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:.9427,-1.4899,-.622;.659,-1.207,.7361;2.0103,-.6681,-1.0269;1.2268,-2.8169,-.7777;-.227,-1.1394,-1.4794;-.6044,-.1431,-1.4208;-1.0025,-1.7981,-1.3968;.9388,3.1697,-2.4046;3.6901,1.901,-.22;1.9765,1.5624,1.6341;-2.1697,-2.7162,-1.0282;-2.3565,-2.4304,-.0989;-1.168,1.1134,-1.3058;-.5284,1.8611,-1.3631;-1.8618,-3.6246,-.977;-1.6576,1.1907,-.461;2.742,1.7711,-.1546;2.5608,.8693,-.4778;.6729,3.0637,-1.4886;1.4653,2.7531,-1.0166;1.4813,1.151,2.3579;1.3029,.2605,2.0357;-.9146,2.2021,2.8347;-1.0755,2.0443,3.7662;.0056,1.8826,2.662;-2.2946,-1.7083,1.4421;-1.3505,-1.7328,1.6251;-2.4946,-.7595,1.3492;-2.4951,1.0858,1.0934;-3.3354,1.5486,1.0842;-1.9296,1.5265,1.7885; 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 1081.3802994408 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 1.814e-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 0.038 sec Total time needed 0.055 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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-11.5029 -11.4490 -11.2168 -11.0078 -10.6686 -10.4268 -10.3955 -10.3523 -10.2158 -10.1827 -10.0446 2.2630 2.8621 3.5730 3.7434 4.0734 4.4300 5.1965 5.6474 6.3205 6.8173 7.3210 7.4261 7.6825 7.9867 8.3389 8.7838 9.0067 9.1118 9.5379 9.9227 10.3159 10.7707 11.7879 12.8760 14.2599 15.0953 21.5724 22.1190 22.3303 22.4704 22.9450 23.3165 23.6596 23.7011 24.0748 24.2440 24.5614 24.8317 25.0109 25.3037 25.4775 25.9655 26.2653 26.6755 26.9533 27.3316 27.3823 27.7275 28.0597 28.1455 28.7672 29.4653 29.6621 29.9124 30.0690 30.2624 30.7588 30.9207 31.1513 31.5363 31.6953 32.0656 32.1544 32.2835 32.5968 32.7877 32.8904 33.1426 33.4435 33.5608 33.8211 33.8860 34.4867 35.1473 35.5798 35.7470 35.9326 36.5194 36.9151 37.3282 37.5633 37.9500 39.1758 40.1121 40.7295 41.1372 41.9976 42.5672 45.1175 45.9567 46.2914 47.1779 47.4431 47.5361 47.5956 47.7295 47.7974 47.8531 47.9312 48.0228 48.1006 48.1851 48.2046 48.2741 48.3267 48.3783 48.4386 48.5700 48.5921 48.6123 48.7646 48.9088 49.0292 49.1266 49.2877 50.1333 50.3705 50.7861 51.7401 52.1453 52.3154 52.8154 52.9371 53.2699 53.5892 53.9138 54.1185 54.9619 55.0865 56.4918 60.8528 66.2165 66.8122 66.9351 67.3375 67.7014 68.5303 68.6892 69.2510 69.3112 69.6880 69.8631 71.8908 73.2926 73.4387 73.6996 74.2131 75.0220 75.3009 75.7058 76.4986 76.9442 81.3683 82.9758 87.9833 89.0635 89.5535 270.5584 687.3105 689.0994 690.4163 691.1101 693.4764 694.2917 695.4059 696.2577 698.8233 890.2380 891.4742 899.2830 -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 0.731284 -0.414155 -0.397382 -0.351012 -0.801214 0.524679 0.512231 0.425990 0.441426 0.449836 -0.863038 0.464597 -0.924060 0.467211 0.437083 0.464064 -0.873944 0.478461 -0.854746 0.456870 -0.878149 0.445392 -0.878018 0.425343 0.467696 -0.871720 0.436672 0.453429 -0.885300 0.435556 0.474917 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 4.2687 9.4142 9.3974 9.3510 8.8012 0.4753 0.4878 0.5740 0.5586 0.5502 8.8630 0.5354 8.9241 0.5328 0.5629 0.5359 8.8739 0.5215 8.8547 0.5431 8.8781 0.5546 8.8780 0.5747 0.5323 8.8717 0.5633 0.5466 8.8853 0.5644 0.5251 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 0.7313 -0.4142 -0.3974 -0.3510 -0.8012 0.5247 0.5122 0.4260 0.4414 0.4498 -0.8630 0.4646 -0.9241 0.4672 0.4371 0.4641 -0.8739 0.4785 -0.8547 0.4569 -0.8781 0.4454 -0.8780 0.4253 0.4677 -0.8717 0.4367 0.4534 -0.8853 0.4356 0.4749 3.6112 0.9952 1.0149 1.0621 1.8298 0.7403 0.7606 0.7989 0.7882 0.8113 1.6982 0.8085 1.6408 0.8096 0.7917 0.8077 1.6920 0.7876 1.6825 0.8078 1.6706 0.8083 1.6601 0.7998 0.8064 1.6753 0.8065 0.8128 1.6864 0.7918 0.7995 3.6112 0.9952 1.0149 1.0621 1.8298 0.7403 0.7606 0.7989 0.7882 0.8113 1.6982 0.8085 1.6408 0.8096 0.7917 0.8077 1.6920 0.7876 1.6825 0.8078 1.6706 0.8083 1.6601 0.7998 0.8064 1.6753 0.8065 0.8128 1.6864 0.7918 0.7995 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8539 0.8608 1.0292 0.7719 0.1148 0.4642 0.5360 0.2685 0.2175 0.7991 0.7863 0.7192 0.6410 0.7883 0.1661 0.6426 0.6637 0.1637 0.1395 0.6623 0.1145 0.6922 0.7431 0.1685 0.7993 0.6382 0.1907 0.7665 0.6992 0.1138 0.7893 0.6050 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 30 25 26 25 27 27 28 28 29 28 30 -0.012765659 -1010.459414319330 -10.72259 10.92144 0.19885 16.05381 -14.66026 1.39355 6.31691 -5.84907 0.46784 1.48337 3.77043 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:.9428,-1.4895,-.6219;.6589,-1.2044,.7357;2.0111,-.6691,-1.0273;1.2266,-2.8167,-.7759;-.2264,-1.1395,-1.48;-.6042,-.1433,-1.4222;-1.0017,-1.7982,-1.3971;.9377,3.1721,-2.4037;3.6892,1.8999,-.221;1.977,1.5626,1.6346;-2.1694,-2.7154,-1.0277;-2.3533,-2.4308,-.0977;-1.1676,1.1134,-1.3051;-.5284,1.8615,-1.363;-1.8609,-3.6235,-.9779;-1.6571,1.1901,-.4601;2.7412,1.7688,-.1547;2.5605,.8679,-.4808;.6729,3.0641,-1.4888;1.4656,2.7532,-1.0171;1.4807,1.1514,2.3579;1.3038,.2606,2.0359;-.915,2.2016,2.8351;-1.076,2.0422,3.7665;.0054,1.8827,2.6622;-2.2972,-1.7081,1.4433;-1.3534,-1.735,1.6269;-2.4945,-.7589,1.3486;-2.4947,1.0851,1.0944;-3.3349,1.5481,1.0824;-1.9295,1.5294,1.7877; 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 1081.4393979051 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 1.817e-02 Time for diagonalization 0.030 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.170 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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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:.9432,-1.4894,-.622;.6587,-1.2032,.7351;2.0125,-.6704,-1.0273;1.226,-2.8169,-.7752;-.2254,-1.139,-1.4807;-.6031,-.1429,-1.422;-1.0009,-1.7974,-1.398;.9368,3.1749,-2.4034;3.6888,1.8984,-.2227;1.9766,1.5628,1.6341;-2.1681,-2.7149,-1.0279;-2.3542,-2.4289,-.0988;-1.1673,1.1136,-1.3052;-.5284,1.862,-1.3633;-1.8593,-3.6227,-.976;-1.6565,1.1898,-.4599;2.7408,1.7676,-.1563;2.5599,.8658,-.4801;.6727,3.0649,-1.4888;1.4653,2.7529,-1.0176;1.4807,1.1523,2.3579;1.3036,.2613,2.0365;-.9156,2.2015,2.8348;-1.0765,2.0412,3.766;.005,1.8829,2.6618;-2.2983,-1.7081,1.443;-1.3552,-1.736,1.6301;-2.4948,-.7586,1.3495;-2.4942,1.0849,1.0938;-3.334,1.5484,1.0823;-1.9295,1.5259,1.7897; 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 1081.4727309857 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 1.815e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.083 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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0.8086 1.6406 0.8096 0.7917 0.8077 1.6917 0.7875 1.6822 0.8079 1.6707 0.8083 1.6603 0.7998 0.8063 1.6755 0.8063 0.8127 1.6864 0.7918 0.7994 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8545 0.8606 1.0293 0.7720 0.1151 0.4644 0.5361 0.2684 0.2175 0.7989 0.7865 0.7193 0.6409 0.7883 0.1662 0.6426 0.6635 0.1636 0.1396 0.6618 0.1145 0.6922 0.7431 0.1685 0.7993 0.6381 0.1910 0.7672 0.6987 0.1141 0.7893 0.6045 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 30 25 26 25 27 27 28 28 29 28 30 -0.012766019 -1010.459440331492 -10.72382 10.92467 0.20085 16.04905 -14.65716 1.39189 6.31537 -5.84669 0.46868 1.48235 3.76783 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:.9438,-1.4896,-.6217;.6586,-1.2025,.7349;2.0145,-.672,-1.0268;1.2253,-2.8175,-.7742;-.224,-1.1384,-1.4813;-.6016,-.1424,-1.4215;-.9998,-1.7965,-1.3985;.9354,3.1781,-2.4032;3.6883,1.8967,-.2247;1.9755,1.5635,1.6332;-2.167,-2.7142,-1.028;-2.3554,-2.4275,-.0994;-1.1669,1.1138,-1.3049;-.5285,1.8625,-1.3631;-1.8581,-3.622,-.9748;-1.6556,1.1894,-.4594;2.7403,1.7665,-.1577;2.5588,.8644,-.4804;.6725,3.0656,-1.488;1.4652,2.7519,-1.0186;1.481,1.153,2.358;1.303,.2622,2.0365;-.916,2.2006,2.8353;-1.0768,2.039,3.7663;.0048,1.8828,2.6619;-2.2994,-1.7082,1.4432;-1.3568,-1.7363,1.6327;-2.4958,-.7586,1.3494;-2.4937,1.084,1.094;-3.3336,1.5475,1.0815;-1.9288,1.527,1.7887; 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 1081.4813846595 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 1.813e-02 Time for diagonalization 0.014 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 0.028 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 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-11.5022 -11.4488 -11.2169 -11.0023 -10.6683 -10.4276 -10.3965 -10.3526 -10.2163 -10.1819 -10.0455 2.2661 2.8642 3.5723 3.7479 4.0745 4.4313 5.1901 5.6481 6.3294 6.8193 7.3232 7.4294 7.6827 7.9879 8.3398 8.7873 9.0068 9.1200 9.5404 9.9271 10.3202 10.7679 11.7881 12.8755 14.2656 15.0995 21.5708 22.1185 22.3348 22.4731 22.9420 23.3208 23.6648 23.6995 24.0770 24.2368 24.5579 24.8365 25.0122 25.3025 25.4735 25.9631 26.2630 26.6713 26.9533 27.3316 27.3827 27.7258 28.0513 28.1386 28.7674 29.4613 29.6617 29.9196 30.0717 30.2641 30.7592 30.9183 31.1540 31.5459 31.6928 32.0678 32.1573 32.2851 32.5965 32.7915 32.8913 33.1473 33.4420 33.5593 33.8233 33.8864 34.4903 35.1443 35.5818 35.7559 35.9345 36.5260 36.9233 37.3275 37.5663 37.9695 39.1781 40.0640 40.7127 41.1388 41.9998 42.5707 45.1230 45.9581 46.2973 47.1817 47.4457 47.5373 47.5985 47.7291 47.7976 47.8559 47.9289 48.0249 48.0983 48.1868 48.2032 48.2723 48.3267 48.3776 48.4384 48.5683 48.5913 48.6120 48.7654 48.9058 49.0311 49.1301 49.2852 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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 4.2692 9.4141 9.3973 9.3510 8.8010 0.4754 0.4877 0.5738 0.5587 0.5501 8.8631 0.5354 8.9242 0.5328 0.5629 0.5360 8.8743 0.5213 8.8551 0.5431 8.8781 0.5546 8.8779 0.5746 0.5322 8.8715 0.5636 0.5463 8.8854 0.5644 0.5249 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 0.7308 -0.4141 -0.3973 -0.3510 -0.8010 0.5246 0.5123 0.4262 0.4413 0.4499 -0.8631 0.4646 -0.9242 0.4672 0.4371 0.4640 -0.8743 0.4787 -0.8551 0.4569 -0.8781 0.4454 -0.8779 0.4254 0.4678 -0.8715 0.4364 0.4537 -0.8854 0.4356 0.4751 3.6119 0.9951 1.0151 1.0621 1.8302 0.7404 0.7605 0.7988 0.7883 0.8112 1.6981 0.8085 1.6407 0.8097 0.7917 0.8078 1.6916 0.7874 1.6820 0.8079 1.6708 0.8083 1.6603 0.7998 0.8063 1.6755 0.8063 0.8126 1.6864 0.7918 0.7993 3.6119 0.9951 1.0151 1.0621 1.8302 0.7404 0.7605 0.7988 0.7883 0.8112 1.6981 0.8085 1.6407 0.8097 0.7917 0.8078 1.6916 0.7874 1.6820 0.8079 1.6708 0.8083 1.6603 0.7998 0.8063 1.6755 0.8063 0.8126 1.6864 0.7918 0.7993 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8548 0.8604 1.0292 0.7720 0.1153 0.4645 0.5362 0.2684 0.2173 0.7989 0.7865 0.7193 0.6410 0.7883 0.1662 0.6427 0.6635 0.1637 0.1397 0.6616 0.1146 0.6920 0.7431 0.1686 0.7992 0.6380 0.1911 0.7674 0.6986 0.1141 0.7892 0.6044 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 30 25 26 25 27 27 28 28 29 28 30 -0.012766783 -1010.459445178790 -10.73121 10.92822 0.19701 16.05390 -14.66050 1.39340 6.31076 -5.84320 0.46756 1.48290 3.76924 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:.9438,-1.4896,-.6217;.6586,-1.2025,.7349;2.0145,-.672,-1.0268;1.2253,-2.8175,-.7742;-.224,-1.1384,-1.4813;-.6016,-.1424,-1.4215;-.9998,-1.7965,-1.3985;.9354,3.1781,-2.4032;3.6883,1.8967,-.2247;1.9755,1.5635,1.6332;-2.167,-2.7142,-1.028;-2.3554,-2.4275,-.0994;-1.1669,1.1138,-1.3049;-.5285,1.8625,-1.3631;-1.8581,-3.622,-.9748;-1.6556,1.1894,-.4594;2.7403,1.7665,-.1577;2.5588,.8644,-.4804;.6725,3.0656,-1.488;1.4652,2.7519,-1.0186;1.481,1.153,2.358;1.303,.2622,2.0365;-.916,2.2006,2.8353;-1.0768,2.039,3.7663;.0048,1.8828,2.6619;-2.2994,-1.7082,1.4432;-1.3568,-1.7363,1.6327;-2.4958,-.7586,1.3494;-2.4937,1.084,1.094;-3.3336,1.5475,1.0815;-1.9288,1.527,1.7887; 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 1081.4813846595 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 1.813e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.055 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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