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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3274,-.2266,-.5489;-.9615,-.5893,-1.0016;.3979,1.1303,-.2856;.6646,-.9674,.5611;1.2707,-.5061,-1.6911;-2.3254,.0438,-.4351;2.3922,-.4606,-1.4688;4.2011,-1.6806,1.6999;-.939,2.5246,.4666;-4.1297,-.4134,2.7522;3.6038,-.4445,-1.1643;4.0467,.3864,-1.3648;-3.0442,.6037,-.0429;-2.6186,1.5122,.2416;3.7257,-.6477,-.185;-3.511,.1239,.7269;-1.8778,2.6934,.6254;-2.0974,3.5216,.1874;3.7119,-.9291,1.3563;2.8101,-1.0159,1.6786;-4.2339,-.6239,1.8205;-5.1482,-.8892,1.6873;1.044,-1.2819,-2.2182; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 657.0365593272 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 1.932e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3274,-.2266,-.5489;-.9615,-.5893,-1.0016;.3979,1.1303,-.2856;.6646,-.9674,.5611;1.2707,-.5061,-1.6911;-2.3254,.0438,-.4351;2.3922,-.4606,-1.4688;4.2011,-1.6806,1.6999;-.939,2.5246,.4666;-4.1297,-.4134,2.7522;3.6038,-.4445,-1.1643;4.0467,.3864,-1.3648;-3.0442,.6037,-.0429;-2.6186,1.5122,.2416;3.7257,-.6477,-.185;-3.511,.1239,.7269;-1.8778,2.6934,.6254;-2.0974,3.5216,.1874;3.7119,-.9291,1.3563;2.8101,-1.0159,1.6786;-4.2339,-.6239,1.8205;-5.1482,-.8892,1.6873;1.044,-1.2819,-2.2182; -782.05042450 657.03655933 -1439.08698382 -2379.71835312 940.63136930 -1559.38538049 777.33495599 2.00606620 45.999949295495 45.999949295495 91.999898590990 -49.269299481273 -4.187723604764 -53.457023086037 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.7207 -685.2664 -685.0378 -535.9620 -535.1638 -535.1093 -535.0535 -534.8612 -534.3998 -195.9997 -39.4287 -38.2441 -37.8995 -36.4285 -35.4899 -35.1599 -34.9632 -34.6691 -34.2243 -22.1758 -21.9355 -21.4591 -21.2908 -20.9869 -20.8463 -20.8157 -20.2119 -19.7046 -18.9418 -18.8726 -17.7967 -17.4479 -16.8550 -16.6104 -16.5361 -16.2938 -16.0931 -15.9010 -15.7549 -15.5428 -15.1342 -14.9871 -14.8605 -14.8501 -14.4868 -14.1661 -0.8980 -0.5256 -0.2763 0.3418 0.8593 1.5897 1.6541 2.1012 2.2780 4.1315 4.3495 4.5970 4.8271 5.6161 5.8702 6.0570 6.9229 8.0158 9.5616 9.6202 11.3230 16.6963 18.0282 18.1787 18.5300 18.7580 19.0954 19.6246 20.1797 20.7436 21.2189 21.4708 21.8734 22.1056 22.5365 22.7249 23.1340 23.3300 23.7385 24.5240 25.0554 25.7523 26.0359 27.0283 27.0708 27.4239 27.8317 27.9594 28.5331 28.5943 28.7224 29.0059 29.3822 29.7368 30.0884 30.5765 31.1535 31.4425 31.5733 31.9467 32.3885 33.3446 33.8970 34.1747 35.0680 35.5113 36.5862 37.9402 39.0173 41.4077 41.8284 42.1909 42.4296 43.0000 43.4971 43.6667 43.7697 43.7906 43.8482 43.9669 44.1358 44.2875 44.6104 44.6789 45.0566 45.3324 45.5048 45.8630 46.0560 46.2193 46.5590 47.0744 47.8429 48.4606 48.8091 49.0654 49.6817 52.5842 56.3877 60.5115 61.0223 61.6800 61.7734 63.3507 64.8678 65.3385 66.2874 67.8521 68.2061 68.6130 69.1446 69.5576 72.4947 73.8685 75.0860 77.0557 78.6475 84.4013 85.2780 85.5627 266.7652 683.4820 684.0977 687.0113 689.8193 692.9444 693.8442 886.6969 887.3388 895.4169 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.754838 -0.400955 -0.374367 -0.360449 -0.757726 0.524926 0.541273 0.460869 0.482515 0.470774 -0.865658 0.471935 -0.873937 0.512837 0.499172 0.516007 -0.839027 0.470791 -0.830792 0.465329 -0.829572 0.472972 0.488245 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2452 9.4010 9.3744 9.3604 8.7577 0.4751 0.4587 0.5391 0.5175 0.5292 8.8657 0.5281 8.8739 0.4872 0.5008 0.4840 8.8390 0.5292 8.8308 0.5347 8.8296 0.5270 0.5118 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 1.0000 0.7548 -0.4010 -0.3744 -0.3604 -0.7577 0.5249 0.5413 0.4609 0.4825 0.4708 -0.8657 0.4719 -0.8739 0.5128 0.4992 0.5160 -0.8390 0.4708 -0.8308 0.4653 -0.8296 0.4730 0.4882 3.5714 1.0122 1.0386 1.0562 1.8852 0.7481 0.7090 0.7711 0.7713 0.7626 1.7153 0.7629 1.7262 0.7601 0.7750 0.7598 1.7414 0.7634 1.7301 0.7762 1.7384 0.7605 0.7466 3.5714 1.0122 1.0386 1.0562 1.8852 0.7481 0.7090 0.7711 0.7713 0.7626 1.7153 0.7629 1.7262 0.7601 0.7750 0.7598 1.7414 0.7634 1.7301 0.7762 1.7384 0.7605 0.7466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8273 0.9462 0.9985 0.7276 0.1408 0.3814 0.7344 0.5995 0.3212 0.7698 0.7120 0.7605 0.7588 0.5797 0.5150 0.5489 0.2426 0.1912 0.2067 0.7611 0.7495 0.7586 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007459230 -781.985261392639 -2.43368 1.27797 -1.15571 2.00277 -1.75141 0.25137 4.70942 -3.67270 1.03672 1.57278 3.99769 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3281,-.2274,-.5489;-.9609,-.5907,-1.0008;.398,1.1293,-.2844;.6667,-.9688,.5605;1.2708,-.5058,-1.6919;-2.3245,.0425,-.4351;2.3925,-.4611,-1.4689;4.2061,-1.6795,1.6986;-.9397,2.5256,.4686;-4.1308,-.4123,2.7528;3.6036,-.4434,-1.1639;4.0471,.3872,-1.3663;-3.0434,.6025,-.0431;-2.6183,1.5109,.2416;3.7267,-.645,-.1843;-3.5111,.1233,.7265;-1.879,2.6935,.6256;-2.0989,3.5207,.1859;3.712,-.9289,1.3576;2.8087,-1.0212,1.6786;-4.2363,-.6218,1.8206;-5.1516,-.8851,1.6878;1.0437,-1.2806,-2.2201; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.9701408733 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 1.932e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.047 sec Total time needed 0.054 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3281,-.2274,-.5489;-.9609,-.5907,-1.0008;.398,1.1293,-.2844;.6667,-.9688,.5605;1.2708,-.5058,-1.6919;-2.3245,.0425,-.4351;2.3925,-.4611,-1.4689;4.2061,-1.6795,1.6986;-.9397,2.5256,.4686;-4.1308,-.4123,2.7528;3.6036,-.4434,-1.1639;4.0471,.3872,-1.3663;-3.0434,.6025,-.0431;-2.6183,1.5109,.2416;3.7267,-.645,-.1843;-3.5111,.1233,.7265;-1.879,2.6935,.6256;-2.0989,3.5207,.1859;3.712,-.9289,1.3576;2.8087,-1.0212,1.6786;-4.2363,-.6218,1.8206;-5.1516,-.8851,1.6878;1.0437,-1.2806,-2.2201; -782.05042663 656.97014087 -1439.02056750 -2379.59427791 940.57371040 -1559.37620629 777.32577966 2.00607808 45.999949924960 45.999949924960 91.999899849921 -49.268203065068 -4.187623834089 -53.455826899157 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.7220 -685.2644 -685.0339 -535.9619 -535.1621 -535.1088 -535.0538 -534.8640 -534.3924 -195.9991 -39.4275 -38.2435 -37.8956 -36.4274 -35.4877 -35.1545 -34.9601 -34.6605 -34.2085 -22.1767 -21.9341 -21.4593 -21.2895 -20.9805 -20.8416 -20.8139 -20.1975 -19.7027 -18.9405 -18.8704 -17.7939 -17.4431 -16.8534 -16.6088 -16.5305 -16.2900 -16.0916 -15.8986 -15.7536 -15.5395 -15.1320 -14.9839 -14.8589 -14.8487 -14.4874 -14.1557 -0.8996 -0.5283 -0.2789 0.3394 0.8543 1.5899 1.6510 2.0990 2.2729 4.1319 4.3483 4.5924 4.8263 5.6120 5.8692 6.0577 6.9231 8.0152 9.5609 9.6188 11.3212 16.7039 18.0272 18.1770 18.5287 18.7655 19.0947 19.6288 20.1768 20.7441 21.2226 21.4723 21.8671 22.1023 22.5336 22.7133 23.1179 23.3300 23.7362 24.5199 25.0553 25.7524 26.0365 27.0273 27.0686 27.4229 27.8290 27.9585 28.5272 28.5955 28.7204 29.0075 29.3815 29.7385 30.0919 30.5762 31.1578 31.4445 31.5743 31.9484 32.3898 33.3487 33.9004 34.1765 35.0715 35.5089 36.5791 37.9344 39.0163 41.4064 41.8254 42.1912 42.4316 42.9998 43.4988 43.6673 43.7730 43.7954 43.8512 43.9727 44.1359 44.2998 44.6209 44.6835 45.0612 45.3325 45.5031 45.8655 46.0594 46.2201 46.5605 47.0765 47.8422 48.4593 48.8100 49.0657 49.6832 52.5868 56.3879 60.5074 61.0108 61.6470 61.7604 63.3503 64.8654 65.3272 66.2901 67.8363 68.2025 68.6193 69.1017 69.5633 72.4585 73.8713 75.0903 77.0481 78.6524 84.3991 85.2769 85.5589 266.7646 683.4785 684.0933 687.0082 689.8115 692.9464 693.8420 886.6973 887.3379 895.4143 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.754980 -0.400970 -0.374319 -0.360687 -0.757747 0.524997 0.541360 0.460763 0.482462 0.470781 -0.865699 0.471989 -0.874002 0.512816 0.499114 0.516052 -0.838875 0.470766 -0.830690 0.465338 -0.829608 0.472965 0.488213 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2450 9.4010 9.3743 9.3607 8.7577 0.4750 0.4586 0.5392 0.5175 0.5292 8.8657 0.5280 8.8740 0.4872 0.5009 0.4839 8.8389 0.5292 8.8307 0.5347 8.8296 0.5270 0.5118 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 1.0000 0.7550 -0.4010 -0.3743 -0.3607 -0.7577 0.5250 0.5414 0.4608 0.4825 0.4708 -0.8657 0.4720 -0.8740 0.5128 0.4991 0.5161 -0.8389 0.4708 -0.8307 0.4653 -0.8296 0.4730 0.4882 3.5712 1.0122 1.0387 1.0559 1.8852 0.7481 0.7089 0.7713 0.7713 0.7626 1.7151 0.7628 1.7261 0.7602 0.7751 0.7598 1.7415 0.7634 1.7301 0.7763 1.7383 0.7605 0.7466 3.5712 1.0122 1.0387 1.0559 1.8852 0.7481 0.7089 0.7713 0.7713 0.7626 1.7151 0.7628 1.7261 0.7602 0.7751 0.7598 1.7415 0.7634 1.7301 0.7763 1.7383 0.7605 0.7466 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8272 0.9466 0.9980 0.7277 0.1409 0.3813 0.7345 0.5993 0.3212 0.7698 0.7123 0.7605 0.7587 0.5796 0.5151 0.5489 0.2425 0.1914 0.2066 0.7611 0.7494 0.7586 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007457835 -781.985257428331 -2.43812 1.28486 -1.15325 2.01102 -1.75883 0.25219 4.70302 -3.67292 1.03010 1.56675 3.98236 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3288,-.2287,-.5489;-.9602,-.593,-1.0003;.3972,1.1278,-.283;.6689,-.9709,.5598;1.2712,-.5049,-1.6926;-2.3228,.04,-.434;2.393,-.4595,-1.4685;4.2113,-1.6771,1.6976;-.9409,2.5267,.4714;-4.1325,-.4106,2.7531;3.6036,-.4426,-1.1637;4.0473,.3879,-1.3662;-3.0423,.6005,-.0434;-2.6179,1.5093,.2409;3.7269,-.6447,-.1843;-3.5117,.1229,.726;-1.8807,2.6933,.6261;-2.101,3.5194,.1844;3.7131,-.9285,1.3582;2.8096,-1.0268,1.6772;-4.2396,-.6189,1.8208;-5.1559,-.879,1.6886;1.0444,-1.2788,-2.2222; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.9179745021 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 1.930e-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 0.027 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3288,-.2287,-.5489;-.9602,-.593,-1.0003;.3972,1.1278,-.283;.6689,-.9709,.5598;1.2712,-.5049,-1.6926;-2.3228,.04,-.434;2.393,-.4595,-1.4685;4.2113,-1.6771,1.6976;-.9409,2.5267,.4714;-4.1325,-.4106,2.7531;3.6036,-.4426,-1.1637;4.0473,.3879,-1.3662;-3.0423,.6005,-.0434;-2.6179,1.5093,.2409;3.7269,-.6447,-.1843;-3.5117,.1229,.726;-1.8807,2.6933,.6261;-2.101,3.5194,.1844;3.7131,-.9285,1.3582;2.8096,-1.0268,1.6772;-4.2396,-.6189,1.8208;-5.1559,-.879,1.6886;1.0444,-1.2788,-2.2222; -782.05042180 656.91797450 -1438.96839631 -2379.49345127 940.52505496 -1559.37637317 777.32595136 2.00607785 45.999950818521 45.999950818521 91.999901637041 -49.268201293802 -4.187613331947 -53.455814625749 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.7212 -685.2625 -685.0319 -535.9610 -535.1613 -535.1095 -535.0514 -534.8672 -534.3944 -195.9972 -39.4259 -38.2421 -37.8929 -36.4263 -35.4887 -35.1536 -34.9599 -34.6599 -34.2089 -22.1772 -21.9324 -21.4606 -21.2883 -20.9790 -20.8442 -20.8141 -20.1992 -19.7012 -18.9390 -18.8683 -17.7923 -17.4416 -16.8529 -16.6074 -16.5294 -16.2879 -16.0912 -15.8966 -15.7520 -15.5395 -15.1303 -14.9825 -14.8593 -14.8488 -14.4876 -14.1562 -0.8991 -0.5282 -0.2796 0.3402 0.8532 1.5908 1.6518 2.0971 2.2734 4.1341 4.3482 4.5890 4.8251 5.6111 5.8684 6.0607 6.9279 8.0160 9.5621 9.6190 11.3217 16.7140 18.0255 18.1760 18.5265 18.7666 19.0932 19.6280 20.1725 20.7445 21.2284 21.4764 21.8676 22.1026 22.5361 22.7092 23.1146 23.3328 23.7351 24.5177 25.0525 25.7518 26.0363 27.0236 27.0680 27.4227 27.8243 27.9584 28.5260 28.5961 28.7191 29.0075 29.3824 29.7393 30.0955 30.5767 31.1619 31.4470 31.5743 31.9522 32.3918 33.3520 33.9054 34.1795 35.0748 35.5058 36.5678 37.9342 39.0187 41.4046 41.8241 42.1918 42.4338 43.0006 43.4993 43.6670 43.7719 43.7952 43.8517 43.9753 44.1356 44.3020 44.6183 44.6849 45.0636 45.3326 45.5006 45.8662 46.0609 46.2224 46.5645 47.0792 47.8421 48.4579 48.8101 49.0664 49.6826 52.5897 56.3909 60.5040 61.0104 61.6460 61.7478 63.3524 64.8658 65.3242 66.2995 67.8369 68.2020 68.6270 69.1030 69.5693 72.4463 73.8707 75.0944 77.0477 78.6578 84.3991 85.2791 85.5584 266.7653 683.4763 684.0936 687.0042 689.8109 692.9496 693.8474 886.6995 887.3378 895.4141 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.755015 -0.400987 -0.374281 -0.360884 -0.757841 0.525122 0.541457 0.460745 0.482395 0.470782 -0.865647 0.472056 -0.874074 0.512776 0.499054 0.516091 -0.838704 0.470740 -0.830704 0.465381 -0.829659 0.472962 0.488206 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2450 9.4010 9.3743 9.3609 8.7578 0.4749 0.4585 0.5393 0.5176 0.5292 8.8656 0.5279 8.8741 0.4872 0.5009 0.4839 8.8387 0.5293 8.8307 0.5346 8.8297 0.5270 0.5118 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 1.0000 0.7550 -0.4010 -0.3743 -0.3609 -0.7578 0.5251 0.5415 0.4607 0.4824 0.4708 -0.8656 0.4721 -0.8741 0.5128 0.4991 0.5161 -0.8387 0.4707 -0.8307 0.4654 -0.8297 0.4730 0.4882 3.5712 1.0122 1.0387 1.0556 1.8851 0.7479 0.7088 0.7713 0.7713 0.7626 1.7151 0.7628 1.7260 0.7603 0.7752 0.7597 1.7417 0.7634 1.7301 0.7763 1.7382 0.7605 0.7466 3.5712 1.0122 1.0387 1.0556 1.8851 0.7479 0.7088 0.7713 0.7713 0.7626 1.7151 0.7628 1.7260 0.7603 0.7752 0.7597 1.7417 0.7634 1.7301 0.7763 1.7382 0.7605 0.7466 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8271 0.9469 0.9977 0.7278 0.1410 0.3811 0.7344 0.5990 0.3213 0.7698 0.7126 0.7605 0.7587 0.5796 0.5152 0.5490 0.2424 0.1915 0.2065 0.7611 0.7493 0.7586 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007456897 -781.985259124316 -2.44123 1.29183 -1.14939 2.02506 -1.77010 0.25497 4.69934 -3.67280 1.02655 1.56202 3.97034 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3288,-.2287,-.5489;-.9602,-.593,-1.0003;.3972,1.1278,-.283;.6689,-.9709,.5598;1.2712,-.5049,-1.6926;-2.3228,.04,-.434;2.393,-.4595,-1.4685;4.2113,-1.6771,1.6976;-.9409,2.5267,.4714;-4.1325,-.4106,2.7531;3.6036,-.4426,-1.1637;4.0473,.3879,-1.3662;-3.0423,.6005,-.0434;-2.6179,1.5093,.2409;3.7269,-.6447,-.1843;-3.5117,.1229,.726;-1.8807,2.6933,.6261;-2.101,3.5194,.1844;3.7131,-.9285,1.3582;2.8096,-1.0268,1.6772;-4.2396,-.6189,1.8208;-5.1559,-.879,1.6886;1.0444,-1.2788,-2.2222; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.9179745021 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 1.930e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.049 sec 1 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 5 163.80260959999998 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