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:.9199,.0021,-.1141;1.3693,-1.309,-.2292;1.9433,.9099,-.2372;-.0791,.2526,-1.0654;.3287,.1472,1.2765;-.4761,-.4671,1.4784;.107,1.101,1.5533;-.0529,2.694,-1.1873;.1168,-3.5673,-2.2119;-2.0968,-1.1273,-1.2446;-.2678,2.571,1.8241;-1.1866,2.7292,2.05;-1.6775,-1.3001,1.6898;-1.4949,-2.1135,2.1656;-.1035,3.0276,.9677;-2.0199,-1.5674,.7897;-.1376,-3.445,-1.2956;.5069,-2.824,-.9293;.2932,3.4329,-.6764;1.2445,3.2899,-.6957;-2.3312,-1.929,-.7689;-1.6337,-2.5714,-1.0233; 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 677.0564810238 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 2.050e-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:.9199,.0021,-.1141;1.3693,-1.309,-.2292;1.9433,.9099,-.2372;-.0791,.2526,-1.0654;.3287,.1472,1.2765;-.4761,-.4671,1.4784;.107,1.101,1.5533;-.0529,2.694,-1.1873;.1168,-3.5673,-2.2119;-2.0968,-1.1273,-1.2446;-.2678,2.571,1.8241;-1.1866,2.7292,2.05;-1.6775,-1.3001,1.6898;-1.4949,-2.1135,2.1656;-.1035,3.0276,.9677;-2.0199,-1.5674,.7897;-.1376,-3.445,-1.2956;.5069,-2.824,-.9293;.2932,3.4329,-.6764;1.2445,3.2899,-.6957;-2.3312,-1.929,-.7689;-1.6337,-2.5714,-1.0233; -781.68815481 677.05648102 -1458.74463583 -2432.77353467 974.02889883 -1558.70001858 777.01186378 2.00601830 45.999994599690 45.999994599690 91.999989199379 -49.230157184031 -4.184342504282 -53.414499688313 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8428 -681.8023 -681.5721 -531.4350 -531.1015 -530.9913 -530.8893 -530.7088 -530.4532 -192.4010 -35.7868 -34.5360 -34.4129 -31.7965 -31.2321 -30.9679 -30.7898 -30.6513 -30.2173 -17.8776 -17.8107 -16.9244 -16.8051 -16.7273 -16.7014 -16.2845 -16.0520 -15.3986 -15.1306 -13.8643 -13.4758 -13.1045 -13.0485 -12.7908 -12.7147 -12.5339 -12.2837 -12.1061 -11.8796 -11.6093 -11.4539 -10.8844 -10.7620 -10.6345 -10.4495 -10.2055 2.5479 2.9991 3.6768 3.9335 4.5358 5.3893 5.9047 6.6601 7.3720 7.7504 8.0485 8.2780 8.9158 8.9595 9.8912 10.2975 11.0023 13.1061 14.1498 14.9785 21.6418 22.0972 22.4769 22.9792 23.1949 23.4462 24.2256 24.7087 25.0437 25.5064 25.8089 26.3080 26.5269 26.8998 26.9760 27.5538 27.9948 28.3177 29.4310 29.8101 29.9819 30.3867 30.7753 31.3424 31.4028 31.8373 31.9228 32.0775 32.7180 33.0409 33.2129 33.6999 34.0769 34.3821 34.5544 34.8314 35.8894 36.1131 36.5554 36.6774 37.0236 37.9499 38.5034 39.2047 40.1824 41.1471 41.9715 45.0527 45.5695 46.0999 46.6697 47.3504 47.4819 47.6019 47.7479 47.8687 47.9109 47.9676 48.0657 48.1896 48.1928 48.3774 48.5137 48.5893 48.7362 48.8868 49.0433 49.3640 50.2369 51.6960 52.0368 52.5013 52.8889 53.5102 53.5416 56.2800 57.2821 59.5846 64.6619 66.6633 67.1581 67.5179 68.2097 68.2585 68.8051 69.1546 69.7613 72.1169 73.5298 73.8095 74.5652 74.9277 76.0757 79.8092 82.4178 88.3045 88.9529 89.3064 270.2148 687.2186 688.4115 691.4967 693.2243 695.1884 697.8954 890.5150 891.8153 899.8592 -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 0.725997 -0.380823 -0.367975 -0.408432 -0.803957 0.513091 0.514437 0.450520 0.429025 0.433630 -0.862029 0.434644 -0.877539 0.437422 0.465073 0.472820 -0.853871 0.463399 -0.826351 0.449341 -0.866180 0.457758 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 4.2740 9.3808 9.3680 9.4084 8.8040 0.4869 0.4856 0.5495 0.5710 0.5664 8.8620 0.5654 8.8775 0.5626 0.5349 0.5272 8.8539 0.5366 8.8264 0.5507 8.8662 0.5422 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 0.7260 -0.3808 -0.3680 -0.4084 -0.8040 0.5131 0.5144 0.4505 0.4290 0.4336 -0.8620 0.4346 -0.8775 0.4374 0.4651 0.4728 -0.8539 0.4634 -0.8264 0.4493 -0.8662 0.4578 3.6286 1.0364 1.0418 0.9938 1.8317 0.7593 0.7591 0.7903 0.7973 0.8032 1.6916 0.7930 1.6795 0.7908 0.8058 0.8034 1.6819 0.7967 1.7279 0.7868 1.6884 0.8137 3.6286 1.0364 1.0418 0.9938 1.8317 0.7593 0.7591 0.7903 0.7973 0.8032 1.6916 0.7930 1.6795 0.7908 0.8058 0.8034 1.6819 0.7967 1.7279 0.7868 1.6884 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9147 0.9882 0.9059 0.7218 0.5149 0.5413 0.2373 0.2118 0.7627 0.7981 0.7795 0.7908 0.6517 0.7884 0.6086 0.1528 0.1933 0.7082 0.1450 0.7718 0.6687 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008216594 -781.620809128912 -10.55632 9.86976 -0.68656 -0.62682 0.69973 0.07291 2.95705 -3.17893 -0.22189 0.72520 1.84331 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:.9199,.0019,-.114;1.3689,-1.3094,-.2287;1.9435,.9094,-.2374;-.0789,.2522,-1.0657;.3287,.1477,1.2765;-.476,-.4666,1.4792;.1069,1.1016,1.5528;-.052,2.693,-1.1872;.1163,-3.5644,-2.2127;-2.0987,-1.1269,-1.2432;-.2681,2.5717,1.8244;-1.1877,2.7286,2.0484;-1.6767,-1.3004,1.6903;-1.4942,-2.1147,2.1647;-.1033,3.0265,.9672;-2.0203,-1.5659,.7901;-.1373,-3.445,-1.2959;.5076,-2.8253,-.9283;.2932,3.4329,-.6772;1.2445,3.2899,-.6947;-2.3311,-1.9297,-.7681;-1.6331,-2.5706,-1.0245; 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 677.0401999102 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 2.051e-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:.9199,.0019,-.114;1.3689,-1.3094,-.2287;1.9435,.9094,-.2374;-.0789,.2522,-1.0657;.3287,.1477,1.2765;-.476,-.4666,1.4792;.1069,1.1016,1.5528;-.052,2.693,-1.1872;.1163,-3.5644,-2.2127;-2.0987,-1.1269,-1.2432;-.2681,2.5717,1.8244;-1.1877,2.7286,2.0484;-1.6767,-1.3004,1.6903;-1.4942,-2.1147,2.1647;-.1033,3.0265,.9672;-2.0203,-1.5659,.7901;-.1373,-3.445,-1.2959;.5076,-2.8253,-.9283;.2932,3.4329,-.6772;1.2445,3.2899,-.6947;-2.3311,-1.9297,-.7681;-1.6331,-2.5706,-1.0245; -781.68813921 677.04019991 -1458.72833912 -2432.73664933 974.00831022 -1558.69980009 777.01166089 2.00601854 45.999995196209 45.999995196209 91.999990392417 -49.230132202965 -4.184332975330 -53.414465178294 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 -681.8429 -681.8027 -681.5736 -531.4377 -531.1018 -530.9942 -530.8905 -530.7086 -530.4545 -192.4024 -35.7875 -34.5364 -34.4138 -31.7984 -31.2333 -30.9690 -30.7916 -30.6530 -30.2184 -17.8789 -17.8127 -16.9255 -16.8068 -16.7278 -16.7017 -16.2858 -16.0531 -15.3993 -15.1315 -13.8647 -13.4766 -13.1058 -13.0491 -12.7910 -12.7164 -12.5354 -12.2856 -12.1075 -11.8803 -11.6100 -11.4556 -10.8854 -10.7635 -10.6371 -10.4508 -10.2057 2.5461 2.9982 3.6770 3.9330 4.5335 5.3884 5.9045 6.6576 7.3722 7.7490 8.0473 8.2757 8.9142 8.9575 9.8878 10.2950 11.0021 13.1043 14.1455 14.9785 21.6388 22.0947 22.4756 22.9795 23.1924 23.4440 24.2246 24.7079 25.0448 25.5056 25.8081 26.3072 26.5246 26.9034 26.9752 27.5550 27.9922 28.3181 29.4269 29.8087 29.9794 30.3846 30.7759 31.3408 31.4004 31.8381 31.9202 32.0766 32.7130 33.0416 33.2113 33.6982 34.0754 34.3821 34.5554 34.8320 35.8861 36.1110 36.5541 36.6786 37.0235 37.9498 38.5003 39.2005 40.1832 41.1495 41.9707 45.0491 45.5716 46.1013 46.6686 47.3470 47.4812 47.6006 47.7457 47.8687 47.9085 47.9658 48.0642 48.1894 48.1921 48.3761 48.5136 48.5861 48.7306 48.8868 49.0411 49.3616 50.2269 51.6932 52.0367 52.5007 52.8849 53.5076 53.5421 56.2799 57.2826 59.5856 64.6631 66.6595 67.1576 67.5154 68.2061 68.2557 68.7928 69.1527 69.7586 72.1174 73.5271 73.8098 74.5643 74.9264 76.0740 79.8043 82.4171 88.2988 88.9508 89.3048 270.2129 687.2176 688.4073 691.4977 693.2308 695.1860 697.8921 890.5140 891.8131 899.8557 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 0.725925 -0.380835 -0.367982 -0.408475 -0.803936 0.513140 0.514336 0.450526 0.429007 0.433570 -0.861884 0.434643 -0.877611 0.437506 0.464943 0.472856 -0.853723 0.463399 -0.826311 0.449319 -0.866172 0.457759 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 4.2741 9.3808 9.3680 9.4085 8.8039 0.4869 0.4857 0.5495 0.5710 0.5664 8.8619 0.5654 8.8776 0.5625 0.5351 0.5271 8.8537 0.5366 8.8263 0.5507 8.8662 0.5422 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 0.7259 -0.3808 -0.3680 -0.4085 -0.8039 0.5131 0.5143 0.4505 0.4290 0.4336 -0.8619 0.4346 -0.8776 0.4375 0.4649 0.4729 -0.8537 0.4634 -0.8263 0.4493 -0.8662 0.4578 3.6287 1.0364 1.0417 0.9937 1.8317 0.7592 0.7592 0.7903 0.7973 0.8032 1.6918 0.7930 1.6795 0.7908 0.8060 0.8034 1.6821 0.7967 1.7280 0.7868 1.6884 0.8137 3.6287 1.0364 1.0417 0.9937 1.8317 0.7592 0.7592 0.7903 0.7973 0.8032 1.6918 0.7930 1.6795 0.7908 0.8060 0.8034 1.6821 0.7967 1.7280 0.7868 1.6884 0.8137 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9147 0.9882 0.9059 0.7219 0.5148 0.5412 0.2373 0.2120 0.7627 0.7981 0.7796 0.7908 0.6517 0.7883 0.6086 0.1530 0.1933 0.7083 0.1451 0.7718 0.6686 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008216810 -781.620802045843 -10.55755 9.86916 -0.68839 -0.62298 0.69619 0.07321 2.95549 -3.17844 -0.22294 0.72729 1.84862 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:.9199,.0017,-.1138;1.3688,-1.3097,-.2282;1.9437,.909,-.2371;-.0786,.252,-1.0657;.3285,.1478,1.2766;-.4758,-.4669,1.4795;.1065,1.1017,1.5527;-.0507,2.6919,-1.1879;.1159,-3.561,-2.2141;-2.0994,-1.1263,-1.2427;-.269,2.5719,1.8242;-1.1891,2.7281,2.0465;-1.6762,-1.3007,1.6907;-1.4936,-2.1144,2.1658;-.1034,3.0267,.9671;-2.0192,-1.5675,.7906;-.1376,-3.4444,-1.2969;.5076,-2.8262,-.9274;.2934,3.432,-.6775;1.2449,3.29,-.6945;-2.3314,-1.9292,-.7677;-1.633,-2.5699,-1.0237; 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 677.0558791908 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 2.051e-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 0.010 sec Total time needed 0.020 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:.9199,.0017,-.1138;1.3688,-1.3097,-.2282;1.9437,.909,-.2371;-.0786,.252,-1.0657;.3285,.1478,1.2766;-.4758,-.4669,1.4795;.1065,1.1017,1.5527;-.0507,2.6919,-1.1879;.1159,-3.561,-2.2141;-2.0994,-1.1263,-1.2427;-.269,2.5719,1.8242;-1.1891,2.7281,2.0465;-1.6762,-1.3007,1.6907;-1.4936,-2.1144,2.1658;-.1034,3.0267,.9671;-2.0192,-1.5675,.7906;-.1376,-3.4444,-1.2969;.5076,-2.8262,-.9274;.2934,3.432,-.6775;1.2449,3.29,-.6945;-2.3314,-1.9292,-.7677;-1.633,-2.5699,-1.0237; -781.68813904 677.05587919 -1458.74401823 -2432.76737196 974.02335373 -1558.69969518 777.01155614 2.00601868 45.999995373684 45.999995373684 91.999990747368 -49.230117751981 -4.184333932345 -53.414451684326 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8434 -681.8023 -681.5733 -531.4384 -531.1012 -530.9929 -530.8929 -530.7114 -530.4539 -192.4029 -35.7876 -34.5368 -34.4136 -31.7990 -31.2332 -30.9700 -30.7922 -30.6537 -30.2188 -17.8796 -17.8133 -16.9246 -16.8073 -16.7274 -16.7023 -16.2865 -16.0538 -15.3997 -15.1317 -13.8649 -13.4772 -13.1064 -13.0491 -12.7915 -12.7168 -12.5358 -12.2860 -12.1079 -11.8810 -11.6103 -11.4557 -10.8855 -10.7644 -10.6361 -10.4517 -10.2069 2.5460 2.9980 3.6759 3.9335 4.5334 5.3890 5.9032 6.6571 7.3707 7.7493 8.0472 8.2750 8.9141 8.9559 9.8867 10.2945 11.0022 13.1035 14.1438 14.9784 21.6378 22.0954 22.4751 22.9805 23.1938 23.4395 24.2237 24.7088 25.0447 25.5034 25.8081 26.3071 26.5249 26.9047 26.9768 27.5557 27.9900 28.3205 29.4276 29.8095 29.9798 30.3839 30.7763 31.3389 31.4014 31.8343 31.9184 32.0755 32.7105 33.0426 33.2121 33.6988 34.0734 34.3821 34.5539 34.8312 35.8891 36.1104 36.5543 36.6777 37.0228 37.9501 38.4990 39.1998 40.1833 41.1495 41.9722 45.0494 45.5709 46.1010 46.6685 47.3459 47.4808 47.6006 47.7450 47.8669 47.9072 47.9651 48.0645 48.1877 48.1911 48.3765 48.5123 48.5868 48.7290 48.8864 49.0414 49.3604 50.2223 51.6929 52.0372 52.4995 52.8836 53.5071 53.5406 56.2811 57.2844 59.5861 64.6645 66.6563 67.1533 67.5144 68.2027 68.2525 68.8021 69.1513 69.7580 72.1189 73.5254 73.8113 74.5644 74.9230 76.0718 79.8047 82.4171 88.2984 88.9489 89.3044 270.2130 687.2186 688.4037 691.4962 693.2302 695.1898 697.8917 890.5136 891.8134 899.8560 -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 0.725897 -0.380848 -0.367990 -0.408482 -0.803941 0.513138 0.514319 0.450555 0.429051 0.433577 -0.861840 0.434628 -0.877589 0.437484 0.464927 0.472848 -0.853684 0.463367 -0.826326 0.449289 -0.866142 0.457761 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 4.2741 9.3808 9.3680 9.4085 8.8039 0.4869 0.4857 0.5494 0.5709 0.5664 8.8618 0.5654 8.8776 0.5625 0.5351 0.5272 8.8537 0.5366 8.8263 0.5507 8.8661 0.5422 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 0.7259 -0.3808 -0.3680 -0.4085 -0.8039 0.5131 0.5143 0.4506 0.4291 0.4336 -0.8618 0.4346 -0.8776 0.4375 0.4649 0.4728 -0.8537 0.4634 -0.8263 0.4493 -0.8661 0.4578 3.6287 1.0364 1.0417 0.9937 1.8317 0.7592 0.7592 0.7903 0.7972 0.8032 1.6919 0.7930 1.6795 0.7908 0.8060 0.8034 1.6822 0.7968 1.7280 0.7868 1.6884 0.8137 3.6287 1.0364 1.0417 0.9937 1.8317 0.7592 0.7592 0.7903 0.7972 0.8032 1.6919 0.7930 1.6795 0.7908 0.8060 0.8034 1.6822 0.7968 1.7280 0.7868 1.6884 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9148 0.9882 0.9058 0.7219 0.5148 0.5412 0.2373 0.2120 0.7626 0.7981 0.7796 0.7908 0.6518 0.7883 0.6086 0.1529 0.1934 0.7083 0.1451 0.7718 0.6686 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008217305 -781.620801433803 -10.55697 9.87010 -0.68687 -0.62080 0.69418 0.07339 2.95446 -3.17679 -0.22232 0.72568 1.84452 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:.9202,.0018,-.1134;1.3693,-1.3095,-.2278;1.9438,.9093,-.2365;-.0784,.2521,-1.0654;.3285,.1477,1.2768;-.4756,-.4675,1.4795;.106,1.1014,1.553;-.0506,2.6918,-1.1881;.1155,-3.5626,-2.2139;-2.099,-1.1261,-1.2429;-.2696,2.5717,1.8234;-1.1894,2.7283,2.0471;-1.6759,-1.301,1.691;-1.4931,-2.1151,2.1657;-.105,3.0271,.9664;-2.0191,-1.5675,.791;-.1378,-3.4436,-1.297;.5074,-2.8241,-.9295;.2943,3.4315,-.6775;1.2457,3.2889,-.6951;-2.3315,-1.9285,-.7673;-1.6333,-2.5698,-1.0228; 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 677.0900730228 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 2.050e-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:.9202,.0018,-.1134;1.3693,-1.3095,-.2278;1.9438,.9093,-.2365;-.0784,.2521,-1.0654;.3285,.1477,1.2768;-.4756,-.4675,1.4795;.106,1.1014,1.553;-.0506,2.6918,-1.1881;.1155,-3.5626,-2.2139;-2.099,-1.1261,-1.2429;-.2696,2.5717,1.8234;-1.1894,2.7283,2.0471;-1.6759,-1.301,1.691;-1.4931,-2.1151,2.1657;-.105,3.0271,.9664;-2.0191,-1.5675,.791;-.1378,-3.4436,-1.297;.5074,-2.8241,-.9295;.2943,3.4315,-.6775;1.2457,3.2889,-.6951;-2.3315,-1.9285,-.7673;-1.6333,-2.5698,-1.0228; -781.68815907 677.09007302 -1458.77823210 -2432.83880664 974.06057454 -1558.70023808 777.01207901 2.00601803 45.999994628084 45.999994628084 91.999989256167 -49.230164197773 -4.184350581531 -53.414514779304 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-12.1065 -11.8800 -11.6093 -11.4536 -10.8834 -10.7630 -10.6342 -10.4505 -10.2071 2.5478 2.9992 3.6765 3.9339 4.5341 5.3909 5.9045 6.6595 7.3721 7.7506 8.0496 8.2769 8.9153 8.9587 9.8900 10.2964 11.0044 13.1060 14.1485 14.9792 21.6404 22.0950 22.4765 22.9813 23.1939 23.4422 24.2245 24.7096 25.0454 25.5041 25.8097 26.3096 26.5252 26.9032 26.9777 27.5556 27.9924 28.3214 29.4311 29.8096 29.9815 30.3875 30.7754 31.3407 31.4023 31.8361 31.9200 32.0786 32.7145 33.0410 33.2124 33.6993 34.0758 34.3830 34.5551 34.8320 35.8886 36.1136 36.5566 36.6792 37.0254 37.9544 38.4999 39.2023 40.1841 41.1485 41.9735 45.0523 45.5700 46.1025 46.6702 47.3478 47.4819 47.6027 47.7463 47.8680 47.9089 47.9679 48.0652 48.1884 48.1925 48.3771 48.5129 48.5882 48.7336 48.8869 49.0420 49.3631 50.2306 51.6950 52.0389 52.5009 52.8862 53.5095 53.5410 56.2814 57.2857 59.5880 64.6651 66.6615 67.1580 67.5177 68.2095 68.2590 68.8030 69.1527 69.7610 72.1175 73.5283 73.8099 74.5661 74.9265 76.0759 79.8111 82.4201 88.3022 88.9519 89.3069 270.2153 687.2206 688.4091 691.4987 693.2268 695.1898 697.8948 890.5144 891.8159 899.8586 -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 0.725916 -0.380831 -0.367979 -0.408501 -0.803931 0.513139 0.514335 0.450535 0.429019 0.433605 -0.861864 0.434590 -0.877559 0.437474 0.464979 0.472826 -0.853716 0.463406 -0.826357 0.449315 -0.866167 0.457765 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 4.2741 9.3808 9.3680 9.4085 8.8039 0.4869 0.4857 0.5495 0.5710 0.5664 8.8619 0.5654 8.8776 0.5625 0.5350 0.5272 8.8537 0.5366 8.8264 0.5507 8.8662 0.5422 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 0.7259 -0.3808 -0.3680 -0.4085 -0.8039 0.5131 0.5143 0.4505 0.4290 0.4336 -0.8619 0.4346 -0.8776 0.4375 0.4650 0.4728 -0.8537 0.4634 -0.8264 0.4493 -0.8662 0.4578 3.6287 1.0364 1.0417 0.9937 1.8317 0.7592 0.7592 0.7903 0.7973 0.8032 1.6918 0.7930 1.6795 0.7908 0.8059 0.8034 1.6822 0.7967 1.7279 0.7868 1.6884 0.8137 3.6287 1.0364 1.0417 0.9937 1.8317 0.7592 0.7592 0.7903 0.7973 0.8032 1.6918 0.7930 1.6795 0.7908 0.8059 0.8034 1.6822 0.7967 1.7279 0.7868 1.6884 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9147 0.9882 0.9058 0.7219 0.5147 0.5413 0.2374 0.2119 0.7626 0.7981 0.7796 0.7909 0.6517 0.7883 0.6086 0.1529 0.1934 0.7083 0.1451 0.7718 0.6686 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008217666 -781.620809874665 -10.56005 9.87169 -0.68836 -0.62316 0.69487 0.07171 2.95020 -3.17412 -0.22392 0.72741 1.84893 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:.9203,.0016,-.113;1.3692,-1.3097,-.2272;1.9442,.9089,-.2363;-.0781,.252,-1.0651;.3286,.1477,1.2771;-.4754,-.4676,1.4801;.1061,1.1015,1.5531;-.0499,2.6908,-1.188;.1155,-3.5606,-2.2149;-2.1,-1.1256,-1.2418;-.2707,2.5717,1.8228;-1.1908,2.7283,2.0452;-1.6753,-1.3015,1.6917;-1.4923,-2.116,2.1655;-.1049,3.0272,.9661;-2.0191,-1.567,.7916;-.1381,-3.4431,-1.2978;.5069,-2.8241,-.9292;.2946,3.4311,-.6782;1.246,3.2886,-.6949;-2.3313,-1.9285,-.7665;-1.6332,-2.5692,-1.0235; 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 677.1023337863 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 2.050e-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:.9203,.0016,-.113;1.3692,-1.3097,-.2272;1.9442,.9089,-.2363;-.0781,.252,-1.0651;.3286,.1477,1.2771;-.4754,-.4676,1.4801;.1061,1.1015,1.5531;-.0499,2.6908,-1.188;.1155,-3.5606,-2.2149;-2.1,-1.1256,-1.2418;-.2707,2.5717,1.8228;-1.1908,2.7283,2.0452;-1.6753,-1.3015,1.6917;-1.4923,-2.116,2.1655;-.1049,3.0272,.9661;-2.0191,-1.567,.7916;-.1381,-3.4431,-1.2978;.5069,-2.8241,-.9292;.2946,3.4311,-.6782;1.246,3.2886,-.6949;-2.3313,-1.9285,-.7665;-1.6332,-2.5692,-1.0235; -781.68815635 677.10233379 -1458.79049014 -2432.86193307 974.07144293 -1558.69999561 777.01183925 2.00601833 45.999994489337 45.999994489337 91.999988978674 -49.230158626842 -4.184351267717 -53.414509894559 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 -681.8426 -681.8025 -681.5731 -531.4374 -531.0986 -530.9932 -530.8922 -530.7112 -530.4541 -192.4024 -35.7876 -34.5367 -34.4137 -31.7981 -31.2319 -30.9694 -30.7914 -30.6529 -30.2188 -17.8793 -17.8129 -16.9237 -16.8063 -16.7261 -16.7014 -16.2869 -16.0539 -15.3994 -15.1316 -13.8656 -13.4768 -13.1062 -13.0497 -12.7905 -12.7164 -12.5353 -12.2859 -12.1070 -11.8806 -11.6102 -11.4552 -10.8844 -10.7639 -10.6349 -10.4514 -10.2065 2.5469 2.9988 3.6768 3.9341 4.5327 5.3904 5.9041 6.6581 7.3722 7.7487 8.0488 8.2758 8.9150 8.9572 9.8888 10.2955 11.0035 13.1050 14.1474 14.9786 21.6381 22.0936 22.4752 22.9801 23.1920 23.4405 24.2237 24.7088 25.0449 25.5035 25.8089 26.3081 26.5238 26.9044 26.9772 27.5552 27.9910 28.3216 29.4292 29.8086 29.9803 30.3868 30.7749 31.3422 31.4014 31.8360 31.9195 32.0768 32.7121 33.0402 33.2112 33.6975 34.0755 34.3831 34.5537 34.8304 35.8887 36.1130 36.5555 36.6786 37.0244 37.9546 38.4974 39.2004 40.1838 41.1493 41.9721 45.0505 45.5699 46.1032 46.6699 47.3460 47.4812 47.6012 47.7457 47.8682 47.9080 47.9670 48.0647 48.1883 48.1921 48.3765 48.5132 48.5869 48.7327 48.8868 49.0411 49.3626 50.2281 51.6942 52.0382 52.4999 52.8854 53.5072 53.5412 56.2815 57.2840 59.5879 64.6648 66.6596 67.1588 67.5164 68.2047 68.2575 68.7975 69.1513 69.7586 72.1180 73.5270 73.8053 74.5666 74.9277 76.0766 79.8102 82.4196 88.3008 88.9521 89.3053 270.2139 687.2210 688.4080 691.4975 693.2248 695.1887 697.8914 890.5141 891.8162 899.8582 -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 0.725883 -0.380811 -0.367977 -0.408511 -0.803933 0.513174 0.514353 0.450535 0.429032 0.433584 -0.861888 0.434607 -0.877578 0.437495 0.464962 0.472842 -0.853716 0.463398 -0.826378 0.449299 -0.866167 0.457795 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 4.2741 9.3808 9.3680 9.4085 8.8039 0.4868 0.4856 0.5495 0.5710 0.5664 8.8619 0.5654 8.8776 0.5625 0.5350 0.5272 8.8537 0.5366 8.8264 0.5507 8.8662 0.5422 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 0.7259 -0.3808 -0.3680 -0.4085 -0.8039 0.5132 0.5144 0.4505 0.4290 0.4336 -0.8619 0.4346 -0.8776 0.4375 0.4650 0.4728 -0.8537 0.4634 -0.8264 0.4493 -0.8662 0.4578 3.6288 1.0364 1.0418 0.9937 1.8317 0.7591 0.7592 0.7904 0.7973 0.8032 1.6918 0.7930 1.6795 0.7908 0.8060 0.8034 1.6822 0.7967 1.7279 0.7868 1.6884 0.8137 3.6288 1.0364 1.0418 0.9937 1.8317 0.7591 0.7592 0.7904 0.7973 0.8032 1.6918 0.7930 1.6795 0.7908 0.8060 0.8034 1.6822 0.7967 1.7279 0.7868 1.6884 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9147 0.9882 0.9058 0.7219 0.5147 0.5413 0.2374 0.2118 0.7626 0.7981 0.7796 0.7908 0.6518 0.7883 0.6085 0.1529 0.1934 0.7083 0.1451 0.7718 0.6685 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008218112 -781.620804596007 -10.56163 9.87273 -0.68890 -0.62018 0.69322 0.07304 2.94719 -3.17145 -0.22427 0.72816 1.85083 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:.9206,.0015,-.1127;1.3694,-1.3099,-.2268;1.9445,.9087,-.2358;-.0776,.2519,-1.065;.3286,.1478,1.2774;-.4753,-.4676,1.4804;.1057,1.1016,1.5529;-.0492,2.6905,-1.1888;.1147,-3.5593,-2.2157;-2.0996,-1.1252,-1.241;-.2713,2.5718,1.8226;-1.1915,2.7281,2.0449;-1.675,-1.3018,1.6918;-1.4922,-2.1156,2.1668;-.1059,3.026,.9652;-2.0184,-1.5682,.7918;-.1384,-3.4421,-1.2984;.5072,-2.8237,-.9298;.2948,3.4307,-.6785;1.2463,3.2884,-.6948;-2.3317,-1.9283,-.7664;-1.6336,-2.5691,-1.0232; 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 677.1083398765 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 2.050e-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 0.013 sec Total time needed 0.023 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:.9206,.0015,-.1127;1.3694,-1.3099,-.2268;1.9445,.9087,-.2358;-.0776,.2519,-1.065;.3286,.1478,1.2774;-.4753,-.4676,1.4804;.1057,1.1016,1.5529;-.0492,2.6905,-1.1888;.1147,-3.5593,-2.2157;-2.0996,-1.1252,-1.241;-.2713,2.5718,1.8226;-1.1915,2.7281,2.0449;-1.675,-1.3018,1.6918;-1.4922,-2.1156,2.1668;-.1059,3.026,.9652;-2.0184,-1.5682,.7918;-.1384,-3.4421,-1.2984;.5072,-2.8237,-.9298;.2948,3.4307,-.6785;1.2463,3.2884,-.6948;-2.3317,-1.9283,-.7664;-1.6336,-2.5691,-1.0232; -781.68815907 677.10833988 -1458.79649894 -2432.87288762 974.07638868 -1558.69990907 777.01175001 2.00601845 45.999994677618 45.999994677618 91.999989355235 -49.230151069576 -4.184352301751 -53.414503371326 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 -681.8444 -681.8032 -681.5732 -531.4369 -531.1006 -530.9910 -530.8921 -530.7101 -530.4548 -192.4023 -35.7880 -34.5372 -34.4136 -31.7983 -31.2319 -30.9699 -30.7915 -30.6529 -30.2189 -17.8793 -17.8132 -16.9229 -16.8076 -16.7264 -16.7016 -16.2870 -16.0543 -15.3996 -15.1318 -13.8651 -13.4768 -13.1066 -13.0495 -12.7912 -12.7167 -12.5354 -12.2856 -12.1073 -11.8808 -11.6104 -11.4553 -10.8839 -10.7641 -10.6355 -10.4514 -10.2072 2.5468 2.9989 3.6756 3.9338 4.5332 5.3907 5.9040 6.6578 7.3723 7.7505 8.0489 8.2767 8.9154 8.9566 9.8888 10.2947 11.0035 13.1046 14.1467 14.9787 21.6383 22.0951 22.4756 22.9805 23.1916 23.4406 24.2238 24.7082 25.0457 25.5021 25.8085 26.3088 26.5244 26.9041 26.9760 27.5552 27.9913 28.3227 29.4289 29.8080 29.9793 30.3862 30.7758 31.3421 31.4012 31.8357 31.9211 32.0760 32.7116 33.0392 33.2109 33.6990 34.0744 34.3831 34.5544 34.8307 35.8887 36.1127 36.5557 36.6778 37.0245 37.9550 38.4991 39.2019 40.1840 41.1486 41.9734 45.0490 45.5712 46.1046 46.6695 47.3458 47.4817 47.6013 47.7459 47.8676 47.9079 47.9669 48.0639 48.1876 48.1913 48.3754 48.5123 48.5874 48.7307 48.8873 49.0426 49.3626 50.2274 51.6943 52.0388 52.5012 52.8840 53.5071 53.5395 56.2805 57.2869 59.5886 64.6657 66.6586 67.1568 67.5170 68.2090 68.2583 68.8046 69.1503 69.7578 72.1163 73.5256 73.8109 74.5718 74.9245 76.0739 79.8093 82.4197 88.2997 88.9525 89.3050 270.2134 687.2199 688.4080 691.4997 693.2313 695.1913 697.8928 890.5132 891.8154 899.8569 -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 0.725883 -0.380813 -0.367974 -0.408526 -0.803924 0.513184 0.514335 0.450536 0.429028 0.433584 -0.861881 0.434590 -0.877596 0.437491 0.464956 0.472857 -0.853719 0.463419 -0.826371 0.449308 -0.866165 0.457799 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 4.2741 9.3808 9.3680 9.4085 8.8039 0.4868 0.4857 0.5495 0.5710 0.5664 8.8619 0.5654 8.8776 0.5625 0.5350 0.5271 8.8537 0.5366 8.8264 0.5507 8.8662 0.5422 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 0.7259 -0.3808 -0.3680 -0.4085 -0.8039 0.5132 0.5143 0.4505 0.4290 0.4336 -0.8619 0.4346 -0.8776 0.4375 0.4650 0.4729 -0.8537 0.4634 -0.8264 0.4493 -0.8662 0.4578 3.6288 1.0364 1.0418 0.9937 1.8317 0.7591 0.7592 0.7904 0.7973 0.8032 1.6918 0.7930 1.6795 0.7908 0.8060 0.8034 1.6822 0.7967 1.7279 0.7868 1.6884 0.8137 3.6288 1.0364 1.0418 0.9937 1.8317 0.7591 0.7592 0.7904 0.7973 0.8032 1.6918 0.7930 1.6795 0.7908 0.8060 0.8034 1.6822 0.7967 1.7279 0.7868 1.6884 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9147 0.9882 0.9057 0.7220 0.5146 0.5413 0.2374 0.2119 0.7626 0.7981 0.7796 0.7909 0.6518 0.7883 0.6085 0.1529 0.1934 0.7082 0.1451 0.7718 0.6685 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008218304 -781.620805975773 -10.56400 9.87527 -0.68873 -0.62006 0.69140 0.07134 2.94480 -3.16877 -0.22397 0.72774 1.84976 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:.9206,.0015,-.1127;1.3694,-1.3099,-.2268;1.9445,.9087,-.2358;-.0776,.2519,-1.065;.3286,.1478,1.2774;-.4753,-.4676,1.4804;.1057,1.1016,1.5529;-.0492,2.6905,-1.1888;.1147,-3.5593,-2.2157;-2.0996,-1.1252,-1.241;-.2713,2.5718,1.8226;-1.1915,2.7281,2.0449;-1.675,-1.3018,1.6918;-1.4922,-2.1156,2.1668;-.1059,3.026,.9652;-2.0184,-1.5682,.7918;-.1384,-3.4421,-1.2984;.5072,-2.8237,-.9298;.2948,3.4307,-.6785;1.2463,3.2884,-.6948;-2.3317,-1.9283,-.7664;-1.6336,-2.5691,-1.0232; 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 677.1083398765 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 2.050e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9206,.0015,-.1127;1.3694,-1.3099,-.2268;1.9445,.9087,-.2358;-.0776,.2519,-1.065;.3286,.1478,1.2774;-.4753,-.4676,1.4804;.1057,1.1016,1.5529;-.0492,2.6905,-1.1888;.1147,-3.5593,-2.2157;-2.0996,-1.1252,-1.241;-.2713,2.5718,1.8226;-1.1915,2.7281,2.0449;-1.675,-1.3018,1.6918;-1.4922,-2.1156,2.1668;-.1059,3.026,.9652;-2.0184,-1.5682,.7918;-.1384,-3.4421,-1.2984;.5072,-2.8237,-.9298;.2948,3.4307,-.6785;1.2463,3.2884,-.6948;-2.3317,-1.9283,-.7664;-1.6336,-2.5691,-1.0232; -781.68816087 677.10833988 -1458.79650075 -2432.87302502 974.07652427 -1558.69993700 777.01177613 2.00601842 45.999994674535 45.999994674535 91.999989349070 -49.230149142375 -4.184352596130 -53.414501738505 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-12.1071 -11.8808 -11.6101 -11.4554 -10.8838 -10.7643 -10.6357 -10.4513 -10.2072 2.5469 2.9990 3.6758 3.9338 4.5332 5.3909 5.9040 6.6578 7.3724 7.7504 8.0489 8.2767 8.9154 8.9567 9.8888 10.2948 11.0035 13.1047 14.1468 14.9788 21.6384 22.0952 22.4757 22.9805 23.1917 23.4407 24.2238 24.7081 25.0456 25.5022 25.8084 26.3089 26.5243 26.9041 26.9760 27.5553 27.9913 28.3227 29.4290 29.8082 29.9795 30.3863 30.7759 31.3421 31.4012 31.8356 31.9208 32.0760 32.7115 33.0393 33.2110 33.6990 34.0744 34.3833 34.5544 34.8307 35.8888 36.1128 36.5558 36.6778 37.0246 37.9551 38.4992 39.2020 40.1841 41.1488 41.9734 45.0491 45.5713 46.1046 46.6696 47.3458 47.4816 47.6014 47.7456 47.8676 47.9080 47.9670 48.0639 48.1877 48.1915 48.3755 48.5122 48.5874 48.7306 48.8874 49.0426 49.3624 50.2274 51.6943 52.0389 52.5012 52.8840 53.5069 53.5395 56.2806 57.2869 59.5886 64.6661 66.6587 67.1568 67.5171 68.2087 68.2582 68.8046 69.1503 69.7579 72.1168 73.5257 73.8105 74.5719 74.9244 76.0739 79.8093 82.4197 88.2998 88.9526 89.3051 270.2134 687.2203 688.4082 691.4994 693.2306 695.1909 697.8921 890.5138 891.8159 899.8573 -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 0.725879 -0.380811 -0.367971 -0.408529 -0.803930 0.513192 0.514332 0.450528 0.429028 0.433580 -0.861885 0.434593 -0.877614 0.437500 0.464955 0.472847 -0.853730 0.463428 -0.826355 0.449307 -0.866155 0.457812 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 4.2741 9.3808 9.3680 9.4085 8.8039 0.4868 0.4857 0.5495 0.5710 0.5664 8.8619 0.5654 8.8776 0.5625 0.5350 0.5272 8.8537 0.5366 8.8264 0.5507 8.8662 0.5422 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 0.7259 -0.3808 -0.3680 -0.4085 -0.8039 0.5132 0.5143 0.4505 0.4290 0.4336 -0.8619 0.4346 -0.8776 0.4375 0.4650 0.4728 -0.8537 0.4634 -0.8264 0.4493 -0.8662 0.4578 3.6288 1.0365 1.0418 0.9937 1.8317 0.7591 0.7592 0.7904 0.7972 0.8032 1.6918 0.7930 1.6795 0.7908 0.8060 0.8034 1.6822 0.7967 1.7280 0.7868 1.6884 0.8137 3.6288 1.0365 1.0418 0.9937 1.8317 0.7591 0.7592 0.7904 0.7972 0.8032 1.6918 0.7930 1.6795 0.7908 0.8060 0.8034 1.6822 0.7967 1.7280 0.7868 1.6884 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9147 0.9882 0.9057 0.7220 0.5146 0.5413 0.2374 0.2119 0.7626 0.7981 0.7796 0.7909 0.6517 0.7883 0.6085 0.1529 0.1935 0.7082 0.1451 0.7718 0.6685 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008218304 -781.620807779535 -10.56400 9.87528 -0.68873 -0.62006 0.69144 0.07138 2.94480 -3.16879 -0.22399 0.72774 1.84978