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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.4917,-1.5815,-.4834;-1.7981,-1.7745,-.0146;.2098,-.8182,.4773;.1692,-2.7539,-.7151;-.5697,-.814,-1.7653;.3404,-.744,-2.2699;-1.0224,.1115,-1.6902;2.8111,-1.3464,-.2222;2.3144,1.2351,1.6423;.578,-.307,2.1793;-1.6562,1.4328,-1.4438;-.9981,1.997,-.9803;1.6568,-.655,-2.8646;1.8698,-1.4526,-3.3549;-2.3586,1.2852,-.7932;2.3057,-.6081,-2.1014;2.5643,1.5252,.759;1.7736,1.9781,.4219;3.1711,-.6278,-.7488;2.9973,.1874,-.2198;.7967,.2483,2.9414;.9202,-.3419,3.6864;-3.0597,.4837,.9496;-2.6719,-.381,.7383;-3.9921,.3295,1.1107;-1.1747,2.1565,2.339;-.5517,1.547,2.7688;-1.9058,1.6031,2.0226;.0773,2.8088,.1381;.1403,3.7617,.0442;-.3898,2.6368,1.0047; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.0412000788 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 1.971e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.042 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.4917,-1.5815,-.4834;-1.7981,-1.7745,-.0146;.2098,-.8182,.4773;.1692,-2.7539,-.7151;-.5697,-.814,-1.7653;.3404,-.744,-2.2699;-1.0224,.1115,-1.6902;2.8111,-1.3464,-.2222;2.3144,1.2351,1.6423;.578,-.307,2.1793;-1.6562,1.4328,-1.4438;-.9981,1.997,-.9803;1.6568,-.655,-2.8646;1.8698,-1.4526,-3.3549;-2.3586,1.2852,-.7932;2.3057,-.6081,-2.1014;2.5643,1.5252,.759;1.7736,1.9781,.4219;3.1711,-.6278,-.7488;2.9973,.1874,-.2198;.7967,.2483,2.9414;.9202,-.3419,3.6864;-3.0597,.4837,.9496;-2.6719,-.381,.7383;-3.9921,.3295,1.1107;-1.1747,2.1565,2.339;-.5517,1.547,2.7688;-1.9058,1.6031,2.0226;.0773,2.8088,.1381;.1403,3.7617,.0442;-.3898,2.6368,1.0047; -1010.55656312 1101.04120008 -2111.59776320 -3594.87816508 1483.28040188 -2015.00686603 1004.45030291 2.00607921 60.999963610556 60.999963610556 121.999927221112 -64.262972509756 -5.530071019438 -69.793043529194 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.3460 -11.0049 -10.8467 -10.5670 -10.5066 -10.3225 -10.2051 -9.9772 -9.8075 2.1417 2.9214 3.3750 3.5015 4.4033 5.0941 5.3876 5.5658 5.9546 6.4931 7.0563 7.2862 7.7034 8.1792 8.2447 8.6579 9.0242 9.1585 9.3215 9.7843 10.2778 10.6256 11.6215 12.6745 14.1330 15.0472 21.3305 22.0590 22.5399 22.7608 23.0219 23.4179 23.4890 23.9008 24.1539 24.4499 24.6174 24.7989 25.1127 25.4658 25.6556 25.9229 26.0820 26.3008 26.8938 27.2944 27.5926 27.7187 28.0751 28.2287 28.9247 29.2242 29.5298 29.8338 29.9860 30.3555 30.7141 31.0191 31.2397 31.6369 31.8639 32.1491 32.2881 32.5605 32.8344 32.9509 33.1666 33.4274 33.7085 34.1175 34.2789 34.5178 34.7806 35.0134 35.3411 35.8146 36.1165 36.3607 36.6560 36.8454 37.1224 37.5996 38.0843 38.7995 39.7641 40.9459 41.7257 42.2050 45.1555 45.9493 46.2696 46.7277 47.3377 47.5522 47.6230 47.7060 47.7647 47.8904 47.9455 48.0195 48.0404 48.1395 48.2302 48.3187 48.3965 48.4604 48.5641 48.5771 48.5924 48.8562 48.9191 49.0631 49.1083 49.1429 49.5224 49.7671 50.3693 51.2683 51.8390 52.3154 52.6254 52.8879 53.0259 53.4684 53.7746 53.9439 54.2692 54.6244 55.8337 57.2996 60.4961 66.5330 67.0449 67.2928 67.5207 67.9060 68.3913 68.6114 68.8676 69.1919 69.5223 69.6441 69.8367 73.1402 73.5826 73.7953 73.9945 74.3518 75.1846 75.8714 76.0028 77.2379 80.4203 83.2224 87.6822 88.9356 89.6285 270.4275 686.7009 689.7870 690.2343 691.5862 692.5486 694.0044 695.8306 695.9300 698.5849 890.4729 891.6624 899.4720 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.725127 -0.393182 -0.410213 -0.354242 -0.801615 0.520362 0.516509 0.431219 0.430144 0.460791 -0.885969 0.465622 -0.872625 0.436100 0.443678 0.478003 -0.875426 0.451006 -0.873551 0.468299 -0.864467 0.435551 -0.871702 0.474817 0.438464 -0.888143 0.450832 0.447752 -0.881762 0.434568 0.464052 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2749 9.3932 9.4102 9.3542 8.8016 0.4796 0.4835 0.5688 0.5699 0.5392 8.8860 0.5344 8.8726 0.5639 0.5563 0.5220 8.8754 0.5490 8.8736 0.5317 8.8645 0.5644 8.8717 0.5252 0.5615 8.8881 0.5492 0.5522 8.8818 0.5654 0.5359 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7251 -0.3932 -0.4102 -0.3542 -0.8016 0.5204 0.5165 0.4312 0.4301 0.4608 -0.8860 0.4656 -0.8726 0.4361 0.4437 0.4780 -0.8754 0.4510 -0.8736 0.4683 -0.8645 0.4356 -0.8717 0.4748 0.4385 -0.8881 0.4508 0.4478 -0.8818 0.4346 0.4641 3.6230 1.0231 0.9981 1.0580 1.8315 0.7487 0.7553 0.7997 0.8181 0.8011 1.6850 0.8063 1.6892 0.7918 0.8152 0.7969 1.6668 0.8133 1.6781 0.8063 1.6798 0.7931 1.6823 0.7881 0.7908 1.6668 0.8133 0.8141 1.6869 0.7927 0.8108 3.6230 1.0231 0.9981 1.0580 1.8315 0.7487 0.7553 0.7997 0.8181 0.8011 1.6850 0.8063 1.6892 0.7918 0.8152 0.7969 1.6668 0.8133 1.6781 0.8063 1.6798 0.7931 1.6823 0.7881 0.7908 1.6668 0.8133 0.8141 1.6869 0.7927 0.8108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8816 0.8540 1.0212 0.7653 0.1010 0.4962 0.5128 0.2469 0.2355 0.7876 0.7611 0.6987 0.6608 0.7270 0.1436 0.7889 0.6015 0.1930 0.7073 0.1574 0.1054 0.6476 0.7914 0.1079 0.6786 0.7892 0.7057 0.7165 0.2005 0.7903 0.6054 0 1 0 2 0 3 0 4 1 23 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 17 28 18 19 20 21 20 26 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013321830 -1010.459641117549 3.81101 -4.73279 -0.92178 17.15379 -16.89259 0.26120 4.41065 -3.20934 1.20131 1.53657 3.90565 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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.4909,-1.58,-.4822;-1.7981,-1.7761,-.0159;.2068,-.8145,.4795;.1732,-2.7506,-.7135;-.5691,-.8133,-1.7644;.3403,-.7447,-2.2705;-1.021,.1124,-1.6907;2.8104,-1.3462,-.2228;2.3148,1.2349,1.6423;.5755,-.3075,2.1807;-1.656,1.4332,-1.4455;-.9984,1.9968,-.9807;1.6562,-.6554,-2.8656;1.8699,-1.4538,-3.3545;-2.3588,1.2858,-.7957;2.3047,-.6084,-2.1022;2.565,1.5247,.7589;1.7744,1.9783,.4221;3.17,-.6285,-.7495;2.9971,.187,-.2202;.8005,.2476,2.9413;.9208,-.3421,3.6874;-3.061,.4832,.9493;-2.6732,-.3821,.7398;-3.9937,.3298,1.1107;-1.1743,2.1559,2.3388;-.552,1.5458,2.7686;-1.9053,1.6024,2.0222;.0774,2.809,.1386;.1408,3.7619,.0448;-.3903,2.6365,1.0051; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.0614869442 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 1.973e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.069 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.4909,-1.58,-.4822;-1.7981,-1.7761,-.0159;.2068,-.8145,.4795;.1732,-2.7506,-.7135;-.5691,-.8133,-1.7644;.3403,-.7447,-2.2705;-1.021,.1124,-1.6907;2.8104,-1.3462,-.2228;2.3148,1.2349,1.6423;.5755,-.3075,2.1807;-1.656,1.4332,-1.4455;-.9984,1.9968,-.9807;1.6562,-.6554,-2.8656;1.8699,-1.4538,-3.3545;-2.3588,1.2858,-.7957;2.3047,-.6084,-2.1022;2.565,1.5247,.7589;1.7744,1.9783,.4221;3.17,-.6285,-.7495;2.9971,.187,-.2202;.8005,.2476,2.9413;.9208,-.3421,3.6874;-3.061,.4832,.9493;-2.6732,-.3821,.7398;-3.9937,.3298,1.1107;-1.1743,2.1559,2.3388;-.552,1.5458,2.7686;-1.9053,1.6024,2.0222;.0774,2.809,.1386;.1408,3.7619,.0448;-.3903,2.6365,1.0051; -1010.55652133 1101.06148694 -2111.61800827 -3594.92069310 1483.30268483 -2015.00647689 1004.44995556 2.00607951 60.999967668393 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22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.4898,-1.5768,-.4798;-1.7983,-1.7808,-.0189;.1979,-.8063,.4853;.1831,-2.743,-.7083;-.5677,-.8117,-1.7625;.3405,-.7445,-2.271;-1.0199,.1137,-1.6918;2.8086,-1.3458,-.2238;2.3175,1.2333,1.6408;.5799,-.3099,2.1827;-1.6555,1.4349,-1.4491;-.999,1.9977,-.9822;1.6551,-.657,-2.8681;1.8696,-1.4574,-3.3537;-2.3591,1.2874,-.8007;2.3032,-.6093,-2.1043;2.5673,1.5248,.7576;1.7755,1.9776,.4221;3.1676,-.6292,-.7511;2.9958,.1868,-.2215;.8003,.2456,2.9444;.9232,-.3441,3.6902;-3.0633,.4814,.9499;-2.6777,-.3845,.7392;-3.9967,.3307,1.1107;-1.175,2.1551,2.3376;-.5526,1.5462,2.7689;-1.9047,1.5997,2.0212;.0773,2.8094,.1394;.1413,3.7624,.0464;-.3891,2.6356,1.0066; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.0303038545 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 1.975e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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 4 211.8008096 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H O H O H O H H O H H O H H 4.2744 9.3937 9.4103 9.3546 8.8015 0.4797 0.4834 0.5686 0.5699 0.5392 8.8853 0.5345 8.8722 0.5640 0.5565 0.5220 8.8751 0.5491 8.8738 0.5318 8.8647 0.5647 8.8713 0.5254 0.5617 8.8878 0.5493 0.5522 8.8819 0.5656 0.5358 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7256 -0.3937 -0.4103 -0.3546 -0.8015 0.5203 0.5166 0.4314 0.4301 0.4608 -0.8853 0.4655 -0.8722 0.4360 0.4435 0.4780 -0.8751 0.4509 -0.8738 0.4682 -0.8647 0.4353 -0.8713 0.4746 0.4383 -0.8878 0.4507 0.4478 -0.8819 0.4344 0.4642 3.6225 1.0223 0.9980 1.0576 1.8313 0.7488 0.7553 0.7995 0.8181 0.8011 1.6856 0.8064 1.6899 0.7919 0.8151 0.7969 1.6673 0.8133 1.6778 0.8064 1.6792 0.7933 1.6820 0.7881 0.7910 1.6671 0.8134 0.8140 1.6866 0.7929 0.8105 3.6225 1.0223 0.9980 1.0576 1.8313 0.7488 0.7553 0.7995 0.8181 0.8011 1.6856 0.8064 1.6899 0.7919 0.8151 0.7969 1.6673 0.8133 1.6778 0.8064 1.6792 0.7933 1.6820 0.7881 0.7910 1.6671 0.8134 0.8140 1.6866 0.7929 0.8105 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8819 0.8536 1.0202 0.7655 0.1001 0.4958 0.5131 0.2474 0.2353 0.7874 0.7612 0.6984 0.6611 0.7281 0.1434 0.7891 0.6018 0.1928 0.7074 0.1578 0.1054 0.6473 0.7916 0.1075 0.6795 0.7893 0.7062 0.7164 0.2005 0.7904 0.6051 0 1 0 2 0 3 0 4 1 23 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 17 28 18 19 20 21 20 26 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013319991 -1010.459618726949 3.80068 -4.72499 -0.92432 17.10422 -16.84958 0.25464 4.38372 -3.18436 1.19936 1.53547 3.90286 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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.489,-1.5731,-.4765;-1.7989,-1.7873,-.0237;.1848,-.7976,.4946;.1964,-2.7333,-.7005;-.5651,-.8091,-1.7597;.342,-.7441,-2.2709;-1.018,.1159,-1.692;2.8056,-1.3465,-.2257;2.3185,1.2315,1.6401;.58,-.3107,2.187;-1.6543,1.4383,-1.453;-.9989,2.0008,-.9843;1.6543,-.6593,-2.8719;1.868,-1.4623,-3.3534;-2.3593,1.2905,-.8061;2.3022,-.6103,-2.1079;2.5682,1.523,.7568;1.7768,1.9772,.4223;3.1644,-.6293,-.7534;2.9934,.1867,-.2236;.8062,.2445,2.9473;.9274,-.3447,3.6936;-3.0657,.4794,.9487;-2.6826,-.3872,.7375;-3.9991,.331,1.1112;-1.1747,2.152,2.3367;-.5523,1.5438,2.7687;-1.9036,1.5957,2.0197;.0784,2.8093,.1407;.1424,3.7622,.0482;-.3919,2.6348,1.0058; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.0700061747 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 1.977e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.489,-1.5731,-.4765;-1.7989,-1.7873,-.0237;.1848,-.7976,.4946;.1964,-2.7333,-.7005;-.5651,-.8091,-1.7597;.342,-.7441,-2.2709;-1.018,.1159,-1.692;2.8056,-1.3465,-.2257;2.3185,1.2315,1.6401;.58,-.3107,2.187;-1.6543,1.4383,-1.453;-.9989,2.0008,-.9843;1.6543,-.6593,-2.8719;1.868,-1.4623,-3.3534;-2.3593,1.2905,-.8061;2.3022,-.6103,-2.1079;2.5682,1.523,.7568;1.7768,1.9772,.4223;3.1644,-.6293,-.7534;2.9934,.1867,-.2236;.8062,.2445,2.9473;.9274,-.3447,3.6936;-3.0657,.4794,.9487;-2.6826,-.3872,.7375;-3.9991,.331,1.1112;-1.1747,2.152,2.3367;-.5523,1.5438,2.7687;-1.9036,1.5957,2.0197;.0784,2.8093,.1407;.1424,3.7622,.0482;-.3919,2.6348,1.0058; -1010.55626839 1101.07000617 -2111.62627457 -3594.94681511 1483.32054054 -2015.00210405 1004.44583566 2.00608339 60.999984554088 60.999984554088 121.999969108176 -64.262337371017 -5.529818568277 -69.792155939294 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.3472 -11.0010 -10.8322 -10.5641 -10.5084 -10.3290 -10.2102 -9.9763 -9.8065 2.1440 2.9189 3.3768 3.5049 4.4041 5.0815 5.3933 5.5539 5.9499 6.4921 7.0405 7.2853 7.6950 8.1665 8.2336 8.6509 9.0135 9.1698 9.3326 9.7897 10.2622 10.6228 11.6391 12.6555 14.1516 15.0369 21.3321 22.0502 22.5560 22.7707 23.0344 23.4228 23.4815 23.8894 24.1764 24.4458 24.6379 24.8093 25.1034 25.4657 25.6661 25.9376 26.1035 26.3101 26.8988 27.3139 27.5773 27.7041 28.0537 28.2243 28.9265 29.2505 29.5215 29.8307 29.9740 30.3570 30.6956 31.0267 31.2431 31.6177 31.8534 32.1656 32.2916 32.5750 32.8455 32.9454 33.1533 33.4458 33.7115 34.1139 34.2455 34.5509 34.7794 35.0159 35.3325 35.7675 36.0859 36.3389 36.6435 36.8374 37.0973 37.5950 38.1052 38.7865 39.7363 40.9271 41.7601 42.2076 45.1501 45.8885 46.2871 46.7356 47.3413 47.5533 47.6335 47.7324 47.7788 47.8884 47.9496 48.0172 48.0510 48.1467 48.2243 48.3243 48.3878 48.4541 48.5641 48.5720 48.5919 48.8546 48.9050 49.0483 49.1164 49.1427 49.5160 49.7624 50.3661 51.2637 51.8340 52.3158 52.6325 52.9039 53.0162 53.4587 53.7644 53.9398 54.2600 54.6292 55.9297 57.2857 60.5051 66.5478 67.0297 67.2232 67.5682 67.8667 68.3780 68.6084 68.8091 69.1733 69.5346 69.6505 69.8275 73.1626 73.5239 73.7476 73.9110 74.3072 75.2008 75.9224 76.0112 77.2586 80.4565 83.2290 87.6374 88.9055 89.6289 270.4056 686.7073 689.7558 690.2453 691.5630 692.5077 693.9891 695.8353 695.9222 698.5745 890.4724 891.6765 899.4587 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.725988 -0.393755 -0.410293 -0.355273 -0.801630 0.520316 0.516577 0.431409 0.430369 0.460809 -0.884741 0.465409 -0.872019 0.436021 0.443285 0.477936 -0.875278 0.450975 -0.873927 0.468342 -0.864725 0.435137 -0.871169 0.474508 0.438298 -0.887581 0.450524 0.447820 -0.881907 0.434250 0.464322 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2740 9.3938 9.4103 9.3553 8.8016 0.4797 0.4834 0.5686 0.5696 0.5392 8.8847 0.5346 8.8720 0.5640 0.5567 0.5221 8.8753 0.5490 8.8739 0.5317 8.8647 0.5649 8.8712 0.5255 0.5617 8.8876 0.5495 0.5522 8.8819 0.5657 0.5357 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7260 -0.3938 -0.4103 -0.3553 -0.8016 0.5203 0.5166 0.4314 0.4304 0.4608 -0.8847 0.4654 -0.8720 0.4360 0.4433 0.4779 -0.8753 0.4510 -0.8739 0.4683 -0.8647 0.4351 -0.8712 0.4745 0.4383 -0.8876 0.4505 0.4478 -0.8819 0.4343 0.4643 3.6221 1.0221 0.9980 1.0568 1.8311 0.7488 0.7554 0.7995 0.8180 0.8010 1.6862 0.8066 1.6904 0.7919 0.8150 0.7969 1.6673 0.8133 1.6777 0.8063 1.6790 0.7935 1.6817 0.7880 0.7910 1.6673 0.8136 0.8140 1.6865 0.7930 0.8103 3.6221 1.0221 0.9980 1.0568 1.8311 0.7488 0.7554 0.7995 0.8180 0.8010 1.6862 0.8066 1.6904 0.7919 0.8150 0.7969 1.6673 0.8133 1.6777 0.8063 1.6790 0.7935 1.6817 0.7880 0.7910 1.6673 0.8136 0.8140 1.6865 0.7930 0.8103 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8827 0.8536 1.0189 0.7656 0.4952 0.5133 0.2479 0.2351 0.7873 0.7609 0.6981 0.6612 0.7289 0.1435 0.7891 0.6018 0.1927 0.7074 0.1581 0.1053 0.6470 0.7918 0.1074 0.6803 0.7894 0.7065 0.7164 0.2004 0.7905 0.6050 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 11 28 12 13 12 15 15 18 16 17 16 19 17 28 18 19 20 21 20 26 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013320093 -1010.459599126911 3.79023 -4.72448 -0.93425 17.06939 -16.81661 0.25277 4.35053 -3.15549 1.19504 1.53780 3.90878 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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.4892,-1.5711,-.4723;-1.8008,-1.794,-.0305;.1707,-.7941,.507;.2075,-2.7259,-.6925;-.561,-.806,-1.7552;.3449,-.7447,-2.2693;-1.0136,.1193,-1.6897;2.8016,-1.3478,-.2297;2.3181,1.2299,1.6392;.5791,-.3095,2.1927;-1.6536,1.4422,-1.4559;-.9985,2.0048,-.9867;1.6537,-.6609,-2.8758;1.8649,-1.4662,-3.3547;-2.3599,1.2947,-.8104;2.3023,-.6106,-2.1124;2.5665,1.5212,.7557;1.7756,1.9768,.4224;3.1608,-.6288,-.756;2.9905,.1862,-.2249;.8136,.2458,2.9504;.9333,-.3425,3.6975;-3.0681,.4781,.9439;-2.6862,-.389,.7343;-4.0005,.3302,1.1112;-1.1751,2.1475,2.3345;-.5515,1.5415,2.7681;-1.9023,1.5896,2.0165;.0776,2.8102,.1397;.1421,3.7636,.052;-.3869,2.6317,1.007; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.1048624690 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 1.977e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.046 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 4 211.8008096 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H O H O H O H H O H H O H H 4.2737 9.3933 9.4102 9.3562 8.8020 0.4798 0.4835 0.5685 0.5693 0.5392 8.8846 0.5345 8.8718 0.5640 0.5566 0.5221 8.8755 0.5492 8.8742 0.5315 8.8648 0.5649 8.8709 0.5255 0.5617 8.8875 0.5498 0.5522 8.8819 0.5657 0.5357 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7263 -0.3933 -0.4102 -0.3562 -0.8020 0.5202 0.5165 0.4315 0.4307 0.4608 -0.8846 0.4655 -0.8718 0.4360 0.4434 0.4779 -0.8755 0.4508 -0.8742 0.4685 -0.8648 0.4351 -0.8709 0.4745 0.4383 -0.8875 0.4502 0.4478 -0.8819 0.4343 0.4643 3.6219 1.0225 0.9979 1.0557 1.8303 0.7490 0.7556 0.7994 0.8178 0.8010 1.6865 0.8064 1.6909 0.7919 0.8148 0.7969 1.6671 0.8134 1.6773 0.8061 1.6791 0.7935 1.6819 0.7879 0.7909 1.6672 0.8139 0.8141 1.6865 0.7929 0.8103 3.6219 1.0225 0.9979 1.0557 1.8303 0.7490 0.7556 0.7994 0.8178 0.8010 1.6865 0.8064 1.6909 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26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.4906,-1.5744,-.4707;-1.8026,-1.796,-.0333;.169,-.8031,.5127;.2046,-2.7298,-.6929;-.5585,-.8048,-1.7517;.3473,-.7443,-2.2664;-1.0111,.1206,-1.6851;2.7997,-1.3483,-.2324;2.3157,1.2295,1.6391;.5817,-.3081,2.1947;-1.6521,1.4435,-1.454;-.9975,2.0076,-.9856;1.6541,-.6604,-2.8762;1.8623,-1.465,-3.3572;-2.3597,1.2968,-.8095;2.3041,-.6102,-2.1141;2.5639,1.521,.7556;1.7734,1.9765,.4216;3.16,-.6282,-.7567;2.9887,.1861,-.225;.8147,.249,2.9515;.9369,-.3382,3.6991;-3.0671,.4785,.9405;-2.6859,-.3884,.7297;-3.9991,.3302,1.1095;-1.1748,2.145,2.334;-.5503,1.5404,2.7684;-1.9013,1.587,2.0149;.0783,2.8117,.1392;.1422,3.7653,.0531;-.3903,2.6325,1.0038; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.0538987777 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 1.973e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.039 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 4 211.8008096 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23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.4919,-1.5822,-.4722;-1.8035,-1.7947,-.0316;.1805,-.8223,.5112;.1908,-2.7429,-.7039;-.5576,-.8049,-1.7492;.3482,-.7408,-2.2628;-1.0122,.1194,-1.6796;2.7999,-1.3484,-.2318;2.3116,1.2321,1.6398;.5827,-.307,2.1946;-1.6507,1.4422,-1.449;-.9969,2.0091,-.9827;1.6549,-.6582,-2.8736;1.8607,-1.46,-3.3603;-2.3583,1.296,-.8044;2.3065,-.6105,-2.1127;2.56,1.5207,.7554;1.7716,1.9793,.4207;3.1615,-.6288,-.7552;2.9877,.186,-.2251;.8122,.2537,2.9498;.9384,-.331,3.6988;-3.0638,.4796,.9386;-2.6833,-.3873,.725;-3.9962,.3313,1.106;-1.1751,2.1457,2.334;-.5499,1.5414,2.7676;-1.9016,1.5881,2.0142;.0779,2.8138,.1386;.1417,3.7674,.0527;-.3901,2.6352,1.0033; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.8854409442 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 1.968e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.042 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 4 211.8008096 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26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.4918,-1.5858,-.475;-1.8033,-1.7907,-.0279;.1917,-.8317,.5057;.1808,-2.7508,-.7134;-.5587,-.8056,-1.75;.3471,-.7418,-2.2633;-1.0114,.1195,-1.679;2.8014,-1.3486,-.229;2.3112,1.2331,1.6385;.5841,-.3083,2.193;-1.6511,1.4405,-1.4466;-.9966,2.007,-.981;1.655,-.6557,-2.8714;1.8618,-1.456,-3.3603;-2.3574,1.2941,-.8005;2.306,-.6104,-2.1098;2.5603,1.5227,.7546;1.7705,1.9786,.419;3.1628,-.6298,-.7531;2.9894,.1852,-.223;.8082,.2548,2.9481;.9374,-.3281,3.6981;-3.063,.48,.9393;-2.6812,-.3871,.7276;-3.9958,.3315,1.1046;-1.1759,2.1485,2.3343;-.5508,1.5434,2.767;-1.9023,1.5908,2.0147;.0777,2.8156,.1395;.1408,3.769,.0515;-.3914,2.638,1.004; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.6658010731 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 1.969e-02 Time for diagonalization 0.016 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 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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1.6666 0.8132 1.6775 0.8063 1.6804 0.7931 1.6824 0.7879 0.7908 1.6665 0.8134 0.8142 1.6868 0.7927 0.8105 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8835 0.8546 1.0188 0.7645 0.4948 0.5125 0.2485 0.2361 0.7871 0.7602 0.6985 0.6607 0.7277 0.1437 0.7889 0.6015 0.1929 0.7073 0.1580 0.1054 0.6470 0.7914 0.1079 0.6796 0.7892 0.7057 0.7163 0.2004 0.7903 0.6052 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 11 28 12 13 12 15 15 18 16 17 16 19 17 28 18 19 20 21 20 26 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013313943 -1010.459663716904 3.82845 -4.75230 -0.92385 17.21885 -16.94246 0.27639 4.36065 -3.15000 1.21065 1.54776 3.93409 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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.491,-1.5855,-.4769;-1.8022,-1.7898,-.0261;.1942,-.8303,.5022;.1804,-2.751,-.7158;-.56,-.8061,-1.7517;.3459,-.7416,-2.2648;-1.013,.1189,-1.681;2.8017,-1.3484,-.2268;2.3119,1.2334,1.638;.5827,-.3098,2.1923;-1.6514,1.4402,-1.4471;-.9973,2.0064,-.9809;1.655,-.656,-2.8711;1.8639,-1.457,-3.3578;-2.3572,1.2929,-.8007;2.3049,-.6099,-2.1086;2.5617,1.5226,.7541;1.7725,1.9801,.4193;3.1634,-.6309,-.7524;2.9899,.185,-.2236;.8082,.2536,2.9467;.9363,-.3283,3.6975;-3.0633,.4791,.9416;-2.6817,-.3881,.7297;-3.9966,.3316,1.105;-1.1763,2.1504,2.3346;-.5517,1.5443,2.7668;-1.9032,1.5927,2.0157;.0774,2.8157,.1406;.1412,3.769,.0513;-.3907,2.6386,1.006; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.5855332379 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 1.972e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.037 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 4 211.8008096 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22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 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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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.5855332379 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 1.972e-02 Time for diagonalization 0.016 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 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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