064 29.9671 30.6530 30.7054 31.1783 31.4071 31.6609 32.2520 32.5432 32.7578 33.2194 33.3724 33.7190 34.0851 34.3126 34.7778 35.3067 35.7174 36.1274 36.5540 36.9497 37.2647 37.6176 37.9264 39.2529 40.6603 41.1323 41.4086 45.1612 45.5862 45.8856 46.8035 47.1802 47.3199 47.4845 47.5864 47.6846 47.7403 47.8381 47.8623 48.0183 48.2118 48.4798 48.5917 48.6698 48.8849 49.1476 49.4413 49.5405 50.9950 51.3730 51.9216 52.4212 53.0784 53.1968 54.2324 54.9146 56.4316 59.4583 65.6702 65.7238 66.7221 67.5678 68.1463 68.4040 69.0499 69.6955 69.8750 72.8198 72.8991 73.1974 73.6628 74.9232 75.3287 79.3644 81.7222 88.1368 89.1076 89.7623 270.1480 687.3461 688.8619 691.3048 693.9827 694.4488 697.6945 890.1916 891.7660 899.7087 -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 0.732462 -0.401103 -0.407138 -0.337409 -0.803507 0.512262 0.513602 0.439425 0.467318 0.439161 -0.863526 0.438146 -0.859025 0.463794 0.465320 0.437080 -0.881147 0.437691 -0.860727 0.448545 -0.853806 0.472581 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 4.2675 9.4011 9.4071 9.3374 8.8035 0.4877 0.4864 0.5606 0.5327 0.5608 8.8635 0.5619 8.8590 0.5362 0.5347 0.5629 8.8811 0.5623 8.8607 0.5515 8.8538 0.5274 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 0.7325 -0.4011 -0.4071 -0.3374 -0.8035 0.5123 0.5136 0.4394 0.4673 0.4392 -0.8635 0.4381 -0.8590 0.4638 0.4653 0.4371 -0.8811 0.4377 -0.8607 0.4485 -0.8538 0.4726 3.6169 1.0101 0.9975 1.0831 1.8339 0.7616 0.7603 0.8061 0.8063 0.7907 1.6974 0.7903 1.6978 0.8068 0.8086 0.7914 1.6849 0.7908 1.6894 0.8115 1.7033 0.7913 3.6169 1.0101 0.9975 1.0831 1.8339 0.7616 0.7603 0.8061 0.8063 0.7907 1.6974 0.7903 1.6978 0.8068 0.8086 0.7914 1.6849 0.7908 1.6894 0.8115 1.7033 0.7913 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8753 0.9061 1.0521 0.7010 0.5480 0.5314 0.2069 0.2234 0.7612 0.6261 0.1753 0.7880 0.7882 0.6413 0.6599 0.7886 0.1437 0.1654 0.7882 0.7240 0.6962 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 18 19 20 21 -0.008774927 -781.622713341348 -16.01526 14.29058 -1.72468 -6.39533 5.79296 -0.60238 -2.27777 2.93113 0.65336 1.94017 4.93151 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:1.3949,.5356,.1438;1.6038,-.3212,1.2325;.3182,1.3836,.4305;2.5047,1.2466,-.1924;1.0252,-.3625,-1.0357;.5208,-1.2127,-.8066;.5283,.0966,-1.8047;-1.6614,1.7358,-.3884;-1.8323,-.7617,1.5724;-.815,.6033,2.9615;-.4186,.7232,-2.8095;-.0949,1.5451,-3.1846;-.3882,-2.4197,-.4729;-1.1939,-2.0556,-.0465;-1.2106,.9501,-2.2622;.0255,-3.003,.1676;-2.36,-1.0577,.7864;-3.1657,-1.4551,1.1231;-2.2857,1.2896,-.9695;-2.4869,.4685,-.4947;-.7574,-.3369,2.7757;.1235,-.4388,2.3828; 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 692.9038040792 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 2.062e-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:1.3949,.5356,.1438;1.6038,-.3212,1.2325;.3182,1.3836,.4305;2.5047,1.2466,-.1924;1.0252,-.3625,-1.0357;.5208,-1.2127,-.8066;.5283,.0966,-1.8047;-1.6614,1.7358,-.3884;-1.8323,-.7617,1.5724;-.815,.6033,2.9615;-.4186,.7232,-2.8095;-.0949,1.5451,-3.1846;-.3882,-2.4197,-.4729;-1.1939,-2.0556,-.0465;-1.2106,.9501,-2.2622;.0255,-3.003,.1676;-2.36,-1.0577,.7864;-3.1657,-1.4551,1.1231;-2.2857,1.2896,-.9695;-2.4869,.4685,-.4947;-.7574,-.3369,2.7757;.1235,-.4388,2.3828; -781.69343716 692.90380408 -1474.59724124 -2464.37764629 989.78040505 -1558.68373318 776.99029603 2.00605302 45.999967843625 45.999967843625 91.999935687250 -49.227988760825 -4.186237872812 -53.414226633637 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 -681.8177 -681.6670 -681.1783 -531.4123 -531.2984 -531.1239 -531.1213 -530.8781 -530.6154 -192.2554 -35.6418 -34.4200 -34.1712 -31.7907 -31.4462 -31.0823 -30.9343 -30.7305 -30.4316 -17.7681 -17.6325 -17.3662 -17.0176 -16.8444 -16.7886 -16.4366 -15.9363 -15.1850 -14.9949 -14.0091 -13.7379 -13.3150 -12.9673 -12.7114 -12.6320 -12.4312 -12.3767 -11.9623 -11.7625 -11.4208 -11.3473 -11.0745 -10.8824 -10.8081 -10.7122 -10.3399 2.1028 3.3505 3.5409 3.6875 4.6896 5.8776 6.4572 6.5410 7.2831 7.6269 8.1149 8.2390 8.5098 8.8776 9.4100 10.4459 11.0502 13.1240 14.1119 15.1626 21.4291 22.3064 22.4920 22.8432 23.2070 23.6270 23.8841 24.2916 24.6596 25.1961 25.5483 26.0094 26.7239 27.1113 27.5952 27.9402 28.4524 28.8755 29.5282 29.9064 29.9671 30.6534 30.7057 31.1786 31.4067 31.6601 32.2518 32.5432 32.7583 33.2194 33.3724 33.7188 34.0851 34.3125 34.7781 35.3069 35.7175 36.1275 36.5540 36.9497 37.2646 37.6175 37.9266 39.2530 40.6604 41.1321 41.4082 45.1611 45.5861 45.8857 46.8030 47.1803 47.3204 47.4845 47.5867 47.6850 47.7401 47.8380 47.8618 48.0180 48.2116 48.4802 48.5915 48.6701 48.8849 49.1476 49.4407 49.5401 50.9947 51.3729 51.9215 52.4214 53.0782 53.1971 54.2326 54.9145 56.4315 59.4578 65.6701 65.7246 66.7210 67.5681 68.1463 68.4037 69.0502 69.6954 69.8749 72.8203 72.8985 73.1976 73.6625 74.9233 75.3283 79.3638 81.7217 88.1370 89.1076 89.7622 270.1478 687.3462 688.8620 691.3040 693.9827 694.4496 697.6923 890.1922 891.7664 899.7093 -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 0.732455 -0.401098 -0.407120 -0.337405 -0.803552 0.512270 0.513620 0.439405 0.467312 0.439193 -0.863569 0.438165 -0.858994 0.463778 0.465328 0.437068 -0.881101 0.437672 -0.860679 0.448523 -0.853879 0.472605 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 4.2675 9.4011 9.4071 9.3374 8.8036 0.4877 0.4864 0.5606 0.5327 0.5608 8.8636 0.5618 8.8590 0.5362 0.5347 0.5629 8.8811 0.5623 8.8607 0.5515 8.8539 0.5274 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 0.7325 -0.4011 -0.4071 -0.3374 -0.8036 0.5123 0.5136 0.4394 0.4673 0.4392 -0.8636 0.4382 -0.8590 0.4638 0.4653 0.4371 -0.8811 0.4377 -0.8607 0.4485 -0.8539 0.4726 3.6169 1.0101 0.9975 1.0831 1.8338 0.7615 0.7603 0.8061 0.8063 0.7907 1.6973 0.7902 1.6978 0.8068 0.8086 0.7914 1.6849 0.7908 1.6895 0.8115 1.7032 0.7913 3.6169 1.0101 0.9975 1.0831 1.8338 0.7615 0.7603 0.8061 0.8063 0.7907 1.6973 0.7902 1.6978 0.8068 0.8086 0.7914 1.6849 0.7908 1.6895 0.8115 1.7032 0.7913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8753 0.9061 1.0522 0.7010 0.5480 0.5314 0.2069 0.2234 0.7613 0.6262 0.1753 0.7880 0.7882 0.6413 0.6599 0.7886 0.1437 0.1654 0.7882 0.7240 0.6961 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 18 19 20 21 -0.008774927 -781.622712807270 -16.01526 14.29058 -1.72468 -6.39533 5.79317 -0.60216 -2.27777 2.93109 0.65332 1.94009 4.93132