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:.8436,-1.5606,-.3325;1.4809,-2.5978,.2817;1.5749,-1.0248,-1.398;-.4245,-1.9231,-.792;.7174,-.4299,.6835;.0437,-.5365,1.4763;.5712,.4887,.2863;-2.5443,1.6887,.8318;3.1953,-.081,-.8214;-2.3263,-2.2656,.4476;.2633,1.9239,-.2567;1.1295,2.4175,-.2105;-1.0093,-.4969,2.4813;-1.7481,-1.0296,2.0952;-.3638,2.2968,.3862;-1.3364,.4146,2.4844;3.8049,.4541,-.2964;3.8643,-.01,.5418;-1.9387,2.1163,1.4747;-2.4217,2.8368,1.8817;-2.89,-1.7432,1.0262;-3.1648,-.986,.4846;-3.2717,.6982,-.418;-4.1049,.9381,-.828;-2.5881,.6841,-1.147;-1.3634,.7553,-2.201;-.6871,1.2689,-1.7234;-.9785,-.12,-2.3044;2.6687,2.8883,-.0876;3.1655,2.0384,-.1254;3.0182,3.4296,-.7976; 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 1091.0712881413 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 1.866e-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 0.029 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:.8436,-1.5606,-.3325;1.4809,-2.5978,.2817;1.5749,-1.0248,-1.398;-.4245,-1.9231,-.792;.7174,-.4299,.6835;.0437,-.5365,1.4763;.5712,.4887,.2863;-2.5443,1.6887,.8318;3.1953,-.081,-.8214;-2.3263,-2.2656,.4476;.2633,1.9239,-.2567;1.1295,2.4175,-.2105;-1.0093,-.4969,2.4813;-1.7481,-1.0296,2.0952;-.3638,2.2968,.3862;-1.3364,.4146,2.4844;3.8049,.4541,-.2964;3.8643,-.01,.5418;-1.9387,2.1163,1.4747;-2.4217,2.8368,1.8817;-2.89,-1.7432,1.0262;-3.1648,-.986,.4846;-3.2717,.6982,-.418;-4.1049,.9381,-.828;-2.5881,.6841,-1.147;-1.3634,.7553,-2.201;-.6871,1.2689,-1.7234;-.9785,-.12,-2.3044;2.6687,2.8883,-.0876;3.1655,2.0384,-.1254;3.0182,3.4296,-.7976; -1010.55628622 1091.07128814 -2101.62757437 -3574.73424290 1473.10666853 -2014.98754976 1004.43126354 2.00609800 61.000040560142 61.000040560142 122.000081120285 -64.260756178512 -5.530527816745 -69.791283995257 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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-11.2193 -11.0776 -10.9200 -10.7824 -10.6220 -10.5090 -10.4320 -10.3580 -10.0293 2.0236 3.0124 3.3722 3.9215 3.9994 4.2330 5.1136 5.7742 6.0979 6.6067 7.1947 7.4676 7.6056 7.9177 8.1164 8.5251 8.6854 9.1419 9.2844 9.4073 9.7984 10.9991 11.4150 13.6576 14.3388 15.3948 21.0735 22.0860 22.3954 22.5636 22.6460 22.8194 23.3487 23.6977 24.0516 24.2822 24.5658 24.7402 25.0287 25.2757 25.8462 25.9648 26.4077 26.5201 26.6262 27.1370 27.5446 27.8001 28.1366 28.3757 28.8892 29.1086 29.6320 30.0168 30.2387 30.4235 30.5907 30.8992 31.1924 31.3471 31.6106 31.6424 32.2130 32.3023 32.5228 32.9961 33.2290 33.2948 33.8597 34.0468 34.1400 34.6933 35.0671 35.2682 35.4860 35.8830 36.3457 36.5616 36.9133 37.1408 37.1655 37.6333 38.6173 38.8451 40.1273 40.2829 41.8097 42.1404 45.4277 45.6391 45.8889 46.4400 47.3713 47.3951 47.5419 47.5922 47.6853 47.7092 47.7616 47.8416 47.9289 48.0381 48.0690 48.1219 48.2377 48.3507 48.4268 48.5101 48.6126 48.6667 48.9057 48.9619 49.0415 49.1013 49.3176 49.4685 50.2629 50.8382 51.0394 51.8635 52.4853 52.6711 52.7409 52.9441 53.2783 53.7663 54.5044 54.5752 55.6667 57.2803 59.6171 66.2119 66.4299 66.7257 66.8357 68.1718 68.3831 68.6524 68.7009 69.1022 69.5870 69.8316 70.3516 72.5991 72.9640 73.1271 73.4237 74.0987 74.4301 75.4348 75.8121 76.3242 79.8781 82.1415 88.7805 89.2773 89.8671 270.2898 686.0818 688.6976 690.8645 691.7088 692.1596 694.1955 695.0875 695.7351 698.4822 890.8830 891.9779 900.5604 -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 0.734407 -0.344271 -0.403698 -0.399078 -0.823316 0.512022 0.498192 0.459490 0.467769 0.443628 -0.924120 0.479280 -0.883407 0.463979 0.458486 0.442676 -0.854074 0.441639 -0.877349 0.433067 -0.862827 0.444271 -0.886872 0.436067 0.470220 -0.868961 0.463782 0.457880 -0.871041 0.464140 0.428018 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 4.2656 9.3443 9.4037 9.3991 8.8233 0.4880 0.5018 0.5405 0.5322 0.5564 8.9241 0.5207 8.8834 0.5360 0.5415 0.5573 8.8541 0.5584 8.8773 0.5669 8.8628 0.5557 8.8869 0.5639 0.5298 8.8690 0.5362 0.5421 8.8710 0.5359 0.5720 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 0.7344 -0.3443 -0.4037 -0.3991 -0.8233 0.5120 0.4982 0.4595 0.4678 0.4436 -0.9241 0.4793 -0.8834 0.4640 0.4585 0.4427 -0.8541 0.4416 -0.8773 0.4331 -0.8628 0.4443 -0.8869 0.4361 0.4702 -0.8690 0.4638 0.4579 -0.8710 0.4641 0.4280 3.6178 1.0774 1.0029 1.0091 1.8037 0.7613 0.7788 0.8097 0.7928 0.7993 1.6709 0.7998 1.6902 0.8112 0.8051 0.8150 1.6944 0.7873 1.6702 0.7954 1.6859 0.8179 1.6786 0.7920 0.8050 1.6966 0.7998 0.7862 1.6726 0.8081 0.7980 3.6178 1.0774 1.0029 1.0091 1.8037 0.7613 0.7788 0.8097 0.7928 0.7993 1.6709 0.7998 1.6902 0.8112 0.8051 0.8150 1.6944 0.7873 1.6702 0.7954 1.6859 0.8179 1.6786 0.7920 0.8050 1.6966 0.7998 0.7862 1.6726 0.8081 0.7980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0446 0.8774 0.9116 0.7001 0.4933 0.5495 0.2620 0.2169 0.6609 0.1440 0.7100 0.7651 0.6015 0.6936 0.1042 0.1931 0.6438 0.7314 0.1670 0.1066 0.7866 0.1553 0.7932 0.7139 0.1020 0.7898 0.6042 0.1981 0.6943 0.7548 0.6519 0.7974 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 20 10 11 10 14 10 26 11 28 12 13 12 15 13 20 14 18 16 17 16 29 18 19 20 21 21 22 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013569855 -1010.459793818526 -10.15097 8.81658 -1.33438 19.63582 -16.97239 2.66343 4.73491 -4.91495 -0.18005 2.98443 7.58583 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:.8448,-1.5589,-.3329;1.4843,-2.594,.2827;1.5749,-1.0241,-1.3998;-.423,-1.925,-.7907;.7172,-.4277,.6823;.0436,-.536,1.4749;.5681,.4897,.2836;-2.5429,1.6917,.8289;3.1954,-.0815,-.8207;-2.327,-2.2672,.449;.2635,1.9258,-.2568;1.1291,2.421,-.2123;-1.0086,-.4979,2.4811;-1.7456,-1.0331,2.0945;-.3635,2.2982,.3868;-1.3381,.4129,2.4856;3.8041,.4525,-.293;3.861,-.0122,.5453;-1.9381,2.1145,1.4764;-2.4202,2.8364,1.8831;-2.8907,-1.7429,1.0261;-3.1652,-.9873,.4816;-3.2715,.6974,-.4174;-4.1064,.9374,-.8249;-2.5895,.6885,-1.1484;-1.3641,.7554,-2.2022;-.6872,1.2681,-1.7248;-.9821,-.1226,-2.3027;2.6701,2.8882,-.0886;3.1683,2.0385,-.1228;3.019,3.4275,-.8004; 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 1091.0139264710 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 1.862e-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 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:.8448,-1.5589,-.3329;1.4843,-2.594,.2827;1.5749,-1.0241,-1.3998;-.423,-1.925,-.7907;.7172,-.4277,.6823;.0436,-.536,1.4749;.5681,.4897,.2836;-2.5429,1.6917,.8289;3.1954,-.0815,-.8207;-2.327,-2.2672,.449;.2635,1.9258,-.2568;1.1291,2.421,-.2123;-1.0086,-.4979,2.4811;-1.7456,-1.0331,2.0945;-.3635,2.2982,.3868;-1.3381,.4129,2.4856;3.8041,.4525,-.293;3.861,-.0122,.5453;-1.9381,2.1145,1.4764;-2.4202,2.8364,1.8831;-2.8907,-1.7429,1.0261;-3.1652,-.9873,.4816;-3.2715,.6974,-.4174;-4.1064,.9374,-.8249;-2.5895,.6885,-1.1484;-1.3641,.7554,-2.2022;-.6872,1.2681,-1.7248;-.9821,-.1226,-2.3027;2.6701,2.8882,-.0886;3.1683,2.0385,-.1228;3.019,3.4275,-.8004; -1010.55628292 1091.01392647 -2101.57020939 -3574.63004325 1473.05983386 -2014.97903685 1004.42275393 2.00610652 61.000040637422 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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:.8458,-1.5576,-.3333;1.4866,-2.5915,.283;1.5755,-1.0232,-1.4008;-.4214,-1.9258,-.7909;.7172,-.4259,.6812;.0437,-.5349,1.4738;.5683,.4918,.2826;-2.5442,1.6876,.8346;3.1956,-.0813,-.8192;-2.3277,-2.2684,.4478;.2635,1.9272,-.2583;1.1296,2.4215,-.2131;-1.0086,-.4993,2.4802;-1.7466,-1.0331,2.0935;-.3628,2.2992,.3862;-1.3372,.4119,2.4865;3.8038,.4511,-.289;3.8569,-.0139,.5495;-1.9365,2.1164,1.4756;-2.4199,2.8365,1.8841;-2.891,-1.744,1.0252;-3.1637,-.9871,.4812;-3.2719,.6991,-.4166;-4.1068,.9383,-.8246;-2.5899,.6867,-1.1477;-1.3659,.7554,-2.2029;-.6881,1.2685,-1.7273;-.9851,-.1236,-2.3019;2.6714,2.8885,-.0901;3.1689,2.038,-.1219;3.0203,3.4253,-.8037; 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 1090.9396917367 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 1.863e-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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H O H O H H H O H O H O H O H H O H H O H H 4.2660 9.3444 9.4037 9.3991 8.8234 0.4880 0.5017 0.5405 0.5322 0.5565 8.9240 0.5208 8.8833 0.5360 0.5415 0.5574 8.8541 0.5582 8.8773 0.5670 8.8627 0.5558 8.8868 0.5640 0.5299 8.8686 0.5361 0.5421 8.8710 0.5358 0.5721 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 0.7340 -0.3444 -0.4037 -0.3991 -0.8234 0.5120 0.4983 0.4595 0.4678 0.4435 -0.9240 0.4792 -0.8833 0.4640 0.4585 0.4426 -0.8541 0.4418 -0.8773 0.4330 -0.8627 0.4442 -0.8868 0.4360 0.4701 -0.8686 0.4639 0.4579 -0.8710 0.4642 0.4279 3.6185 1.0771 1.0030 1.0091 1.8036 0.7613 0.7787 0.8096 0.7928 0.7993 1.6710 0.7999 1.6903 0.8112 0.8051 0.8150 1.6944 0.7873 1.6701 0.7955 1.6860 0.8180 1.6787 0.7921 0.8051 1.6970 0.7997 0.7862 1.6726 0.8081 0.7981 3.6185 1.0771 1.0030 1.0091 1.8036 0.7613 0.7787 0.8096 0.7928 0.7993 1.6710 0.7999 1.6903 0.8112 0.8051 0.8150 1.6944 0.7873 1.6701 0.7955 1.6860 0.8180 1.6787 0.7921 0.8051 1.6970 0.7997 0.7862 1.6726 0.8081 0.7981 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0444 0.8776 0.9117 0.7004 0.4933 0.5490 0.2619 0.2173 0.6610 0.1439 0.7099 0.7654 0.6018 0.6935 0.1037 0.1929 0.6438 0.7315 0.1669 0.1066 0.7863 0.1553 0.7933 0.7138 0.1022 0.7898 0.6041 0.1983 0.6946 0.7547 0.6520 0.7975 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 20 10 11 10 14 10 26 11 28 12 13 12 15 13 20 14 18 16 17 16 29 18 19 20 21 21 22 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013566916 -1010.459795732217 -10.18424 8.83495 -1.34929 19.60983 -16.95473 2.65509 4.73933 -4.91857 -0.17924 2.98366 7.58386 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:.8468,-1.5569,-.3341;1.4878,-2.5906,.2826;1.5766,-1.022,-1.4011;-.4199,-1.9258,-.7925;.717,-.4248,.6798;.0438,-.534,1.4725;.57,.494,.2824;-2.5422,1.69,.8333;3.1963,-.0814,-.8164;-2.3279,-2.2694,.4458;.2631,1.928,-.26;1.13,2.4207,-.2128;-1.0085,-.5006,2.4791;-1.7479,-1.0323,2.0926;-.3635,2.3001,.3841;-1.3354,.411,2.4871;3.8032,.4501,-.2843;3.8524,-.0148,.5543;-1.9361,2.1152,1.4778;-2.4186,2.8364,1.8851;-2.8904,-1.7455,1.0242;-3.1629,-.9874,.4819;-3.2724,.6991,-.4149;-4.1074,.9385,-.8223;-2.5908,.6869,-1.1463;-1.3683,.7539,-2.2026;-.6905,1.2694,-1.7297;-.9858,-.1239,-2.3012;2.6721,2.8887,-.0917;3.1678,2.0374,-.1224;3.0214,3.4235,-.8067; 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 1090.9543626821 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 1.864e-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 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:.8468,-1.5569,-.3341;1.4878,-2.5906,.2826;1.5766,-1.022,-1.4011;-.4199,-1.9258,-.7925;.717,-.4248,.6798;.0438,-.534,1.4725;.57,.494,.2824;-2.5422,1.69,.8333;3.1963,-.0814,-.8164;-2.3279,-2.2694,.4458;.2631,1.928,-.26;1.13,2.4207,-.2128;-1.0085,-.5006,2.4791;-1.7479,-1.0323,2.0926;-.3635,2.3001,.3841;-1.3354,.411,2.4871;3.8032,.4501,-.2843;3.8524,-.0148,.5543;-1.9361,2.1152,1.4778;-2.4186,2.8364,1.8851;-2.8904,-1.7455,1.0242;-3.1629,-.9874,.4819;-3.2724,.6991,-.4149;-4.1074,.9385,-.8223;-2.5908,.6869,-1.1463;-1.3683,.7539,-2.2026;-.6905,1.2694,-1.7297;-.9858,-.1239,-2.3012;2.6721,2.8887,-.0917;3.1678,2.0374,-.1224;3.0214,3.4235,-.8067; -1010.55621726 1090.95436268 -2101.51057994 -3574.50296841 1472.99238847 -2014.97779908 1004.42158182 2.00610763 61.000051100396 61.000051100396 122.000102200792 -64.259472375956 -5.530368265834 -69.789840641790 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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-11.2182 -11.0766 -10.9229 -10.7830 -10.6263 -10.5119 -10.4310 -10.3522 -10.0305 2.0177 3.0135 3.3650 3.9131 3.9986 4.2288 5.1077 5.7636 6.0980 6.6043 7.1893 7.4576 7.5871 7.9117 8.1113 8.5232 8.6791 9.1384 9.2846 9.3965 9.7974 10.9967 11.4159 13.6602 14.3362 15.3964 21.0683 22.0897 22.3978 22.5640 22.6548 22.8211 23.3562 23.6953 24.0441 24.2796 24.5625 24.7355 25.0314 25.2743 25.8423 25.9574 26.4026 26.5171 26.6169 27.1358 27.5418 27.8019 28.1319 28.3763 28.8958 29.1063 29.6254 30.0123 30.2313 30.4114 30.5896 30.8984 31.1841 31.3415 31.6004 31.6386 32.2022 32.2953 32.5279 32.9935 33.2164 33.2973 33.8608 34.0403 34.1377 34.6817 35.0615 35.2630 35.4809 35.8829 36.3365 36.5584 36.9158 37.1469 37.1622 37.6266 38.6171 38.8374 40.0965 40.2855 41.8112 42.1446 45.4206 45.6448 45.8908 46.4360 47.3704 47.3946 47.5430 47.5901 47.6831 47.7100 47.7631 47.8434 47.9288 48.0381 48.0713 48.1268 48.2427 48.3439 48.4284 48.5123 48.6079 48.6666 48.9051 48.9626 49.0418 49.1000 49.3179 49.4649 50.2574 50.8322 51.0323 51.8611 52.4837 52.6581 52.7466 52.9333 53.2761 53.7833 54.5155 54.5630 55.6839 57.2680 59.6206 66.2018 66.3955 66.7221 66.8081 68.1694 68.3740 68.6405 68.6879 69.0909 69.5752 69.8319 70.3527 72.5703 72.9611 73.0931 73.4066 74.0746 74.4276 75.4467 75.7869 76.2817 79.8900 82.1481 88.7832 89.2738 89.8605 270.2881 686.0699 688.6884 690.8529 691.6891 692.1525 694.1834 695.0819 695.7146 698.4916 890.8894 891.9824 900.5617 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 0.734206 -0.344467 -0.403710 -0.399037 -0.823628 0.512061 0.498237 0.459353 0.467769 0.443482 -0.923834 0.479152 -0.883333 0.463996 0.458293 0.442711 -0.854095 0.441881 -0.877258 0.432929 -0.862584 0.444206 -0.886744 0.436048 0.470125 -0.868596 0.463771 0.458028 -0.871009 0.464101 0.427945 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 4.2658 9.3445 9.4037 9.3990 8.8236 0.4879 0.5018 0.5406 0.5322 0.5565 8.9238 0.5208 8.8833 0.5360 0.5417 0.5573 8.8541 0.5581 8.8773 0.5671 8.8626 0.5558 8.8867 0.5640 0.5299 8.8686 0.5362 0.5420 8.8710 0.5359 0.5721 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 0.7342 -0.3445 -0.4037 -0.3990 -0.8236 0.5121 0.4982 0.4594 0.4678 0.4435 -0.9238 0.4792 -0.8833 0.4640 0.4583 0.4427 -0.8541 0.4419 -0.8773 0.4329 -0.8626 0.4442 -0.8867 0.4360 0.4701 -0.8686 0.4638 0.4580 -0.8710 0.4641 0.4279 3.6183 1.0770 1.0030 1.0091 1.8032 0.7613 0.7788 0.8097 0.7928 0.7993 1.6711 0.7999 1.6903 0.8112 0.8053 0.8149 1.6946 0.7872 1.6701 0.7955 1.6861 0.8180 1.6788 0.7921 0.8050 1.6970 0.7997 0.7861 1.6726 0.8082 0.7980 3.6183 1.0770 1.0030 1.0091 1.8032 0.7613 0.7788 0.8097 0.7928 0.7993 1.6711 0.7999 1.6903 0.8112 0.8053 0.8149 1.6946 0.7872 1.6701 0.7955 1.6861 0.8180 1.6788 0.7921 0.8050 1.6970 0.7997 0.7861 1.6726 0.8082 0.7980 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0443 0.8776 0.9118 0.7001 0.4933 0.5489 0.2620 0.2175 0.6611 0.1440 0.7100 0.7655 0.6018 0.6938 0.1033 0.1929 0.6437 0.7316 0.1670 0.1065 0.7862 0.1553 0.7934 0.7138 0.1022 0.7898 0.6041 0.1982 0.6950 0.7545 0.6519 0.7975 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 20 10 11 10 14 10 26 11 28 12 13 12 15 13 20 14 18 16 17 16 29 18 19 20 21 21 22 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013567776 -1010.459798038755 -10.19395 8.84310 -1.35085 19.60971 -16.94852 2.66119 4.74407 -4.92648 -0.18240 2.98998 7.59993 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:.8468,-1.5569,-.3341;1.4878,-2.5906,.2826;1.5766,-1.022,-1.4011;-.4199,-1.9258,-.7925;.717,-.4248,.6798;.0438,-.534,1.4725;.57,.494,.2824;-2.5422,1.69,.8333;3.1963,-.0814,-.8164;-2.3279,-2.2694,.4458;.2631,1.928,-.26;1.13,2.4207,-.2128;-1.0085,-.5006,2.4791;-1.7479,-1.0323,2.0926;-.3635,2.3001,.3841;-1.3354,.411,2.4871;3.8032,.4501,-.2843;3.8524,-.0148,.5543;-1.9361,2.1152,1.4778;-2.4186,2.8364,1.8851;-2.8904,-1.7455,1.0242;-3.1629,-.9874,.4819;-3.2724,.6991,-.4149;-4.1074,.9385,-.8223;-2.5908,.6869,-1.1463;-1.3683,.7539,-2.2026;-.6905,1.2694,-1.7297;-.9858,-.1239,-2.3012;2.6721,2.8887,-.0917;3.1678,2.0374,-.1224;3.0214,3.4235,-.8067; 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 1090.9543626821 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 1.864e-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 0.013 sec Total time needed 0.029 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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