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:.2963,.8703,-.3433;.2526,.5254,1.0274;-.8756,1.4887,-.7135;1.4166,1.6291,-.5878;.4145,-.3984,-1.1726;1.2025,-.9959,-.9478;-.4436,-.9616,-1.2947;3.4812,.8155,.5344;-3.1245,-.1848,.7195;-1.3667,.1243,1.9597;-1.6733,-1.7526,-1.4292;-1.9533,-1.8551,-2.3424;2.4197,-1.8367,-.4857;2.9202,-1.2341,.1108;-2.3959,-1.2366,-.9668;2.1714,-2.5984,.0435;-3.387,-.1948,-.2263;-3.0925,.6583,-.5582;3.456,.0623,1.1327;2.7059,.2487,1.7029;-2.2757,.0032,2.2637;-2.5006,.8168,2.7191; 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 675.8570037917 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 2.018e-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 0.008 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:.2963,.8703,-.3433;.2526,.5254,1.0274;-.8756,1.4887,-.7135;1.4166,1.6291,-.5878;.4145,-.3984,-1.1726;1.2025,-.9959,-.9478;-.4436,-.9616,-1.2947;3.4812,.8155,.5344;-3.1245,-.1848,.7195;-1.3667,.1243,1.9597;-1.6733,-1.7526,-1.4292;-1.9533,-1.8551,-2.3424;2.4197,-1.8367,-.4857;2.9202,-1.2341,.1108;-2.3959,-1.2366,-.9668;2.1714,-2.5984,.0435;-3.387,-.1948,-.2263;-3.0925,.6583,-.5582;3.456,.0623,1.1327;2.7059,.2487,1.7029;-2.2757,.0032,2.2637;-2.5006,.8168,2.7191; -781.68756382 675.85700379 -1457.54456761 -2430.41312387 972.86855626 -1558.70315413 777.01559031 2.00601272 45.999977152061 45.999977152061 91.999954304121 -49.230502137609 -4.184162385554 -53.414664523163 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 -681.9910 -681.6520 -681.5331 -531.4001 -531.1338 -530.9830 -530.8499 -530.7158 -530.4219 -192.3869 -35.7813 -34.5224 -34.4052 -31.7606 -31.2566 -30.9511 -30.7901 -30.6382 -30.1845 -17.8612 -17.7978 -16.9168 -16.7889 -16.7513 -16.6954 -16.2760 -16.0079 -15.4085 -15.1255 -13.7974 -13.4768 -13.1598 -13.0814 -12.7926 -12.7006 -12.4457 -12.2940 -12.0572 -11.8534 -11.5805 -11.4251 -10.9158 -10.7436 -10.6093 -10.4290 -10.1983 2.5419 3.0187 3.5781 3.9393 4.7021 5.2286 6.0419 6.6376 7.1397 7.7813 8.0797 8.2915 8.6621 9.0869 9.9367 10.4166 10.9865 12.8669 14.4457 14.9599 21.5742 22.0891 22.2214 22.9041 23.3837 23.9244 24.3136 24.8637 24.9378 25.1931 25.7649 26.1529 26.6405 26.8663 27.0715 27.6860 27.9084 28.3890 29.5866 29.6663 29.9964 30.6152 30.9137 31.0106 31.5529 31.7006 31.8830 32.1200 32.8923 33.1335 33.4863 33.5632 33.7867 34.2660 34.5830 34.8433 35.4001 35.8843 36.5843 36.9834 37.4644 37.7500 38.4434 39.4732 39.9409 41.3665 41.8534 45.0446 45.8004 45.9695 46.7617 47.1923 47.4300 47.6852 47.7941 47.8235 47.8713 48.0091 48.0696 48.1052 48.1795 48.3917 48.5027 48.5680 48.8309 48.9272 49.0458 49.4024 50.5315 51.3842 52.0561 52.3639 52.6863 53.3771 53.7979 56.2142 57.5338 59.4549 64.6091 66.5253 66.7983 67.6223 67.8924 68.1146 68.8733 69.5059 69.7682 72.1385 73.4310 73.8543 74.2570 75.2499 76.1795 80.0785 82.3671 88.3619 88.8380 89.5318 270.1517 687.1904 688.4566 691.3332 693.2644 695.2326 697.9928 890.2275 892.0876 899.8177 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 0.729493 -0.414820 -0.374030 -0.367877 -0.808770 0.511965 0.513212 0.452150 0.460927 0.458824 -0.876300 0.435018 -0.860504 0.465910 0.473983 0.433392 -0.868652 0.435957 -0.824675 0.446553 -0.849233 0.427477 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 4.2705 9.4148 9.3740 9.3679 8.8088 0.4880 0.4868 0.5479 0.5391 0.5412 8.8763 0.5650 8.8605 0.5341 0.5260 0.5666 8.8687 0.5640 8.8247 0.5534 8.8492 0.5725 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 0.7295 -0.4148 -0.3740 -0.3679 -0.8088 0.5120 0.5132 0.4521 0.4609 0.4588 -0.8763 0.4350 -0.8605 0.4659 0.4740 0.4334 -0.8687 0.4360 -0.8247 0.4466 -0.8492 0.4275 3.6226 0.9950 1.0363 1.0418 1.8230 0.7624 0.7595 0.7860 0.8099 0.8009 1.6799 0.7926 1.6949 0.8051 0.8018 0.7937 1.6890 0.8029 1.7283 0.7902 1.6848 0.7982 3.6226 0.9950 1.0363 1.0418 1.8230 0.7624 0.7595 0.7860 0.8099 0.8009 1.6799 0.7926 1.6949 0.8051 0.8018 0.7937 1.6890 0.8029 1.7283 0.7902 1.6848 0.7982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8542 0.9706 0.9870 0.7186 0.5443 0.5075 0.2113 0.2449 0.7669 0.6710 0.1404 0.7136 0.7902 0.6047 0.6522 0.7919 0.1518 0.1955 0.7751 0.7717 0.7992 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 18 14 16 16 17 18 19 20 21 -0.008162226 -781.620554629667 -3.18404 3.11411 -0.06993 -10.38122 9.94736 -0.43386 2.35280 -1.89817 0.45463 0.63231 1.60720 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:.3,.87,-.3445;.2626,.5251,1.0275;-.8737,1.4907,-.7081;1.4196,1.6283,-.5941;.4136,-.4012,-1.1677;1.2028,-.9987,-.9436;-.4457,-.963,-1.291;3.4755,.8143,.5317;-3.126,-.1873,.7176;-1.3637,.1293,1.9623;-1.6761,-1.7508,-1.4307;-1.9541,-1.8517,-2.3439;2.4215,-1.8364,-.486;2.9198,-1.2347,.1133;-2.3995,-1.2357,-.9687;2.1805,-2.6026,.0394;-3.3914,-.1943,-.2269;-3.0938,.6585,-.557;3.4551,.0655,1.1359;2.6996,.2519,1.7009;-2.2741,.0029,2.2608;-2.5041,.8136,2.7184; 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 675.7609616998 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 2.016e-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:.3,.87,-.3445;.2626,.5251,1.0275;-.8737,1.4907,-.7081;1.4196,1.6283,-.5941;.4136,-.4012,-1.1677;1.2028,-.9987,-.9436;-.4457,-.963,-1.291;3.4755,.8143,.5317;-3.126,-.1873,.7176;-1.3637,.1293,1.9623;-1.6761,-1.7508,-1.4307;-1.9541,-1.8517,-2.3439;2.4215,-1.8364,-.486;2.9198,-1.2347,.1133;-2.3995,-1.2357,-.9687;2.1805,-2.6026,.0394;-3.3914,-.1943,-.2269;-3.0938,.6585,-.557;3.4551,.0655,1.1359;2.6996,.2519,1.7009;-2.2741,.0029,2.2608;-2.5041,.8136,2.7184; -781.68762189 675.76096170 -1457.44858359 -2430.21948944 972.77090585 -1558.69881673 777.01119484 2.00601848 45.999976230546 45.999976230546 91.999952461091 -49.229989203611 -4.184086177812 -53.414075381422 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 -681.9768 -681.6520 -681.5395 -531.4011 -531.1218 -530.9963 -530.8585 -530.7206 -530.4237 -192.3880 -35.7725 -34.5110 -34.4054 -31.7641 -31.2482 -30.9561 -30.7948 -30.6456 -30.1914 -17.8707 -17.8027 -16.9173 -16.7716 -16.7562 -16.6874 -16.2741 -16.0075 -15.4053 -15.1217 -13.7999 -13.4738 -13.1547 -13.0828 -12.8016 -12.6980 -12.4474 -12.2978 -12.0574 -11.8560 -11.5807 -11.4180 -10.9129 -10.7501 -10.6164 -10.4320 -10.2024 2.5433 3.0180 3.5772 3.9402 4.6983 5.2350 6.0392 6.6301 7.1403 7.7651 8.0766 8.2879 8.6509 9.0827 9.9317 10.4214 11.0119 12.8541 14.4465 14.9522 21.5558 22.0835 22.2206 22.9140 23.3875 23.9232 24.3104 24.8674 24.9342 25.1845 25.7724 26.1618 26.6433 26.8681 27.0747 27.6818 27.9174 28.3963 29.5829 29.6598 29.9832 30.6056 30.9016 30.9948 31.5477 31.6972 31.8894 32.1111 32.8894 33.1367 33.4730 33.5564 33.7924 34.2634 34.5784 34.8410 35.4004 35.8847 36.5792 36.9763 37.4673 37.8114 38.4700 39.4876 39.9225 41.3662 41.8327 45.0629 45.7861 45.9700 46.7606 47.1864 47.4210 47.6755 47.7952 47.8245 47.8717 48.0029 48.0669 48.0998 48.1704 48.4053 48.4999 48.5657 48.8163 48.9152 49.0431 49.3958 50.5256 51.3850 52.0578 52.3497 52.6807 53.3641 53.7866 56.2078 57.5382 59.4944 64.6043 66.4913 66.7591 67.6352 67.8781 68.1197 68.8706 69.4944 69.7693 72.1112 73.3777 73.8091 74.2570 75.2512 76.1839 80.0903 82.4010 88.3503 88.8208 89.5089 270.1446 687.2034 688.4446 691.3147 693.2513 695.2217 697.9907 890.2078 892.0845 899.8166 -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 0.730150 -0.415800 -0.374597 -0.367882 -0.808571 0.512277 0.513555 0.451911 0.461010 0.458703 -0.876387 0.435226 -0.860440 0.465556 0.473939 0.433711 -0.868390 0.435817 -0.824580 0.446383 -0.849074 0.427484 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 4.2698 9.4158 9.3746 9.3679 8.8086 0.4877 0.4864 0.5481 0.5390 0.5413 8.8764 0.5648 8.8604 0.5344 0.5261 0.5663 8.8684 0.5642 8.8246 0.5536 8.8491 0.5725 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 0.7302 -0.4158 -0.3746 -0.3679 -0.8086 0.5123 0.5136 0.4519 0.4610 0.4587 -0.8764 0.4352 -0.8604 0.4656 0.4739 0.4337 -0.8684 0.4358 -0.8246 0.4464 -0.8491 0.4275 3.6218 0.9934 1.0358 1.0421 1.8232 0.7619 0.7591 0.7862 0.8097 0.8008 1.6799 0.7925 1.6950 0.8056 0.8019 0.7935 1.6894 0.8030 1.7286 0.7906 1.6848 0.7981 3.6218 0.9934 1.0358 1.0421 1.8232 0.7619 0.7591 0.7862 0.8097 0.8008 1.6799 0.7925 1.6950 0.8056 0.8019 0.7935 1.6894 0.8030 1.7286 0.7906 1.6848 0.7981 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8525 0.9700 0.9869 0.7203 0.5434 0.5068 0.2116 0.2450 0.7669 0.6713 0.1399 0.7142 0.7900 0.6048 0.6524 0.7917 0.1522 0.1957 0.7753 0.7714 0.7992 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 18 14 16 16 17 18 19 20 21 -0.008161430 -781.620621255197 -3.22236 3.14132 -0.08104 -10.38705 9.93942 -0.44763 2.35293 -1.90619 0.44674 0.63759 1.62061 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:.3094,.8676,-.3454;.2858,.5311,1.0315;-.8672,1.4915,-.6984;1.427,1.6238,-.6113;.4113,-.4089,-1.156;1.2016,-1.0078,-.933;-.4516,-.9655,-1.2837;3.4638,.8154,.5303;-3.1292,-.1901,.7145;-1.3586,.1371,1.9647;-1.6825,-1.7466,-1.4343;-1.9559,-1.8427,-2.3487;2.4257,-1.8354,-.4871;2.922,-1.2352,.1153;-2.4073,-1.2339,-.9728;2.2025,-2.6122,.0307;-3.3996,-.1931,-.228;-3.0991,.6603,-.5547;3.447,.0717,1.1413;2.6827,.2593,1.6961;-2.2698,.0005,2.2567;-2.5094,.8067,2.7177; 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 675.6490774138 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 2.010e-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:.3094,.8676,-.3454;.2858,.5311,1.0315;-.8672,1.4915,-.6984;1.427,1.6238,-.6113;.4113,-.4089,-1.156;1.2016,-1.0078,-.933;-.4516,-.9655,-1.2837;3.4638,.8154,.5303;-3.1292,-.1901,.7145;-1.3586,.1371,1.9647;-1.6825,-1.7466,-1.4343;-1.9559,-1.8427,-2.3487;2.4257,-1.8354,-.4871;2.922,-1.2352,.1153;-2.4073,-1.2339,-.9728;2.2025,-2.6122,.0307;-3.3996,-.1931,-.228;-3.0991,.6603,-.5547;3.447,.0717,1.1413;2.6827,.2593,1.6961;-2.2698,.0005,2.2567;-2.5094,.8067,2.7177; -781.68767185 675.64907741 -1457.33674927 -2430.00693755 972.67018829 -1558.69207584 777.00440399 2.00602734 45.999976120550 45.999976120550 91.999952241100 -49.229137224845 -4.183981701985 -53.413118926830 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 -681.9577 -681.6429 -681.5325 -531.4006 -531.1067 -531.0126 -530.8677 -530.7318 -530.4355 -192.3818 -35.7487 -34.4858 -34.3917 -31.7678 -31.2346 -30.9626 -30.8002 -30.6542 -30.2062 -17.8878 -17.8076 -16.9181 -16.7817 -16.7172 -16.6756 -16.2704 -16.0065 -15.3904 -15.1060 -13.8025 -13.4713 -13.1404 -13.0828 -12.8101 -12.6866 -12.4421 -12.3006 -12.0503 -11.8573 -11.5721 -11.4051 -10.9089 -10.7580 -10.6216 -10.4408 -10.2131 2.5504 3.0157 3.5732 3.9424 4.6859 5.2545 6.0322 6.6256 7.1466 7.7430 8.0694 8.2743 8.6439 9.0763 9.9292 10.4217 11.0710 12.8517 14.4544 14.9479 21.5168 22.0711 22.2245 22.9322 23.3965 23.9191 24.2979 24.8712 24.9353 25.1601 25.7897 26.1875 26.6440 26.8675 27.0852 27.6757 27.9287 28.3965 29.5951 29.6602 29.9690 30.5905 30.8707 30.9748 31.5354 31.6873 31.8987 32.1029 32.8724 33.1489 33.4572 33.5621 33.7926 34.2654 34.5740 34.8529 35.3875 35.8981 36.5777 36.9643 37.4862 37.9631 38.5080 39.4901 39.8857 41.3909 41.8215 45.0596 45.7682 45.9924 46.7524 47.1769 47.4087 47.6662 47.7943 47.8170 47.8879 47.9933 48.0683 48.1015 48.1581 48.4212 48.4932 48.5695 48.8010 48.8995 49.0393 49.3938 50.5273 51.3895 52.0648 52.3196 52.6800 53.3412 53.7737 56.1808 57.5623 59.5939 64.6163 66.4213 66.7024 67.6302 67.8476 68.1074 68.8450 69.4673 69.7805 72.0818 73.2766 73.7352 74.2238 75.2599 76.2208 80.1489 82.4785 88.3242 88.8167 89.4655 270.1350 687.2389 688.4172 691.2734 693.2207 695.1977 698.0037 890.1621 892.0908 899.8082 -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 0.731313 -0.418022 -0.375704 -0.368001 -0.808148 0.512904 0.514234 0.451627 0.460966 0.458543 -0.876145 0.435490 -0.860274 0.465393 0.473936 0.434136 -0.867847 0.435585 -0.825300 0.446464 -0.848691 0.427542 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 4.2687 9.4180 9.3757 9.3680 8.8081 0.4871 0.4858 0.5484 0.5390 0.5415 8.8761 0.5645 8.8603 0.5346 0.5261 0.5659 8.8678 0.5644 8.8253 0.5535 8.8487 0.5725 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 0.7313 -0.4180 -0.3757 -0.3680 -0.8081 0.5129 0.5142 0.4516 0.4610 0.4585 -0.8761 0.4355 -0.8603 0.4654 0.4739 0.4341 -0.8678 0.4356 -0.8253 0.4465 -0.8487 0.4275 3.6204 0.9904 1.0344 1.0423 1.8234 0.7610 0.7584 0.7866 0.8096 0.8006 1.6804 0.7922 1.6953 0.8058 0.8020 0.7932 1.6899 0.8030 1.7282 0.7914 1.6848 0.7981 3.6204 0.9904 1.0344 1.0423 1.8234 0.7610 0.7584 0.7866 0.8096 0.8006 1.6804 0.7922 1.6953 0.8058 0.8020 0.7932 1.6899 0.8030 1.7282 0.7914 1.6848 0.7981 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8488 0.9691 0.9865 0.7241 0.5415 0.5052 0.2124 0.2456 0.7668 0.6721 0.1391 0.7153 0.7898 0.6050 0.6524 0.7914 0.1525 0.1956 0.7759 0.7702 0.7991 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 18 14 16 16 17 18 19 20 21 -0.008160385 -781.620677006405 -3.31509 3.21192 -0.10317 -10.39216 9.91824 -0.47393 2.35246 -1.92088 0.43158 0.64923 1.65022 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:.3171,.8644,-.3444;.3054,.542,1.0378;-.8623,1.4867,-.692;1.4318,1.6197,-.6275;.4098,-.4178,-1.1429;1.2015,-1.0173,-.9227;-.4557,-.9704,-1.2758;3.4544,.82,.5312;-3.1307,-.1915,.7124;-1.3542,.1394,1.9646;-1.6884,-1.7422,-1.4383;-1.9566,-1.832,-2.3554;2.4306,-1.8356,-.4876;2.9214,-1.2338,.1177;-2.4142,-1.2302,-.978;2.2225,-2.6211,.0234;-3.406,-.1911,-.2287;-3.1064,.6634,-.5531;3.4373,.0778,1.144;2.6652,.2626,1.6888;-2.2654,-.001,2.2534;-2.5087,.8017,2.7184; 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 675.6759386082 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 2.005e-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:.3171,.8644,-.3444;.3054,.542,1.0378;-.8623,1.4867,-.692;1.4318,1.6197,-.6275;.4098,-.4178,-1.1429;1.2015,-1.0173,-.9227;-.4557,-.9704,-1.2758;3.4544,.82,.5312;-3.1307,-.1915,.7124;-1.3542,.1394,1.9646;-1.6884,-1.7422,-1.4383;-1.9566,-1.832,-2.3554;2.4306,-1.8356,-.4876;2.9214,-1.2338,.1177;-2.4142,-1.2302,-.978;2.2225,-2.6211,.0234;-3.406,-.1911,-.2287;-3.1064,.6634,-.5531;3.4373,.0778,1.144;2.6652,.2626,1.6888;-2.2654,-.001,2.2534;-2.5087,.8017,2.7184; -781.68770613 675.67593861 -1457.36364474 -2430.06781032 972.70416558 -1558.68735642 776.99965029 2.00603354 45.999973585798 45.999973585798 91.999947171597 -49.228738058232 -4.183990267318 -53.412728325550 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 -681.9451 -681.6290 -681.5245 -531.3947 -531.0882 -531.0223 -530.8829 -530.7402 -530.4401 -192.3772 -35.7320 -34.4695 -34.3782 -31.7676 -31.2285 -30.9659 -30.8055 -30.6586 -30.2139 -17.9005 -17.8119 -16.9210 -16.7913 -16.6971 -16.6759 -16.2690 -16.0070 -15.3780 -15.0951 -13.8015 -13.4690 -13.1272 -13.0827 -12.8138 -12.6739 -12.4362 -12.3000 -12.0432 -11.8559 -11.5640 -11.3950 -10.9045 -10.7633 -10.6240 -10.4492 -10.2194 2.5578 3.0161 3.5681 3.9469 4.6764 5.2756 6.0294 6.6300 7.1532 7.7368 8.0674 8.2598 8.6461 9.0747 9.9329 10.4219 11.1117 12.8640 14.4640 14.9513 21.4779 22.0620 22.2403 22.9469 23.4043 23.9209 24.2872 24.8681 24.9378 25.1371 25.8029 26.2048 26.6403 26.8647 27.0858 27.6727 27.9356 28.3826 29.6099 29.6664 29.9647 30.5858 30.8481 30.9711 31.5316 31.6797 31.9108 32.0988 32.8502 33.1589 33.4558 33.5728 33.7817 34.2730 34.5827 34.8730 35.3570 35.9199 36.5807 36.9553 37.5003 38.1044 38.5337 39.4848 39.8575 41.4243 41.8437 45.0381 45.7666 46.0183 46.7445 47.1729 47.3985 47.6628 47.7951 47.8080 47.9036 47.9910 48.0709 48.1007 48.1554 48.4302 48.4890 48.5732 48.7951 48.8985 49.0383 49.3919 50.5430 51.3960 52.0851 52.2886 52.6923 53.3224 53.7650 56.1541 57.5922 59.6610 64.6508 66.3719 66.6778 67.6013 67.8332 68.1089 68.8147 69.4366 69.7936 72.0859 73.2265 73.7131 74.1908 75.2695 76.2835 80.2113 82.5327 88.3101 88.8244 89.4404 270.1302 687.2800 688.3988 691.2485 693.2249 695.1832 698.0184 890.1332 892.1017 899.8046 -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 0.731935 -0.419489 -0.376014 -0.368343 -0.808191 0.513191 0.514787 0.451532 0.460956 0.458534 -0.876074 0.435705 -0.860294 0.465350 0.474034 0.434369 -0.867354 0.435432 -0.825965 0.446684 -0.848533 0.427747 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 4.2681 9.4195 9.3760 9.3683 8.8082 0.4868 0.4852 0.5485 0.5390 0.5415 8.8761 0.5643 8.8603 0.5346 0.5260 0.5656 8.8674 0.5646 8.8260 0.5533 8.8485 0.5723 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 0.7319 -0.4195 -0.3760 -0.3683 -0.8082 0.5132 0.5148 0.4515 0.4610 0.4585 -0.8761 0.4357 -0.8603 0.4654 0.4740 0.4344 -0.8674 0.4354 -0.8260 0.4467 -0.8485 0.4277 3.6196 0.9887 1.0338 1.0421 1.8229 0.7605 0.7577 0.7868 0.8095 0.8004 1.6806 0.7921 1.6952 0.8060 0.8020 0.7930 1.6904 0.8030 1.7280 0.7920 1.6848 0.7979 3.6196 0.9887 1.0338 1.0421 1.8229 0.7605 0.7577 0.7868 0.8095 0.8004 1.6806 0.7921 1.6952 0.8060 0.8020 0.7930 1.6904 0.8030 1.7280 0.7920 1.6848 0.7979 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8460 0.9690 0.9859 0.7265 0.5400 0.5038 0.2134 0.2461 0.7667 0.6726 0.1385 0.7162 0.7896 0.6049 0.6519 0.7912 0.1531 0.1956 0.7764 0.7687 0.7989 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 18 14 16 16 17 18 19 20 21 -0.008162145 -781.620680541747 -3.38703 3.26708 -0.11995 -10.39349 9.89989 -0.49360 2.34837 -1.92678 0.42159 0.66012 1.67790 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:.3172,.8632,-.3429;.307,.544,1.0398;-.8627,1.483,-.6915;1.4313,1.6185,-.6281;.4099,-.4204,-1.1393;1.2014,-1.0203,-.9206;-.4563,-.9716,-1.2747;3.4551,.8216,.5318;-3.1308,-.1893,.7124;-1.353,.1377,1.9636;-1.6892,-1.7413,-1.4395;-1.9567,-1.8278,-2.3573;2.4323,-1.8363,-.4872;2.9233,-1.2325,.116;-2.4144,-1.229,-.9784;2.2266,-2.6216,.0246;-3.4062,-.1905,-.2288;-3.1097,.6645,-.5544;3.4332,.0783,1.1431;2.6601,.2631,1.6856;-2.2642,-.001,2.2527;-2.5058,.8015,2.7187; 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 675.8382179146 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 2.003e-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 0.019 sec Total time needed 0.030 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:.3172,.8632,-.3429;.307,.544,1.0398;-.8627,1.483,-.6915;1.4313,1.6185,-.6281;.4099,-.4204,-1.1393;1.2014,-1.0203,-.9206;-.4563,-.9716,-1.2747;3.4551,.8216,.5318;-3.1308,-.1893,.7124;-1.353,.1377,1.9636;-1.6892,-1.7413,-1.4395;-1.9567,-1.8278,-2.3573;2.4323,-1.8363,-.4872;2.9233,-1.2325,.116;-2.4144,-1.229,-.9784;2.2266,-2.6216,.0246;-3.4062,-.1905,-.2288;-3.1097,.6645,-.5544;3.4332,.0783,1.1431;2.6601,.2631,1.6856;-2.2642,-.001,2.2527;-2.5058,.8015,2.7187; -781.68776033 675.83821791 -1457.52597825 -2430.39831875 972.87234050 -1558.69259673 777.00483640 2.00602689 45.999971134867 45.999971134867 91.999942269734 -49.229398295450 -4.184102480091 -53.413500775541 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 -681.9501 -681.6312 -681.5189 -531.3877 -531.0867 -531.0164 -530.8784 -530.7380 -530.4429 -192.3721 -35.7339 -34.4733 -34.3758 -31.7622 -31.2282 -30.9642 -30.8044 -30.6550 -30.2135 -17.8971 -17.8130 -16.9221 -16.7882 -16.7046 -16.6780 -16.2711 -16.0080 -15.3783 -15.0963 -13.7987 -13.4693 -13.1258 -13.0824 -12.8096 -12.6719 -12.4338 -12.2975 -12.0422 -11.8541 -11.5628 -11.3905 -10.9023 -10.7602 -10.6192 -10.4495 -10.2190 2.5638 3.0200 3.5702 3.9533 4.6758 5.2805 6.0359 6.6367 7.1551 7.7464 8.0704 8.2598 8.6495 9.0780 9.9414 10.4304 11.1156 12.8738 14.4726 14.9600 21.4757 22.0626 22.2448 22.9502 23.4067 23.9264 24.2844 24.8670 24.9419 25.1379 25.8028 26.2055 26.6409 26.8603 27.0811 27.6775 27.9338 28.3737 29.6197 29.6705 29.9725 30.5903 30.8474 30.9786 31.5402 31.6770 31.9155 32.1048 32.8476 33.1632 33.4614 33.5786 33.7766 34.2790 34.5905 34.8815 35.3554 35.9309 36.5858 36.9608 37.5004 38.1277 38.5275 39.4705 39.8561 41.4323 41.8625 45.0415 45.7743 46.0241 46.7468 47.1759 47.3989 47.6675 47.7979 47.8089 47.9016 47.9937 48.0749 48.1001 48.1606 48.4376 48.4912 48.5761 48.8038 48.9101 49.0403 49.3966 50.5506 51.3937 52.0906 52.2883 52.7026 53.3252 53.7676 56.1536 57.6152 59.6617 64.6640 66.3814 66.6884 67.6005 67.8430 68.1177 68.8133 69.4412 69.8005 72.1087 73.2385 73.7378 74.1912 75.2830 76.3104 80.2333 82.5399 88.3280 88.8290 89.4532 270.1438 687.2914 688.4019 691.2537 693.2310 695.1873 698.0270 890.1402 892.1083 899.8155 -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 0.731832 -0.419393 -0.375831 -0.368359 -0.808553 0.513124 0.514831 0.451578 0.461021 0.458653 -0.875887 0.435625 -0.860536 0.465555 0.474094 0.434364 -0.867421 0.435457 -0.826324 0.446997 -0.848589 0.427761 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 4.2682 9.4194 9.3758 9.3684 8.8086 0.4869 0.4852 0.5484 0.5390 0.5413 8.8759 0.5644 8.8605 0.5344 0.5259 0.5656 8.8674 0.5645 8.8263 0.5530 8.8486 0.5722 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 0.7318 -0.4194 -0.3758 -0.3684 -0.8086 0.5131 0.5148 0.4516 0.4610 0.4587 -0.8759 0.4356 -0.8605 0.4656 0.4741 0.4344 -0.8674 0.4355 -0.8263 0.4470 -0.8486 0.4278 3.6198 0.9889 1.0340 1.0420 1.8222 0.7606 0.7577 0.7868 0.8094 0.8003 1.6809 0.7922 1.6950 0.8058 0.8019 0.7930 1.6903 0.8029 1.7278 0.7919 1.6848 0.7979 3.6198 0.9889 1.0340 1.0420 1.8222 0.7606 0.7577 0.7868 0.8094 0.8003 1.6809 0.7922 1.6950 0.8058 0.8019 0.7930 1.6903 0.8029 1.7278 0.7919 1.6848 0.7979 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8457 0.9693 0.9860 0.7263 0.5399 0.5035 0.2135 0.2463 0.7668 0.6724 0.1385 0.7160 0.7896 0.6048 0.6516 0.7912 0.1532 0.1955 0.7765 0.7682 0.7989 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 18 14 16 16 17 18 19 20 21 -0.008165115 -781.620683968790 -3.38580 3.26791 -0.11789 -10.38122 9.89382 -0.48739 2.33848 -1.91858 0.41990 0.65404 1.66244 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:.316,.8586,-.3376;.3103,.5487,1.0465;-.8664,1.4696,-.6889;1.4267,1.6165,-.6288;.4107,-.4295,-1.1273;1.2028,-1.0295,-.9132;-.4566,-.9774,-1.2701;3.4591,.8256,.5311;-3.1287,-.1843,.7113;-1.3491,.1337,1.9601;-1.6928,-1.737,-1.4441;-1.9572,-1.8125,-2.3641;2.4402,-1.8381,-.4849;2.9273,-1.2292,.1171;-2.4164,-1.2233,-.9811;2.2419,-2.626,.0253;-3.4088,-.1884,-.2289;-3.1209,.6679,-.5584;3.4249,.0818,1.1412;2.6427,.2639,1.6708;-2.2606,.0005,2.2499;-2.4966,.8024,2.7196; 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 676.2465207656 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.999e-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:.316,.8586,-.3376;.3103,.5487,1.0465;-.8664,1.4696,-.6889;1.4267,1.6165,-.6288;.4107,-.4295,-1.1273;1.2028,-1.0295,-.9132;-.4566,-.9774,-1.2701;3.4591,.8256,.5311;-3.1287,-.1843,.7113;-1.3491,.1337,1.9601;-1.6928,-1.737,-1.4441;-1.9572,-1.8125,-2.3641;2.4402,-1.8381,-.4849;2.9273,-1.2292,.1171;-2.4164,-1.2233,-.9811;2.2419,-2.626,.0253;-3.4088,-.1884,-.2289;-3.1209,.6679,-.5584;3.4249,.0818,1.1412;2.6427,.2639,1.6708;-2.2606,.0005,2.2499;-2.4966,.8024,2.7196; -781.68793064 676.24652077 -1457.93445140 -2431.21606528 973.28161388 -1558.69564534 777.00771470 2.00602338 45.999960638711 45.999960638711 91.999921277421 -49.229991724742 -4.184344543330 -53.414336268072 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 -681.9625 -681.6346 -681.5142 -531.3751 -531.0814 -531.0034 -530.8785 -530.7329 -530.4400 -192.3705 -35.7453 -34.4883 -34.3765 -31.7520 -31.2257 -30.9589 -30.7986 -30.6458 -30.2085 -17.8937 -17.8227 -16.9200 -16.7825 -16.7214 -16.6816 -16.2756 -16.0123 -15.3856 -15.1054 -13.7925 -13.4697 -13.1253 -13.0840 -12.8038 -12.6684 -12.4334 -12.2929 -12.0444 -11.8517 -11.5655 -11.3817 -10.8973 -10.7562 -10.6119 -10.4475 -10.2151 2.5739 3.0282 3.5738 3.9626 4.6757 5.2867 6.0542 6.6484 7.1577 7.7665 8.0813 8.2504 8.6546 9.0847 9.9593 10.4497 11.1160 12.8945 14.4859 14.9777 21.4617 22.0633 22.2551 22.9601 23.4111 23.9410 24.2753 24.8570 24.9500 25.1307 25.7967 26.2001 26.6417 26.8510 27.0601 27.6922 27.9308 28.3485 29.6297 29.6768 29.9847 30.5992 30.8454 30.9942 31.5647 31.6705 31.9272 32.1144 32.8402 33.1712 33.4670 33.5883 33.7562 34.3004 34.6114 34.9076 35.3322 35.9602 36.5947 36.9702 37.4928 38.2027 38.5265 39.4385 39.8497 41.4522 41.9066 45.0439 45.7899 46.0346 46.7536 47.1830 47.3949 47.6750 47.8018 47.8098 47.9047 47.9993 48.0850 48.0951 48.1755 48.4554 48.4983 48.5818 48.8243 48.9408 49.0442 49.3991 50.5739 51.3835 52.1048 52.2819 52.7316 53.3298 53.7767 56.1446 57.6581 59.6498 64.6815 66.4154 66.7011 67.5889 67.8777 68.1517 68.8037 69.4405 69.8110 72.1275 73.2787 73.7882 74.1999 75.3131 76.3778 80.2677 82.5505 88.3706 88.8314 89.4767 270.1657 687.3180 688.4173 691.2779 693.2705 695.2052 698.0370 890.1561 892.1213 899.8401 -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 0.731522 -0.418913 -0.375242 -0.368307 -0.809568 0.512775 0.515088 0.451571 0.461207 0.459022 -0.875756 0.435549 -0.860995 0.465619 0.474213 0.434235 -0.867319 0.435388 -0.826809 0.447761 -0.848884 0.427848 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 4.2685 9.4189 9.3752 9.3683 8.8096 0.4872 0.4849 0.5484 0.5388 0.5410 8.8758 0.5645 8.8610 0.5344 0.5258 0.5658 8.8673 0.5646 8.8268 0.5522 8.8489 0.5722 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 0.7315 -0.4189 -0.3752 -0.3683 -0.8096 0.5128 0.5151 0.4516 0.4612 0.4590 -0.8758 0.4355 -0.8610 0.4656 0.4742 0.4342 -0.8673 0.4354 -0.8268 0.4478 -0.8489 0.4278 3.6201 0.9900 1.0346 1.0421 1.8204 0.7611 0.7573 0.7867 0.8093 0.8000 1.6812 0.7922 1.6943 0.8058 0.8018 0.7931 1.6904 0.8027 1.7279 0.7920 1.6847 0.7979 3.6201 0.9900 1.0346 1.0421 1.8204 0.7611 0.7573 0.7867 0.8093 0.8000 1.6812 0.7922 1.6943 0.8058 0.8018 0.7931 1.6904 0.8027 1.7279 0.7920 1.6847 0.7979 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8448 0.9702 0.9865 0.7255 0.5398 0.5027 0.2140 0.2468 0.7671 0.6720 0.1388 0.7154 0.7897 0.6044 0.6506 0.7913 0.1542 0.1957 0.7769 0.7663 0.7989 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 18 14 16 16 17 18 19 20 21 -0.008174599 -781.620667423302 -3.36642 3.25551 -0.11092 -10.34334 9.86868 -0.47465 2.29648 -1.88957 0.40691 0.63496 1.61393 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:.3151,.8575,-.3371;.31,.5455,1.0468;-.8683,1.4683,-.6871;1.4249,1.6169,-.6276;.411,-.4299,-1.1275;1.2036,-1.0292,-.9131;-.4563,-.9778,-1.2702;3.4623,.8239,.5306;-3.1297,-.1839,.7114;-1.3484,.1354,1.9601;-1.6934,-1.736,-1.4449;-1.9578,-1.8105,-2.3646;2.4412,-1.8386,-.4847;2.9294,-1.23,.1168;-2.417,-1.2227,-.9813;2.2441,-2.6265,.0263;-3.4101,-.1889,-.2285;-3.1227,.6675,-.5583;3.4257,.0814,1.1421;2.6424,.2671,1.6693;-2.2603,.0011,2.249;-2.4972,.8032,2.7181; 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 676.2303923252 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.999e-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:.3151,.8575,-.3371;.31,.5455,1.0468;-.8683,1.4683,-.6871;1.4249,1.6169,-.6276;.411,-.4299,-1.1275;1.2036,-1.0292,-.9131;-.4563,-.9778,-1.2702;3.4623,.8239,.5306;-3.1297,-.1839,.7114;-1.3484,.1354,1.9601;-1.6934,-1.736,-1.4449;-1.9578,-1.8105,-2.3646;2.4412,-1.8386,-.4847;2.9294,-1.23,.1168;-2.417,-1.2227,-.9813;2.2441,-2.6265,.0263;-3.4101,-.1889,-.2285;-3.1227,.6675,-.5583;3.4257,.0814,1.1421;2.6424,.2671,1.6693;-2.2603,.0011,2.249;-2.4972,.8032,2.7181; -781.68794238 676.23039233 -1457.91833470 -2431.18571244 973.26737774 -1558.69431502 777.00637264 2.00602514 45.999959637166 45.999959637166 91.999919274331 -49.229791938919 -4.184316475778 -53.414108414696 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 -681.9634 -681.6357 -681.5159 -531.3779 -531.0837 -531.0040 -530.8756 -530.7317 -530.4373 -192.3730 -35.7444 -34.4875 -34.3775 -31.7527 -31.2257 -30.9581 -30.7964 -30.6454 -30.2075 -17.8952 -17.8235 -16.9170 -16.7819 -16.7160 -16.6755 -16.2735 -16.0104 -15.3858 -15.1047 -13.7937 -13.4711 -13.1264 -13.0841 -12.8042 -12.6702 -12.4338 -12.2929 -12.0450 -11.8512 -11.5664 -11.3821 -10.8987 -10.7559 -10.6116 -10.4450 -10.2129 2.5741 3.0289 3.5761 3.9609 4.6781 5.2848 6.0571 6.6463 7.1573 7.7641 8.0808 8.2466 8.6529 9.0857 9.9594 10.4476 11.1158 12.8892 14.4810 14.9734 21.4589 22.0629 22.2496 22.9608 23.4117 23.9394 24.2773 24.8601 24.9501 25.1288 25.7950 26.2027 26.6460 26.8532 27.0615 27.6954 27.9320 28.3530 29.6272 29.6758 29.9858 30.5976 30.8459 30.9934 31.5677 31.6739 31.9286 32.1155 32.8444 33.1699 33.4658 33.5876 33.7580 34.3030 34.6110 34.9076 35.3317 35.9604 36.5937 36.9673 37.4919 38.1991 38.5217 39.4271 39.8512 41.4493 41.8963 45.0469 45.7803 46.0269 46.7539 47.1826 47.3944 47.6743 47.8006 47.8101 47.9041 47.9999 48.0854 48.0939 48.1751 48.4581 48.4980 48.5813 48.8194 48.9392 49.0435 49.3975 50.5711 51.3813 52.1009 52.2849 52.7303 53.3328 53.7785 56.1419 57.6515 59.6496 64.6782 66.4244 66.6890 67.5922 67.8851 68.1426 68.8069 69.4408 69.8092 72.1231 73.2770 73.7727 74.2113 75.3161 76.3697 80.2560 82.5510 88.3635 88.8241 89.4668 270.1571 687.3151 688.4213 691.2798 693.2616 695.2071 698.0326 890.1475 892.1183 899.8348 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 0.731810 -0.419094 -0.375518 -0.368230 -0.809467 0.512857 0.515212 0.451377 0.461220 0.459090 -0.875784 0.435536 -0.860973 0.465578 0.474231 0.434261 -0.867288 0.435303 -0.826805 0.447867 -0.848931 0.427747 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 4.2682 9.4191 9.3755 9.3682 8.8095 0.4871 0.4848 0.5486 0.5388 0.5409 8.8758 0.5645 8.8610 0.5344 0.5258 0.5657 8.8673 0.5647 8.8268 0.5521 8.8489 0.5723 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 0.7318 -0.4191 -0.3755 -0.3682 -0.8095 0.5129 0.5152 0.4514 0.4612 0.4591 -0.8758 0.4355 -0.8610 0.4656 0.4742 0.4343 -0.8673 0.4353 -0.8268 0.4479 -0.8489 0.4277 3.6197 0.9897 1.0343 1.0422 1.8206 0.7611 0.7572 0.7868 0.8093 0.8000 1.6811 0.7922 1.6943 0.8058 0.8018 0.7931 1.6904 0.8028 1.7278 0.7919 1.6846 0.7979 3.6197 0.9897 1.0343 1.0422 1.8206 0.7611 0.7572 0.7868 0.8093 0.8000 1.6811 0.7922 1.6943 0.8058 0.8018 0.7931 1.6904 0.8028 1.7278 0.7919 1.6846 0.7979 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8443 0.9699 0.9868 0.7257 0.5398 0.5027 0.2139 0.2467 0.7674 0.6719 0.1388 0.7152 0.7897 0.6044 0.6508 0.7913 0.1540 0.1957 0.7770 0.7662 0.7990 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 18 14 16 16 17 18 19 20 21 -0.008174170 -781.620670011319 -3.35473 3.24878 -0.10595 -10.33011 9.85988 -0.47023 2.28732 -1.88492 0.40241 0.62791 1.59602 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:.3151,.8575,-.3371;.31,.5455,1.0468;-.8683,1.4683,-.6871;1.4249,1.6169,-.6276;.411,-.4299,-1.1275;1.2036,-1.0292,-.9131;-.4563,-.9778,-1.2702;3.4623,.8239,.5306;-3.1297,-.1839,.7114;-1.3484,.1354,1.9601;-1.6934,-1.736,-1.4449;-1.9578,-1.8105,-2.3646;2.4412,-1.8386,-.4847;2.9294,-1.23,.1168;-2.417,-1.2227,-.9813;2.2441,-2.6265,.0263;-3.4101,-.1889,-.2285;-3.1227,.6675,-.5583;3.4257,.0814,1.1421;2.6424,.2671,1.6693;-2.2603,.0011,2.249;-2.4972,.8032,2.7181; 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 676.2303923252 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.999e-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 0.015 sec Total time needed 0.026 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:.3151,.8575,-.3371;.31,.5455,1.0468;-.8683,1.4683,-.6871;1.4249,1.6169,-.6276;.411,-.4299,-1.1275;1.2036,-1.0292,-.9131;-.4563,-.9778,-1.2702;3.4623,.8239,.5306;-3.1297,-.1839,.7114;-1.3484,.1354,1.9601;-1.6934,-1.736,-1.4449;-1.9578,-1.8105,-2.3646;2.4412,-1.8386,-.4847;2.9294,-1.23,.1168;-2.417,-1.2227,-.9813;2.2441,-2.6265,.0263;-3.4101,-.1889,-.2285;-3.1227,.6675,-.5583;3.4257,.0814,1.1421;2.6424,.2671,1.6693;-2.2603,.0011,2.249;-2.4972,.8032,2.7181; -781.68793972 676.23039233 -1457.91833204 -2431.18551683 973.26718479 -1558.69414393 777.00620421 2.00602535 45.999959637523 45.999959637523 91.999919275046 -49.229786936742 -4.184316230323 -53.414103167066 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 -681.9639 -681.6354 -681.5154 -531.3781 -531.0828 -531.0031 -530.8769 -530.7302 -530.4373 -192.3728 -35.7444 -34.4875 -34.3774 -31.7526 -31.2255 -30.9580 -30.7960 -30.6452 -30.2075 -17.8951 -17.8234 -16.9167 -16.7822 -16.7158 -16.6752 -16.2734 -16.0103 -15.3858 -15.1046 -13.7937 -13.4710 -13.1264 -13.0839 -12.8040 -12.6700 -12.4337 -12.2927 -12.0449 -11.8511 -11.5664 -11.3820 -10.8985 -10.7560 -10.6114 -10.4446 -10.2129 2.5742 3.0290 3.5761 3.9611 4.6780 5.2849 6.0573 6.6464 7.1573 7.7642 8.0809 8.2467 8.6530 9.0858 9.9595 10.4477 11.1158 12.8893 14.4811 14.9734 21.4591 22.0629 22.2497 22.9609 23.4118 23.9395 24.2773 24.8602 24.9502 25.1289 25.7953 26.2028 26.6461 26.8532 27.0616 27.6954 27.9322 28.3531 29.6273 29.6758 29.9860 30.5978 30.8459 30.9935 31.5680 31.6741 31.9288 32.1154 32.8444 33.1699 33.4658 33.5876 33.7581 34.3030 34.6110 34.9077 35.3317 35.9605 36.5937 36.9674 37.4919 38.1991 38.5217 39.4271 39.8513 41.4494 41.8964 45.0470 45.7803 46.0269 46.7541 47.1827 47.3945 47.6743 47.8008 47.8102 47.9044 48.0001 48.0857 48.0942 48.1752 48.4582 48.4982 48.5815 48.8194 48.9392 49.0436 49.3974 50.5714 51.3814 52.1011 52.2850 52.7304 53.3328 53.7787 56.1419 57.6516 59.6496 64.6784 66.4247 66.6891 67.5923 67.8853 68.1428 68.8069 69.4407 69.8092 72.1233 73.2774 73.7729 74.2114 75.3160 76.3698 80.2561 82.5511 88.3635 88.8242 89.4669 270.1572 687.3158 688.4217 691.2802 693.2622 695.2068 698.0324 890.1474 892.1186 899.8348 -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 0.731811 -0.419099 -0.375517 -0.368227 -0.809470 0.512857 0.515217 0.451370 0.461220 0.459084 -0.875803 0.435543 -0.860962 0.465572 0.474237 0.434257 -0.867288 0.435302 -0.826793 0.447862 -0.848912 0.427737 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 4.2682 9.4191 9.3755 9.3682 8.8095 0.4871 0.4848 0.5486 0.5388 0.5409 8.8758 0.5645 8.8610 0.5344 0.5258 0.5657 8.8673 0.5647 8.8268 0.5521 8.8489 0.5723 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 0.7318 -0.4191 -0.3755 -0.3682 -0.8095 0.5129 0.5152 0.4514 0.4612 0.4591 -0.8758 0.4355 -0.8610 0.4656 0.4742 0.4343 -0.8673 0.4353 -0.8268 0.4479 -0.8489 0.4277 3.6197 0.9897 1.0343 1.0422 1.8206 0.7611 0.7572 0.7868 0.8093 0.8000 1.6811 0.7922 1.6943 0.8058 0.8018 0.7931 1.6904 0.8028 1.7278 0.7919 1.6846 0.7979 3.6197 0.9897 1.0343 1.0422 1.8206 0.7611 0.7572 0.7868 0.8093 0.8000 1.6811 0.7922 1.6943 0.8058 0.8018 0.7931 1.6904 0.8028 1.7278 0.7919 1.6846 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8443 0.9699 0.9868 0.7257 0.5398 0.5027 0.2139 0.2467 0.7674 0.6719 0.1388 0.7152 0.7897 0.6044 0.6508 0.7913 0.1540 0.1957 0.7770 0.7662 0.7990 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 18 14 16 16 17 18 19 20 21 -0.008174170 -781.620667348570 -3.35473 3.24876 -0.10597 -10.33011 9.85982 -0.47029 2.28732 -1.88489 0.40243 0.62798 1.59619