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:.848,.3509,.3516;1.9305,-.0028,1.1259;-.3345,.2285,1.1195;.9495,1.6162,-.1743;.7717,-.6188,-.8143;.6789,-1.6012,-.5762;.1406,-.3621,-1.5916;-2.063,2.2669,-1.0793;-1.8857,1.3684,.8899;1.7217,-1.945,2.4398;-.7919,.0235,-2.6638;-1.1392,.9345,-2.4324;.5417,-3.0604,-.0867;-.3211,-3.4583,-.221;-.365,.1056,-3.5195;.672,-2.9949,.8875;-2.6596,1.8052,.5111;-3.3412,1.1322,.4772;-1.5512,2.3986,-1.9068;-.7306,2.8044,-1.6114;.9039,-2.4475,2.5196;.2402,-1.7633,2.6503; 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 675.0206390977 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 2.061e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.848,.3509,.3516;1.9305,-.0028,1.1259;-.3345,.2285,1.1195;.9495,1.6162,-.1743;.7717,-.6188,-.8143;.6789,-1.6012,-.5762;.1406,-.3621,-1.5916;-2.063,2.2669,-1.0793;-1.8857,1.3684,.8899;1.7217,-1.945,2.4398;-.7919,.0235,-2.6638;-1.1392,.9345,-2.4324;.5417,-3.0604,-.0867;-.3211,-3.4583,-.221;-.365,.1056,-3.5195;.672,-2.9949,.8875;-2.6596,1.8052,.5111;-3.3412,1.1322,.4772;-1.5512,2.3986,-1.9068;-.7306,2.8044,-1.6114;.9039,-2.4475,2.5196;.2402,-1.7633,2.6503; -781.68674331 675.02063910 -1456.70738241 -2428.75453693 972.04715452 -1558.69697964 777.01023633 2.00601859 45.999993755921 45.999993755921 91.999987511841 -49.230427493364 -4.184181751111 -53.414609244476 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9139 -681.5491 -681.5416 -531.4152 -531.1019 -531.0428 -530.8859 -530.7459 -530.4486 -192.3445 -35.7176 -34.4402 -34.3685 -31.7775 -31.2483 -30.9761 -30.8217 -30.6734 -30.2084 -17.8801 -17.8197 -16.9688 -16.8061 -16.7067 -16.6799 -16.2761 -16.0310 -15.3726 -15.0724 -13.8215 -13.4905 -13.1690 -13.0456 -12.8305 -12.6588 -12.4155 -12.2583 -11.9992 -11.8232 -11.5317 -11.4075 -10.9172 -10.7734 -10.6412 -10.5306 -10.1813 2.5413 2.9894 3.5682 3.9062 4.5789 5.2860 6.0071 6.5555 7.3076 7.7237 8.1335 8.2680 8.6996 9.0994 9.9701 10.2795 11.0624 12.8442 14.4878 15.0349 21.4457 21.8484 22.2215 22.9101 23.7429 24.0805 24.2685 24.8551 24.9392 25.2125 25.3928 26.3362 26.4586 26.9450 27.0986 27.3886 27.7346 28.3009 29.6406 29.7302 30.0268 30.5830 30.8952 31.1256 31.5943 31.7576 31.8892 32.2465 32.7259 33.1795 33.4552 33.5297 33.7656 34.2588 34.5718 34.7977 35.3619 35.8600 36.5995 37.0947 37.4581 37.8345 38.2462 39.5553 40.0487 41.2506 41.9394 45.1276 45.7863 46.1576 46.7615 47.1673 47.3544 47.6525 47.7644 47.8180 47.8840 47.9509 48.0352 48.0815 48.1854 48.4463 48.4589 48.5862 48.7469 48.9493 49.0399 49.3861 50.2123 51.4089 52.0779 52.4202 52.6911 53.2992 53.6047 56.3254 57.5751 59.5443 64.6374 66.2627 66.9476 67.4369 67.8588 68.1828 68.8534 69.5996 69.7705 72.0726 73.4269 73.7014 74.1993 75.4057 76.3688 79.9872 82.4177 88.2616 88.9275 89.5048 270.1415 687.2269 688.2668 691.3395 693.1594 695.3718 697.9276 890.2443 892.2074 899.8544 -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 0.730372 -0.371447 -0.417001 -0.370416 -0.808364 0.511472 0.514307 0.461967 0.460460 0.454019 -0.879907 0.473331 -0.860794 0.432446 0.435170 0.465199 -0.846123 0.425862 -0.868188 0.438746 -0.826725 0.445614 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 4.2696 9.3714 9.4170 9.3704 8.8084 0.4885 0.4857 0.5380 0.5395 0.5460 8.8799 0.5267 8.8608 0.5676 0.5648 0.5348 8.8461 0.5741 8.8682 0.5613 8.8267 0.5544 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 0.7304 -0.3714 -0.4170 -0.3704 -0.8084 0.5115 0.5143 0.4620 0.4605 0.4540 -0.8799 0.4733 -0.8608 0.4324 0.4352 0.4652 -0.8461 0.4259 -0.8682 0.4387 -0.8267 0.4456 3.6220 1.0392 0.9914 1.0401 1.8231 0.7627 0.7580 0.8091 0.7983 0.7870 1.6744 0.8029 1.6927 0.7946 0.7925 0.8061 1.6885 0.7992 1.6901 0.7971 1.7282 0.7908 3.6220 1.0392 0.9914 1.0401 1.8231 0.7627 0.7580 0.8091 0.7983 0.7870 1.6744 0.8029 1.6927 0.7946 0.7925 0.8061 1.6885 0.7992 1.6901 0.7971 1.7282 0.7908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9757 0.8563 0.9822 0.7181 0.5435 0.5092 0.2117 0.2419 0.1434 0.6673 0.7157 0.7609 0.6021 0.7902 0.1984 0.7926 0.6507 0.1544 0.8001 0.7788 0.7730 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008121673 -781.619891731358 -9.32712 8.26845 -1.05867 -5.51137 4.43821 -1.07317 -5.69651 5.27374 -0.42277 1.56563 3.97952 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:.8478,.3507,.3514;1.9306,-.0031,1.1252;-.3349,.2273,1.1194;.9486,1.6163,-.1737;.7721,-.6184,-.8152;.6814,-1.6009,-.5772;.1397,-.3629,-1.5916;-2.0623,2.2681,-1.0794;-1.8854,1.3691,.8906;1.7196,-1.9465,2.442;-.7935,.0231,-2.6629;-1.1404,.9343,-2.4319;.5433,-3.0595,-.0872;-.3183,-3.4595,-.2204;-.3675,.1045,-3.5192;.6761,-2.9951,.8866;-2.659,1.8065,.5114;-3.341,1.1334,.4765;-1.5504,2.399,-1.9067;-.73,2.8039,-1.6113;.9008,-2.4474,2.5193;.2385,-1.7621,2.6495; 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 675.0566380682 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.062e-02 Time for diagonalization 0.010 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:.8478,.3507,.3514;1.9306,-.0031,1.1252;-.3349,.2273,1.1194;.9486,1.6163,-.1737;.7721,-.6184,-.8152;.6814,-1.6009,-.5772;.1397,-.3629,-1.5916;-2.0623,2.2681,-1.0794;-1.8854,1.3691,.8906;1.7196,-1.9465,2.442;-.7935,.0231,-2.6629;-1.1404,.9343,-2.4319;.5433,-3.0595,-.0872;-.3183,-3.4595,-.2204;-.3675,.1045,-3.5192;.6761,-2.9951,.8866;-2.659,1.8065,.5114;-3.341,1.1334,.4765;-1.5504,2.399,-1.9067;-.73,2.8039,-1.6113;.9008,-2.4474,2.5193;.2385,-1.7621,2.6495; -781.68675212 675.05663807 -1456.74339018 -2428.82923398 972.08584379 -1558.69824230 777.01149018 2.00601698 45.999995037594 45.999995037594 91.999990075188 -49.230632323805 -4.184200046845 -53.414832370650 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 -681.9118 -681.5479 -681.5404 -531.4125 -531.1019 -531.0401 -530.8852 -530.7458 -530.4466 -192.3443 -35.7150 -34.4380 -34.3671 -31.7766 -31.2502 -30.9762 -30.8205 -30.6723 -30.2106 -17.8800 -17.8180 -16.9722 -16.8047 -16.7073 -16.6765 -16.2778 -16.0300 -15.3704 -15.0706 -13.8230 -13.4914 -13.1680 -13.0440 -12.8282 -12.6587 -12.4136 -12.2573 -11.9978 -11.8218 -11.5305 -11.4069 -10.9171 -10.7725 -10.6391 -10.5293 -10.1809 2.5436 2.9911 3.5687 3.9092 4.5835 5.2864 6.0091 6.5576 7.3082 7.7274 8.1341 8.2688 8.7004 9.1028 9.9737 10.2771 11.0631 12.8437 14.4885 15.0342 21.4438 21.8498 22.2223 22.9061 23.7447 24.0831 24.2688 24.8546 24.9402 25.2170 25.3942 26.3360 26.4603 26.9446 27.0998 27.3916 27.7333 28.3032 29.6435 29.7310 30.0290 30.5843 30.8981 31.1275 31.5980 31.7596 31.8943 32.2478 32.7244 33.1799 33.4584 33.5307 33.7672 34.2583 34.5742 34.7976 35.3680 35.8643 36.6005 37.0921 37.4626 37.8381 38.2499 39.5430 40.0501 41.2515 41.9438 45.1273 45.7830 46.1570 46.7623 47.1664 47.3545 47.6533 47.7664 47.8192 47.8810 47.9514 48.0340 48.0841 48.1866 48.4458 48.4598 48.5868 48.7451 48.9446 49.0414 49.3881 50.2102 51.4112 52.0806 52.4193 52.6920 53.3031 53.6064 56.3256 57.5771 59.5421 64.6445 66.2561 66.9446 67.4424 67.8612 68.1782 68.8522 69.5997 69.7693 72.0891 73.4182 73.7109 74.2081 75.4111 76.3761 80.0012 82.4189 88.2577 88.9271 89.5041 270.1373 687.2294 688.2668 691.3373 693.1539 695.3705 697.9286 890.2407 892.2097 899.8540 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 0.730532 -0.371530 -0.417185 -0.370348 -0.808409 0.511657 0.514313 0.461936 0.460457 0.453892 -0.879937 0.473351 -0.861062 0.432563 0.435147 0.465339 -0.846104 0.425843 -0.868207 0.438803 -0.826793 0.445743 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 4.2695 9.3715 9.4172 9.3703 8.8084 0.4883 0.4857 0.5381 0.5395 0.5461 8.8799 0.5266 8.8611 0.5674 0.5649 0.5347 8.8461 0.5742 8.8682 0.5612 8.8268 0.5543 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 0.7305 -0.3715 -0.4172 -0.3703 -0.8084 0.5117 0.5143 0.4619 0.4605 0.4539 -0.8799 0.4734 -0.8611 0.4326 0.4351 0.4653 -0.8461 0.4258 -0.8682 0.4388 -0.8268 0.4457 3.6218 1.0391 0.9912 1.0402 1.8232 0.7625 0.7580 0.8092 0.7983 0.7871 1.6743 0.8029 1.6924 0.7946 0.7926 0.8059 1.6885 0.7992 1.6901 0.7971 1.7281 0.7908 3.6218 1.0391 0.9912 1.0402 1.8232 0.7625 0.7580 0.8092 0.7983 0.7871 1.6743 0.8029 1.6924 0.7946 0.7926 0.8059 1.6885 0.7992 1.6901 0.7971 1.7281 0.7908 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9757 0.8560 0.9822 0.7181 0.5435 0.5093 0.2115 0.2418 0.1433 0.6674 0.7158 0.7611 0.6021 0.7903 0.1983 0.7925 0.6507 0.1542 0.8001 0.7788 0.7729 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008122317 -781.619909597511 -9.32184 8.26695 -1.05489 -5.51128 4.43478 -1.07650 -5.69470 5.27279 -0.42191 1.56514 3.97826 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:.8478,.3503,.3512;1.9306,-.0043,1.1248;-.3353,.2262,1.1189;.9485,1.6164,-.1726;.7724,-.618,-.8162;.6825,-1.6006,-.5781;.1386,-.3631,-1.5916;-2.0613,2.2698,-1.0793;-1.8851,1.3705,.891;1.7176,-1.947,2.4458;-.7966,.0221,-2.6615;-1.1419,.934,-2.431;.5478,-3.059,-.0874;-.3115,-3.4625,-.2239;-.3721,.1022,-3.5187;.676,-2.9933,.8868;-2.6585,1.8085,.512;-3.3406,1.1354,.4758;-1.5495,2.3996,-1.9066;-.7285,2.8029,-1.6114;.8985,-2.4475,2.5203;.236,-1.7618,2.6468; 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 675.0527798008 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.062e-02 Time for diagonalization 0.010 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:.8478,.3503,.3512;1.9306,-.0043,1.1248;-.3353,.2262,1.1189;.9485,1.6164,-.1726;.7724,-.618,-.8162;.6825,-1.6006,-.5781;.1386,-.3631,-1.5916;-2.0613,2.2698,-1.0793;-1.8851,1.3705,.891;1.7176,-1.947,2.4458;-.7966,.0221,-2.6615;-1.1419,.934,-2.431;.5478,-3.059,-.0874;-.3115,-3.4625,-.2239;-.3721,.1022,-3.5187;.676,-2.9933,.8868;-2.6585,1.8085,.512;-3.3406,1.1354,.4758;-1.5495,2.3996,-1.9066;-.7285,2.8029,-1.6114;.8985,-2.4475,2.5203;.236,-1.7618,2.6468; -781.68674820 675.05277980 -1456.73952800 -2428.81908019 972.07955219 -1558.69973435 777.01298616 2.00601504 45.999996000526 45.999996000526 91.999992001051 -49.230771894621 -4.184199050130 -53.414970944751 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 -681.9121 -681.5494 -681.5405 -531.4137 -531.1024 -531.0412 -530.8872 -530.7461 -530.4481 -192.3456 -35.7146 -34.4379 -34.3676 -31.7784 -31.2523 -30.9779 -30.8211 -30.6735 -30.2142 -17.8813 -17.8176 -16.9728 -16.8052 -16.7094 -16.6747 -16.2803 -16.0306 -15.3703 -15.0707 -13.8245 -13.4918 -13.1683 -13.0446 -12.8291 -12.6594 -12.4145 -12.2580 -11.9990 -11.8232 -11.5313 -11.4083 -10.9170 -10.7736 -10.6422 -10.5296 -10.1829 2.5439 2.9912 3.5677 3.9100 4.5843 5.2865 6.0097 6.5564 7.3072 7.7297 8.1346 8.2686 8.6991 9.1026 9.9730 10.2742 11.0609 12.8420 14.4869 15.0328 21.4430 21.8508 22.2245 22.9037 23.7479 24.0828 24.2705 24.8549 24.9375 25.2189 25.3950 26.3367 26.4616 26.9433 27.0993 27.3929 27.7332 28.3027 29.6390 29.7263 30.0295 30.5860 30.8975 31.1272 31.5956 31.7572 31.8944 32.2485 32.7232 33.1788 33.4574 33.5323 33.7679 34.2568 34.5738 34.7972 35.3665 35.8650 36.5995 37.0881 37.4648 37.8497 38.2542 39.5390 40.0517 41.2516 41.9431 45.1243 45.7809 46.1543 46.7612 47.1651 47.3560 47.6510 47.7651 47.8172 47.8813 47.9518 48.0316 48.0810 48.1855 48.4430 48.4582 48.5858 48.7422 48.9403 49.0401 49.3864 50.2059 51.4103 52.0822 52.4165 52.6908 53.3041 53.6068 56.3263 57.5764 59.5393 64.6480 66.2482 66.9382 67.4454 67.8713 68.1926 68.8488 69.5975 69.7660 72.0882 73.4101 73.7245 74.2078 75.4098 76.3729 79.9998 82.4187 88.2520 88.9252 89.5033 270.1316 687.2280 688.2661 691.3393 693.1634 695.3701 697.9293 890.2355 892.2105 899.8527 -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 0.730682 -0.371542 -0.417409 -0.370263 -0.808350 0.511659 0.514249 0.461896 0.460416 0.453872 -0.879928 0.473323 -0.861113 0.432569 0.435133 0.465311 -0.846020 0.425826 -0.868209 0.438865 -0.826721 0.445753 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 4.2693 9.3715 9.4174 9.3703 8.8084 0.4883 0.4858 0.5381 0.5396 0.5461 8.8799 0.5267 8.8611 0.5674 0.5649 0.5347 8.8460 0.5742 8.8682 0.5611 8.8267 0.5542 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 0.7307 -0.3715 -0.4174 -0.3703 -0.8084 0.5117 0.5142 0.4619 0.4604 0.4539 -0.8799 0.4733 -0.8611 0.4326 0.4351 0.4653 -0.8460 0.4258 -0.8682 0.4389 -0.8267 0.4458 3.6215 1.0391 0.9909 1.0403 1.8233 0.7624 0.7581 0.8092 0.7983 0.7870 1.6743 0.8029 1.6923 0.7945 0.7926 0.8060 1.6885 0.7992 1.6902 0.7971 1.7282 0.7908 3.6215 1.0391 0.9909 1.0403 1.8233 0.7624 0.7581 0.8092 0.7983 0.7870 1.6743 0.8029 1.6923 0.7945 0.7926 0.8060 1.6885 0.7992 1.6902 0.7971 1.7282 0.7908 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9758 0.8556 0.9823 0.7181 0.5435 0.5094 0.2115 0.2418 0.1433 0.6675 0.7159 0.7613 0.6021 0.7903 0.1984 0.7925 0.6506 0.1544 0.8001 0.7787 0.7728 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008122741 -781.619912594522 -9.32220 8.26637 -1.05584 -5.50821 4.42998 -1.07823 -5.69784 5.27095 -0.42688 1.56831 3.98633 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:.8478,.3503,.3512;1.9306,-.0043,1.1248;-.3353,.2262,1.1189;.9485,1.6164,-.1726;.7724,-.618,-.8162;.6825,-1.6006,-.5781;.1386,-.3631,-1.5916;-2.0613,2.2698,-1.0793;-1.8851,1.3705,.891;1.7176,-1.947,2.4458;-.7966,.0221,-2.6615;-1.1419,.934,-2.431;.5478,-3.059,-.0874;-.3115,-3.4625,-.2239;-.3721,.1022,-3.5187;.676,-2.9933,.8868;-2.6585,1.8085,.512;-3.3406,1.1354,.4758;-1.5495,2.3996,-1.9066;-.7285,2.8029,-1.6114;.8985,-2.4475,2.5203;.236,-1.7618,2.6468; 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 675.0527798008 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.062e-02 Time for diagonalization 0.010 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 0.026 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:.8478,.3503,.3512;1.9306,-.0043,1.1248;-.3353,.2262,1.1189;.9485,1.6164,-.1726;.7724,-.618,-.8162;.6825,-1.6006,-.5781;.1386,-.3631,-1.5916;-2.0613,2.2698,-1.0793;-1.8851,1.3705,.891;1.7176,-1.947,2.4458;-.7966,.0221,-2.6615;-1.1419,.934,-2.431;.5478,-3.059,-.0874;-.3115,-3.4625,-.2239;-.3721,.1022,-3.5187;.676,-2.9933,.8868;-2.6585,1.8085,.512;-3.3406,1.1354,.4758;-1.5495,2.3996,-1.9066;-.7285,2.8029,-1.6114;.8985,-2.4475,2.5203;.236,-1.7618,2.6468; -781.68674910 675.05277980 -1456.73952890 -2428.81910652 972.07957762 -1558.69978404 777.01303494 2.00601498 45.999996001135 45.999996001135 91.999992002271 -49.230773532817 -4.184199158153 -53.414972690970 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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