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:-.9029,-1.6387,-.8012;-.2783,-2.6324,-1.5005;-2.2358,-1.4559,-1.1365;-.7972,-1.8692,.5817;-.1917,-.3318,-1.1492;-.5639,.5356,-.7031;.8117,-.3574,-1.1395;2.3195,-1.2157,.6689;2.4845,2.427,-.1932;1.517,-.1162,2.3276;2.4023,-.3969,-1.0272;2.774,.5407,-.9826;-1.1869,1.6855,-.0773;-2.0182,1.7873,-.5908;2.7905,-.834,-1.7893;-1.4441,1.3537,.828;3.1505,2.0406,-.8263;4.0158,2.2519,-.4713;2.0055,-1.4728,1.5519;1.2041,-1.9804,1.3816;1.1514,.7061,2.7528;1.5293,.7543,3.6329;-3.3851,1.2994,-1.6347;-3.2489,1.4787,-2.5668;-3.312,.3416,-1.5492;-1.5803,.5718,2.2707;-.665,.6038,2.6065;-1.7262,-.3493,2.0326;1.3492,2.8397,.9023;1.3281,2.1818,1.6195;.4695,2.7995,.5042; 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 1089.4279153834 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.004e-02 Time for diagonalization 0.020 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 0.038 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:-.9029,-1.6387,-.8012;-.2783,-2.6324,-1.5005;-2.2358,-1.4559,-1.1365;-.7972,-1.8692,.5817;-.1917,-.3318,-1.1492;-.5639,.5356,-.7031;.8117,-.3574,-1.1395;2.3195,-1.2157,.6689;2.4845,2.427,-.1932;1.517,-.1162,2.3276;2.4023,-.3969,-1.0272;2.774,.5407,-.9826;-1.1869,1.6855,-.0773;-2.0182,1.7873,-.5908;2.7905,-.834,-1.7893;-1.4441,1.3537,.828;3.1505,2.0406,-.8263;4.0158,2.2519,-.4713;2.0055,-1.4728,1.5519;1.2041,-1.9804,1.3816;1.1514,.7061,2.7528;1.5293,.7543,3.6329;-3.3851,1.2994,-1.6347;-3.2489,1.4787,-2.5668;-3.312,.3416,-1.5492;-1.5803,.5718,2.2707;-.665,.6038,2.6065;-1.7262,-.3493,2.0326;1.3492,2.8397,.9023;1.3281,2.1818,1.6195;.4695,2.7995,.5042; -1010.55808805 1089.42791538 -2099.98600344 -3571.38217239 1471.39616895 -2014.98258919 1004.42450114 2.00610657 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-11.6399 -11.3866 -11.2944 -11.1388 -10.7867 -10.7633 -10.5919 -10.4782 -10.4688 -10.2282 -10.1622 2.1682 3.0095 3.2032 3.7177 4.1707 4.5967 5.0139 5.6362 6.2775 6.7497 6.9206 7.4237 7.7199 8.1216 8.3940 8.4694 8.9252 9.0137 9.1826 9.5972 9.9650 10.5916 11.2249 13.1412 14.2884 15.1814 20.7822 21.9652 22.3198 22.6216 22.9060 23.0060 23.1743 23.5987 23.8710 24.2411 24.3269 24.6687 25.2508 25.3336 25.7386 26.1220 26.2511 26.5609 26.6138 27.0553 27.2525 27.7423 28.0010 28.5693 28.9245 29.2785 29.5999 29.9332 30.0716 30.1198 30.6567 30.9531 31.1393 31.3743 31.7778 32.1241 32.3175 32.6711 32.7780 33.0075 33.1840 33.2745 33.4488 33.7362 34.0584 34.6265 34.6506 35.0237 35.5580 35.7287 36.3681 36.7849 36.9222 37.1729 37.2469 37.6771 38.4599 39.5217 40.3108 40.9022 41.5222 42.1049 45.3236 45.8867 46.0738 46.8809 47.2127 47.2926 47.4280 47.5051 47.7127 47.7824 47.8195 47.8737 47.9513 48.0105 48.1129 48.1463 48.2140 48.3473 48.3747 48.4825 48.5355 48.6746 48.7704 48.8944 48.9528 49.0890 49.2594 49.3914 50.3645 50.7334 51.1367 51.9037 52.3138 52.3689 52.7986 53.0318 53.2017 53.5809 53.8267 54.7195 55.5112 56.8963 59.3585 65.2762 66.5868 67.1763 67.3901 67.4247 67.5741 68.7818 69.0558 69.2417 69.4836 69.8493 71.0479 72.6575 72.8979 73.4034 73.6500 74.6283 75.0059 75.7268 75.9845 77.5223 79.5894 81.9427 88.6618 88.9754 89.7911 270.2357 687.1812 688.5096 689.0091 691.7629 693.3782 694.7246 695.4829 695.8774 698.3732 890.7048 891.5893 900.0461 -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 0.739184 -0.355725 -0.381370 -0.407502 -0.818985 0.503238 0.509447 0.457198 0.470489 0.467152 -0.893661 0.480647 -0.925440 0.470443 0.447095 0.470053 -0.880069 0.427439 -0.874682 0.455453 -0.886231 0.435602 -0.836710 0.431583 0.453959 -0.866921 0.452347 0.444327 -0.889384 0.449879 0.451146 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 4.2608 9.3557 9.3814 9.4075 8.8190 0.4968 0.4906 0.5428 0.5295 0.5328 8.8937 0.5194 8.9254 0.5296 0.5529 0.5299 8.8801 0.5726 8.8747 0.5445 8.8862 0.5644 8.8367 0.5684 0.5460 8.8669 0.5477 0.5557 8.8894 0.5501 0.5489 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 0.7392 -0.3557 -0.3814 -0.4075 -0.8190 0.5032 0.5094 0.4572 0.4705 0.4672 -0.8937 0.4806 -0.9254 0.4704 0.4471 0.4701 -0.8801 0.4274 -0.8747 0.4555 -0.8862 0.4356 -0.8367 0.4316 0.4540 -0.8669 0.4523 0.4443 -0.8894 0.4499 0.4511 3.6068 1.0571 1.0294 1.0017 1.8080 0.7694 0.7657 0.8057 0.8041 0.8087 1.6909 0.7944 1.6749 0.8029 0.7832 0.8049 1.6621 0.7987 1.6860 0.7948 1.6793 0.7922 1.6993 0.7946 0.7973 1.6877 0.8141 0.7990 1.6633 0.8164 0.8038 3.6068 1.0571 1.0294 1.0017 1.8080 0.7694 0.7657 0.8057 0.8041 0.8087 1.6909 0.7944 1.6749 0.8029 0.7832 0.8049 1.6621 0.7987 1.6860 0.7948 1.6793 0.7922 1.6993 0.7946 0.7973 1.6877 0.8141 0.7990 1.6633 0.8164 0.8038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0209 0.9392 0.8780 0.6932 0.4949 0.5648 0.2642 0.1906 0.1014 0.7038 0.6185 0.1853 0.1911 0.6143 0.5762 0.7787 0.2131 0.6604 0.6124 0.1396 0.1891 0.7970 0.7434 0.7898 0.1222 0.1142 0.7957 0.7405 0.6908 0.7631 0.7003 0.7346 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 10 7 18 8 16 8 28 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 18 19 20 21 20 26 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.013465025 -1010.461576562027 11.84782 -10.16135 1.68648 18.75176 -17.93217 0.81959 7.69329 -7.71526 -0.02197 1.87521 4.76641 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:-.9042,-1.6391,-.802;-.2798,-2.6322,-1.5022;-2.2365,-1.4566,-1.1385;-.7985,-1.8704,.581;-.1931,-.3318,-1.15;-.5645,.5346,-.7026;.8105,-.3568,-1.1406;2.321,-1.2161,.6686;2.4845,2.4275,-.1932;1.515,-.1198,2.33;2.4019,-.3961,-1.0283;2.7749,.5407,-.9826;-1.1863,1.6847,-.0767;-2.0176,1.7872,-.5907;2.7901,-.8341,-1.7897;-1.4444,1.3531,.8284;3.1492,2.0406,-.827;4.0147,2.2524,-.4734;2.006,-1.4727,1.5514;1.205,-1.9802,1.3799;1.1523,.7063,2.7518;1.5286,.7551,3.6327;-3.3836,1.2978,-1.6348;-3.2435,1.4777,-2.5666;-3.308,.3401,-1.549;-1.5816,.5735,2.2731;-.6663,.6041,2.6099;-1.7283,-.3474,2.0362;1.35,2.8413,.9024;1.3287,2.1839,1.62;.47,2.8012,.5046; 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 1089.2904629450 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.004e-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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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:-.9058,-1.6398,-.8031;-.2819,-2.6327,-1.504;-2.2376,-1.4576,-1.1407;-.7996,-1.8709,.58;-.1944,-.3321,-1.1511;-.5648,.5333,-.7021;.8093,-.3566,-1.1419;2.3221,-1.216,.6697;2.4837,2.4281,-.1934;1.5174,-.1179,2.3266;2.4015,-.3956,-1.0293;2.7739,.5415,-.985;-1.1856,1.6838,-.0753;-2.0175,1.7861,-.5888;2.7891,-.8347,-1.7902;-1.4434,1.3542,.8305;3.1474,2.0408,-.8278;4.0131,2.2535,-.4757;2.0053,-1.4731,1.5517;1.2044,-1.9799,1.3775;1.1506,.7049,2.7525;1.5297,.7533,3.6324;-3.3797,1.2954,-1.6357;-3.2346,1.4756,-2.5668;-3.3027,.3378,-1.5497;-1.5846,.5755,2.2768;-.6691,.6052,2.6134;-1.7321,-.3456,2.0416;1.3511,2.8436,.9039;1.3299,2.1848,1.6203;.4712,2.8033,.5059; 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 1089.1161269150 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.004e-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 0.012 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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H O H O H H H O H O H O H O H H O H H O H H 4.2607 9.3556 9.3808 9.4076 8.8192 0.4968 0.4907 0.5430 0.5296 0.5329 8.8937 0.5192 8.9254 0.5298 0.5531 0.5300 8.8801 0.5725 8.8744 0.5444 8.8863 0.5647 8.8369 0.5685 0.5459 8.8663 0.5478 0.5560 8.8889 0.5502 0.5490 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 0.7393 -0.3556 -0.3808 -0.4076 -0.8192 0.5032 0.5093 0.4570 0.4704 0.4671 -0.8937 0.4808 -0.9254 0.4702 0.4469 0.4700 -0.8801 0.4275 -0.8744 0.4556 -0.8863 0.4353 -0.8369 0.4315 0.4541 -0.8663 0.4522 0.4440 -0.8889 0.4498 0.4510 3.6066 1.0573 1.0303 1.0015 1.8078 0.7695 0.7660 0.8058 0.8042 0.8086 1.6906 0.7942 1.6746 0.8031 0.7834 0.8051 1.6619 0.7987 1.6864 0.7947 1.6790 0.7924 1.6994 0.7947 0.7974 1.6881 0.8141 0.7989 1.6638 0.8165 0.8038 3.6066 1.0573 1.0303 1.0015 1.8078 0.7695 0.7660 0.8058 0.8042 0.8086 1.6906 0.7942 1.6746 0.8031 0.7834 0.8051 1.6619 0.7987 1.6864 0.7947 1.6790 0.7924 1.6994 0.7947 0.7974 1.6881 0.8141 0.7989 1.6638 0.8165 0.8038 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0212 0.9392 0.8787 0.6922 0.4954 0.5652 0.2639 0.1905 0.1012 0.7042 0.6185 0.1854 0.1912 0.6141 0.5762 0.7788 0.2129 0.6602 0.6130 0.1400 0.1886 0.7970 0.7433 0.7900 0.1220 0.1140 0.7958 0.7396 0.6912 0.7640 0.7006 0.7349 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 10 7 18 8 16 8 28 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 18 19 20 21 20 26 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.013454752 -1010.461583296597 11.88300 -10.18110 1.70190 18.76226 -17.94430 0.81796 7.71992 -7.73708 -0.01716 1.88834 4.79977 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:-.9065,-1.6403,-.8041;-.2827,-2.6336,-1.5044;-2.2385,-1.4579,-1.1413;-.8001,-1.87,.579;-.1948,-.3325,-1.1518;-.5644,.5329,-.7017;.8087,-.3574,-1.1425;2.3211,-1.2149,.6691;2.4828,2.4285,-.194;1.5154,-.1193,2.3271;2.401,-.3956,-1.0304;2.7721,.5422,-.9867;-1.185,1.6836,-.073;-2.0164,1.7851,-.5872;2.7884,-.8345,-1.7916;-1.4436,1.3541,.8324;3.1463,2.0415,-.8289;4.0124,2.2547,-.4775;2.0048,-1.4729,1.551;1.2036,-1.9793,1.3769;1.151,.7046,2.7525;1.5305,.7524,3.6321;-3.375,1.2942,-1.6371;-3.2284,1.4736,-2.568;-3.3002,.3364,-1.5508;-1.5855,.5769,2.2801;-.6693,.6057,2.6141;-1.735,-.3443,2.0458;1.3515,2.8447,.905;1.3303,2.1854,1.6208;.4717,2.8045,.507; 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 1089.0776112223 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.005e-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:-.9065,-1.6403,-.8041;-.2827,-2.6336,-1.5044;-2.2385,-1.4579,-1.1413;-.8001,-1.87,.579;-.1948,-.3325,-1.1518;-.5644,.5329,-.7017;.8087,-.3574,-1.1425;2.3211,-1.2149,.6691;2.4828,2.4285,-.194;1.5154,-.1193,2.3271;2.401,-.3956,-1.0304;2.7721,.5422,-.9867;-1.185,1.6836,-.073;-2.0164,1.7851,-.5872;2.7884,-.8345,-1.7916;-1.4436,1.3541,.8324;3.1463,2.0415,-.8289;4.0124,2.2547,-.4775;2.0048,-1.4729,1.551;1.2036,-1.9793,1.3769;1.151,.7046,2.7525;1.5305,.7524,3.6321;-3.375,1.2942,-1.6371;-3.2284,1.4736,-2.568;-3.3002,.3364,-1.5508;-1.5855,.5769,2.2801;-.6693,.6057,2.6141;-1.735,-.3443,2.0458;1.3515,2.8447,.905;1.3303,2.1854,1.6208;.4717,2.8045,.507; -1010.55798948 1089.07761122 -2099.63560070 -3570.67618082 1471.04058012 -2014.98064534 1004.42265587 2.00610832 61.000241260489 61.000241260489 122.000482520979 -64.261924637860 -5.531798622167 -69.793723260027 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7182 -681.5981 -681.3087 -531.4511 -531.3070 -530.9420 -530.8629 -530.7705 -530.6757 -530.6640 -530.4474 -530.3567 -192.2539 -35.5961 -34.3416 -34.2390 -31.7995 -31.2658 -31.0793 -30.9421 -30.7464 -30.5862 -30.4459 -30.2057 -30.0857 -17.8746 -17.6991 -17.3567 -16.9069 -16.8216 -16.6429 -16.6175 -16.5271 -16.3506 -16.2024 -15.8977 -15.2226 -14.9627 -14.2032 -13.8659 -13.4714 -13.0383 -12.9477 -12.7148 -12.5843 -12.5028 -12.4463 -12.2838 -12.0563 -11.8359 -11.6443 -11.3918 -11.2965 -11.1385 -10.7856 -10.7562 -10.5934 -10.4840 -10.4635 -10.2316 -10.1649 2.1657 3.0111 3.2052 3.7154 4.1644 4.5927 5.0006 5.6446 6.2759 6.7430 6.9144 7.4067 7.7131 8.1067 8.3845 8.4631 8.9244 9.0134 9.1796 9.5951 9.9663 10.5801 11.2143 13.1512 14.2782 15.1801 20.7913 21.9653 22.3158 22.6211 22.9032 23.0072 23.1690 23.5958 23.8685 24.2437 24.3283 24.6603 25.2480 25.3254 25.7314 26.1183 26.2541 26.5581 26.6151 27.0606 27.2557 27.7422 27.9959 28.5678 28.9269 29.2711 29.5989 29.9303 30.0833 30.1319 30.6536 30.9268 31.1360 31.3588 31.7757 32.1251 32.3152 32.6678 32.7777 32.9965 33.1697 33.2772 33.4503 33.7272 34.0515 34.6233 34.6500 35.0244 35.5520 35.7199 36.3684 36.7670 36.9293 37.1545 37.2324 37.6617 38.4523 39.4880 40.3074 40.8798 41.5140 42.0929 45.3282 45.8979 46.0539 46.8791 47.2135 47.2987 47.4286 47.5002 47.7142 47.7840 47.8228 47.8812 47.9513 48.0091 48.1092 48.1456 48.2103 48.3439 48.3726 48.4798 48.5376 48.6802 48.7661 48.8929 48.9478 49.0699 49.2579 49.4067 50.3553 50.7246 51.1301 51.8991 52.3191 52.3662 52.8007 53.0355 53.1992 53.5840 53.8397 54.7181 55.4784 56.8759 59.3246 65.3054 66.5623 67.1626 67.3706 67.3958 67.5458 68.7837 69.0598 69.2448 69.4910 69.8443 71.0295 72.6680 72.8730 73.3712 73.6237 74.6139 74.9883 75.7164 75.9838 77.5411 79.5778 81.9164 88.6782 88.9721 89.7724 270.2226 687.1793 688.5006 689.0326 691.7359 693.3604 694.7237 695.4706 695.8710 698.3690 890.6908 891.5867 900.0427 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 0.739369 -0.355533 -0.380822 -0.407435 -0.819224 0.503129 0.509243 0.457045 0.470408 0.467099 -0.893752 0.480801 -0.925406 0.470245 0.446951 0.469882 -0.880184 0.427515 -0.874384 0.455552 -0.886296 0.435274 -0.836992 0.431475 0.454226 -0.866104 0.452174 0.443801 -0.888831 0.449761 0.451012 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 4.2606 9.3555 9.3808 9.4074 8.8192 0.4969 0.4908 0.5430 0.5296 0.5329 8.8938 0.5192 8.9254 0.5298 0.5530 0.5301 8.8802 0.5725 8.8744 0.5444 8.8863 0.5647 8.8370 0.5685 0.5458 8.8661 0.5478 0.5562 8.8888 0.5502 0.5490 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 0.7394 -0.3555 -0.3808 -0.4074 -0.8192 0.5031 0.5092 0.4570 0.4704 0.4671 -0.8938 0.4808 -0.9254 0.4702 0.4470 0.4699 -0.8802 0.4275 -0.8744 0.4556 -0.8863 0.4353 -0.8370 0.4315 0.4542 -0.8661 0.4522 0.4438 -0.8888 0.4498 0.4510 3.6066 1.0574 1.0303 1.0016 1.8078 0.7696 0.7660 0.8058 0.8042 0.8086 1.6906 0.7941 1.6747 0.8030 0.7833 0.8052 1.6618 0.7986 1.6864 0.7947 1.6789 0.7924 1.6993 0.7947 0.7974 1.6882 0.8142 0.7989 1.6640 0.8164 0.8038 3.6066 1.0574 1.0303 1.0016 1.8078 0.7696 0.7660 0.8058 0.8042 0.8086 1.6906 0.7941 1.6747 0.8030 0.7833 0.8052 1.6618 0.7986 1.6864 0.7947 1.6789 0.7924 1.6993 0.7947 0.7974 1.6882 0.8142 0.7989 1.6640 0.8164 0.8038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0212 0.9390 0.8791 0.6919 0.4956 0.5652 0.2638 0.1905 0.1012 0.7041 0.6185 0.1855 0.1913 0.6141 0.5762 0.7788 0.2128 0.6601 0.6133 0.1401 0.1885 0.7970 0.7433 0.7901 0.1220 0.1139 0.7958 0.7394 0.6912 0.7644 0.7007 0.7350 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 10 7 18 8 16 8 28 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 18 19 20 21 20 26 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.013453274 -1010.461588683904 11.88593 -10.18730 1.69863 18.76217 -17.94754 0.81462 7.72476 -7.74387 -0.01910 1.88396 4.78866 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:-.9076,-1.641,-.8048;-.2836,-2.6342,-1.505;-2.2399,-1.4587,-1.1416;-.801,-1.8699,.5779;-.196,-.3328,-1.1528;-.5639,.5317,-.6993;.8073,-.3585,-1.1442;2.3194,-1.2144,.6671;2.4819,2.4295,-.1941;1.5138,-.1193,2.3263;2.3993,-.3954,-1.0325;2.7708,.5422,-.9861;-1.184,1.6834,-.0697;-2.0144,1.7834,-.5855;2.7877,-.833,-1.7939;-1.4439,1.3542,.8352;3.1433,2.0427,-.8314;4.0107,2.2567,-.4833;2.003,-1.4722,1.549;1.2016,-1.9787,1.3753;1.1506,.704,2.7529;1.5317,.7508,3.6317;-3.3686,1.2923,-1.6403;-3.2162,1.4706,-2.5703;-3.2947,.3345,-1.5527;-1.5865,.5789,2.2849;-.6699,.6061,2.6176;-1.7393,-.3424,2.0529;1.352,2.8457,.9065;1.3311,2.1864,1.6223;.4716,2.806,.5099; 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 1089.0688669719 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.006e-02 Time for diagonalization 0.017 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 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.6451 -11.3932 -11.2970 -11.1386 -10.7857 -10.7567 -10.5941 -10.4835 -10.4624 -10.2324 -10.1649 2.1657 3.0121 3.2069 3.7141 4.1615 4.5938 4.9964 5.6495 6.2754 6.7429 6.9166 7.4049 7.7125 8.1055 8.3819 8.4626 8.9268 9.0126 9.1771 9.5935 9.9636 10.5778 11.2136 13.1513 14.2741 15.1806 20.7894 21.9687 22.3192 22.6215 22.9003 23.0079 23.1728 23.5973 23.8688 24.2479 24.3312 24.6594 25.2477 25.3238 25.7285 26.1195 26.2539 26.5590 26.6191 27.0561 27.2566 27.7437 27.9971 28.5652 28.9289 29.2704 29.5983 29.9294 30.0832 30.1402 30.6553 30.9226 31.1365 31.3556 31.7771 32.1233 32.3165 32.6678 32.7743 32.9982 33.1662 33.2776 33.4504 33.7252 34.0528 34.6246 34.6536 35.0223 35.5509 35.7189 36.3709 36.7667 36.9284 37.1511 37.2300 37.6573 38.4565 39.4722 40.2990 40.8688 41.5095 42.0792 45.3316 45.8871 46.0525 46.8778 47.2131 47.3047 47.4282 47.4963 47.7133 47.7844 47.8242 47.8809 47.9538 48.0101 48.1098 48.1450 48.2082 48.3445 48.3722 48.4808 48.5377 48.6817 48.7640 48.8950 48.9443 49.0738 49.2577 49.4115 50.3543 50.7248 51.1279 51.8954 52.3184 52.3664 52.8013 53.0346 53.1973 53.5883 53.8444 54.7191 55.4753 56.8799 59.3176 65.3220 66.5645 67.1675 67.3683 67.3951 67.5419 68.7829 69.0630 69.2468 69.4884 69.8461 71.0356 72.6770 72.8753 73.3658 73.6213 74.6043 74.9894 75.7152 75.9957 77.5241 79.5508 81.9047 88.6772 88.9761 89.7732 270.2218 687.1790 688.4964 689.0425 691.7348 693.3544 694.7288 695.4678 695.8710 698.3667 890.6979 891.5815 900.0436 -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 0.739277 -0.355519 -0.380913 -0.407104 -0.819254 0.502965 0.509348 0.457023 0.470400 0.467092 -0.893734 0.480700 -0.925328 0.470189 0.446976 0.469859 -0.880102 0.427454 -0.874488 0.455593 -0.886271 0.435239 -0.837126 0.431460 0.454321 -0.865883 0.452229 0.443577 -0.888773 0.449720 0.451074 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 4.2607 9.3555 9.3809 9.4071 8.8193 0.4970 0.4907 0.5430 0.5296 0.5329 8.8937 0.5193 8.9253 0.5298 0.5530 0.5301 8.8801 0.5725 8.8745 0.5444 8.8863 0.5648 8.8371 0.5685 0.5457 8.8659 0.5478 0.5564 8.8888 0.5503 0.5489 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 0.7393 -0.3555 -0.3809 -0.4071 -0.8193 0.5030 0.5093 0.4570 0.4704 0.4671 -0.8937 0.4807 -0.9253 0.4702 0.4470 0.4699 -0.8801 0.4275 -0.8745 0.4556 -0.8863 0.4352 -0.8371 0.4315 0.4543 -0.8659 0.4522 0.4436 -0.8888 0.4497 0.4511 3.6067 1.0574 1.0303 1.0019 1.8078 0.7698 0.7659 0.8058 0.8042 0.8087 1.6906 0.7943 1.6748 0.8031 0.7833 0.8052 1.6620 0.7987 1.6863 0.7947 1.6789 0.7924 1.6992 0.7947 0.7974 1.6882 0.8141 0.7989 1.6640 0.8165 0.8037 3.6067 1.0574 1.0303 1.0019 1.8078 0.7698 0.7659 0.8058 0.8042 0.8087 1.6906 0.7943 1.6748 0.8031 0.7833 0.8052 1.6620 0.7987 1.6863 0.7947 1.6789 0.7924 1.6992 0.7947 0.7974 1.6882 0.8141 0.7989 1.6640 0.8165 0.8037 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0212 0.9386 0.8800 0.6917 0.4959 0.5652 0.2637 0.1905 0.1012 0.7042 0.6186 0.1854 0.1912 0.6142 0.5762 0.7788 0.2129 0.6601 0.6136 0.1402 0.1882 0.7970 0.7432 0.7901 0.1220 0.1138 0.7958 0.7391 0.6911 0.7650 0.7008 0.7350 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 10 7 18 8 16 8 28 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 18 19 20 21 20 26 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.013452144 -1010.461590140415 11.89984 -10.19421 1.70562 18.76365 -17.95301 0.81064 7.73366 -7.74924 -0.01558 1.88853 4.80025 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:-.9076,-1.641,-.8048;-.2836,-2.6342,-1.505;-2.2399,-1.4587,-1.1416;-.801,-1.8699,.5779;-.196,-.3328,-1.1528;-.5639,.5317,-.6993;.8073,-.3585,-1.1442;2.3194,-1.2144,.6671;2.4819,2.4295,-.1941;1.5138,-.1193,2.3263;2.3993,-.3954,-1.0325;2.7708,.5422,-.9861;-1.184,1.6834,-.0697;-2.0144,1.7834,-.5855;2.7877,-.833,-1.7939;-1.4439,1.3542,.8352;3.1433,2.0427,-.8314;4.0107,2.2567,-.4833;2.003,-1.4722,1.549;1.2016,-1.9787,1.3753;1.1506,.704,2.7529;1.5317,.7508,3.6317;-3.3686,1.2923,-1.6403;-3.2162,1.4706,-2.5703;-3.2947,.3345,-1.5527;-1.5865,.5789,2.2849;-.6699,.6061,2.6176;-1.7393,-.3424,2.0529;1.352,2.8457,.9065;1.3311,2.1864,1.6223;.4716,2.806,.5099; 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 1089.0688669719 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.006e-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 0.012 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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