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:-.1059,-1.49,-1.1419;1.2776,-1.5358,-1.0801;-.4969,-.1802,-1.5751;-.6404,-2.4197,-1.9839;-.639,-1.7292,.24;-1.6616,-1.7659,.303;-.2747,-1.1509,1.0255;-2.6066,1.4197,.486;1.1558,2.3598,-2.5597;2.7694,1.1055,-1.0556;.074,-.2961,2.1525;-.5404,.462,2.1669;-3.1601,-1.5908,.3771;-3.6133,-2.0843,-.3101;.9688,.0974,2.1169;-3.2869,-.6287,.1719;1.1669,1.9902,-1.6748;.5687,1.2231,-1.6906;-3.1001,.9886,-.2382;-2.4727,.9381,-.9643;3.3077,.5047,-.5153;2.9497,-.3668,-.7198;2.4126,1.1257,1.8638;3.1076,1.1367,2.5246;2.834,.8604,1.0004;.7034,3.1805,.9138;1.3934,2.6543,1.3529;.8226,2.9905,-.0293;-1.4651,2.005,1.7665;-1.852,2.5087,2.4854;-.6892,2.5351,1.4262; 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 1093.2733110359 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 1.919e-02 Time for diagonalization 0.026 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 0.050 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:-.1059,-1.49,-1.1419;1.2776,-1.5358,-1.0801;-.4969,-.1802,-1.5751;-.6404,-2.4197,-1.9839;-.639,-1.7292,.24;-1.6616,-1.7659,.303;-.2747,-1.1509,1.0255;-2.6066,1.4197,.486;1.1558,2.3598,-2.5597;2.7694,1.1055,-1.0556;.074,-.2961,2.1525;-.5404,.462,2.1669;-3.1601,-1.5908,.3771;-3.6133,-2.0843,-.3101;.9688,.0974,2.1169;-3.2869,-.6287,.1719;1.1669,1.9902,-1.6748;.5687,1.2231,-1.6906;-3.1001,.9886,-.2382;-2.4727,.9381,-.9643;3.3077,.5047,-.5153;2.9497,-.3668,-.7198;2.4126,1.1257,1.8638;3.1076,1.1367,2.5246;2.834,.8604,1.0004;.7034,3.1805,.9138;1.3934,2.6543,1.3529;.8226,2.9905,-.0293;-1.4651,2.005,1.7665;-1.852,2.5087,2.4854;-.6892,2.5351,1.4262; -1010.56321023 1093.27331104 -2103.83652127 -3579.06443794 1475.22791668 -2014.99258196 1004.42937173 2.00610679 60.999983000399 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-11.3643 -11.0981 -10.7661 -10.7390 -10.5145 -10.4474 -10.3639 -10.3159 -10.1872 2.0555 3.0034 3.2330 3.6091 4.5054 4.5796 5.3843 5.4912 6.3697 6.9729 7.2588 7.3469 7.5783 7.9156 8.3671 8.4718 8.5894 9.1483 9.2757 9.4223 10.0015 10.6294 11.5290 12.5473 14.4392 15.0721 21.3974 21.7502 22.1841 22.7373 22.9391 23.1343 23.3058 23.7198 23.7610 24.2665 24.4686 24.6427 24.8956 25.1992 25.6169 26.0243 26.3172 26.4836 26.9426 27.5285 27.6779 27.7465 28.2079 28.5580 28.9546 29.1147 29.5617 29.9785 30.1533 30.3841 30.5160 30.9259 31.1745 31.4016 31.6730 31.7422 32.1934 32.2119 32.3831 32.7666 32.9941 33.4249 33.5124 33.6394 34.3016 34.8311 34.9137 35.1433 35.4596 35.7089 36.4678 36.7489 36.9190 37.2957 37.4933 38.0012 38.5891 39.4633 40.6592 40.8777 41.3545 42.6061 45.1529 46.1105 46.3066 46.8889 47.1970 47.5438 47.5568 47.5639 47.6557 47.6978 47.7715 47.8562 47.9343 47.9885 48.0377 48.1177 48.2037 48.2675 48.3883 48.4315 48.5761 48.5948 48.6609 48.8111 48.8989 48.9903 49.3743 49.9837 50.3842 50.5567 51.8050 51.8881 52.4299 52.6381 52.8863 53.3341 53.4994 53.8142 53.8678 54.3714 55.7843 56.2007 60.4001 66.1593 66.3679 67.0458 67.3241 67.4908 68.7159 68.7627 68.8677 69.2805 69.5144 69.7106 69.9800 72.9579 73.3374 73.7478 74.3167 74.4423 74.7261 75.5057 75.7815 76.2961 80.5684 82.4686 87.7662 88.9613 89.6506 270.3885 686.6884 688.9397 690.9001 691.4001 693.3447 694.4431 695.0285 695.8695 698.2002 889.9092 891.6743 899.2855 -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 0.734316 -0.382535 -0.426794 -0.346759 -0.799235 0.514644 0.522682 0.457589 0.440309 0.448272 -0.905357 0.453856 -0.867088 0.438034 0.461344 0.466402 -0.873358 0.473717 -0.869447 0.430926 -0.868922 0.454188 -0.888522 0.436243 0.468201 -0.887336 0.447985 0.448351 -0.886615 0.436100 0.468809 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 4.2657 9.3825 9.4268 9.3468 8.7992 0.4854 0.4773 0.5424 0.5597 0.5517 8.9054 0.5461 8.8671 0.5620 0.5387 0.5336 8.8734 0.5263 8.8694 0.5691 8.8689 0.5458 8.8885 0.5638 0.5318 8.8873 0.5520 0.5516 8.8866 0.5639 0.5312 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 0.7343 -0.3825 -0.4268 -0.3468 -0.7992 0.5146 0.5227 0.4576 0.4403 0.4483 -0.9054 0.4539 -0.8671 0.4380 0.4613 0.4664 -0.8734 0.4737 -0.8694 0.4309 -0.8689 0.4542 -0.8885 0.4362 0.4682 -0.8873 0.4480 0.4484 -0.8866 0.4361 0.4688 3.6063 1.0284 0.9824 1.0673 1.8348 0.7580 0.7475 0.8099 0.7890 0.8134 1.6623 0.8152 1.6928 0.7906 0.8106 0.8072 1.6883 0.7932 1.6770 0.8090 1.6907 0.7981 1.6786 0.7925 0.8062 1.6681 0.8167 0.8126 1.6830 0.7918 0.8061 3.6063 1.0284 0.9824 1.0673 1.8348 0.7580 0.7475 0.8099 0.7890 0.8134 1.6623 0.8152 1.6928 0.7906 0.8106 0.8072 1.6883 0.7932 1.6770 0.8090 1.6907 0.7981 1.6786 0.7925 0.8062 1.6681 0.8167 0.8126 1.6830 0.7918 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9338 0.7977 1.0349 0.7541 0.1114 0.5269 0.4985 0.2233 0.2412 0.6879 0.1221 0.7876 0.1007 0.7136 0.6862 0.6748 0.1254 0.7879 0.6323 0.1325 0.1733 0.6722 0.7754 0.7421 0.1934 0.7890 0.6104 0.1086 0.7072 0.7202 0.1965 0.7891 0.6061 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013330673 -1010.464567392702 0.13109 0.05419 0.18527 17.37086 -15.62048 1.75038 13.33767 -12.92909 0.40859 1.80696 4.59292 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:-.1063,-1.4899,-1.1419;1.2772,-1.5358,-1.0811;-.4975,-.18,-1.5749;-.6415,-2.4194,-1.9836;-.6388,-1.7291,.2402;-1.6615,-1.7656,.3039;-.2741,-1.151,1.0257;-2.6064,1.4168,.4873;1.1569,2.3594,-2.5599;2.7686,1.1052,-1.0553;.0742,-.2961,2.1526;-.5406,.4618,2.1667;-3.1602,-1.5906,.3768;-3.6128,-2.0849,-.3105;.9688,.0978,2.1161;-3.2878,-.6287,.1712;1.1658,1.9912,-1.6742;.5707,1.2215,-1.6911;-3.1008,.989,-.2382;-2.4734,.9391,-.9645;3.3079,.5052,-.5153;2.9503,-.3667,-.7191;2.4129,1.1259,1.8639;3.1081,1.1368,2.5245;2.8338,.8602,1.0005;.7035,3.1806,.9139;1.3934,2.6543,1.3531;.823,2.991,-.0292;-1.4649,2.0051,1.7662;-1.8518,2.5089,2.4852;-.6894,2.5354,1.4255; 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 1093.2434893117 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 1.919e-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 0.031 sec Total time needed 0.049 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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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:-.1063,-1.4898,-1.142;1.2772,-1.5356,-1.0813;-.4976,-.18,-1.5751;-.6415,-2.4195,-1.9836;-.6387,-1.7289,.2402;-1.6614,-1.7655,.3038;-.2741,-1.1508,1.0256;-2.6062,1.4175,.4868;1.1572,2.3594,-2.5597;2.769,1.1051,-1.0552;.0742,-.296,2.1527;-.5405,.4619,2.167;-3.1601,-1.5908,.3769;-3.6124,-2.0852,-.3106;.9689,.0978,2.1165;-3.2878,-.6289,.1712;1.1668,1.9903,-1.6744;.5688,1.2229,-1.6907;-3.1009,.9888,-.2378;-2.4744,.9394,-.9649;3.308,.5048,-.5151;2.9503,-.367,-.7192;2.4129,1.1257,1.864;3.108,1.1368,2.5247;2.8343,.8609,1.0005;.7035,3.1805,.9137;1.3935,2.6543,1.353;.823,2.9905,-.0294;-1.4648,2.005,1.7662;-1.852,2.5088,2.485;-.6893,2.5353,1.4257; 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 1093.2444970333 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 1.920e-02 Time for diagonalization 0.064 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.112 sec Total time needed 0.181 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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50.5572 51.8038 51.8899 52.4289 52.6377 52.8874 53.3338 53.5035 53.8143 53.8678 54.3738 55.7867 56.2027 60.4009 66.1600 66.3686 67.0462 67.3264 67.4893 68.7119 68.7568 68.8662 69.2780 69.5137 69.7085 69.9810 72.9572 73.3348 73.7460 74.3158 74.4440 74.7198 75.5055 75.7850 76.2924 80.5655 82.4695 87.7668 88.9616 89.6510 270.3889 686.6869 688.9408 690.9009 691.4012 693.3455 694.4435 695.0285 695.8695 698.1983 889.9108 891.6752 899.2858 -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 0.734301 -0.382553 -0.426809 -0.346797 -0.799250 0.514619 0.522658 0.457604 0.440320 0.448200 -0.905339 0.453848 -0.867076 0.438040 0.461336 0.466390 -0.873369 0.473772 -0.869415 0.430933 -0.868845 0.454143 -0.888511 0.436269 0.468167 -0.887367 0.447963 0.448430 -0.886630 0.436110 0.468858 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 4.2657 9.3826 9.4268 9.3468 8.7992 0.4854 0.4773 0.5424 0.5597 0.5518 8.9053 0.5462 8.8671 0.5620 0.5387 0.5336 8.8734 0.5262 8.8694 0.5691 8.8688 0.5459 8.8885 0.5637 0.5318 8.8874 0.5520 0.5516 8.8866 0.5639 0.5311 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 0.7343 -0.3826 -0.4268 -0.3468 -0.7992 0.5146 0.5227 0.4576 0.4403 0.4482 -0.9053 0.4538 -0.8671 0.4380 0.4613 0.4664 -0.8734 0.4738 -0.8694 0.4309 -0.8688 0.4541 -0.8885 0.4363 0.4682 -0.8874 0.4480 0.4484 -0.8866 0.4361 0.4689 3.6063 1.0283 0.9824 1.0672 1.8348 0.7580 0.7476 0.8099 0.7889 0.8135 1.6623 0.8152 1.6928 0.7906 0.8106 0.8072 1.6883 0.7932 1.6770 0.8090 1.6908 0.7981 1.6786 0.7924 0.8062 1.6680 0.8167 0.8125 1.6829 0.7918 0.8061 3.6063 1.0283 0.9824 1.0672 1.8348 0.7580 0.7476 0.8099 0.7889 0.8135 1.6623 0.8152 1.6928 0.7906 0.8106 0.8072 1.6883 0.7932 1.6770 0.8090 1.6908 0.7981 1.6786 0.7924 0.8062 1.6680 0.8167 0.8125 1.6829 0.7918 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9338 0.7978 1.0349 0.7540 0.1114 0.5269 0.4985 0.2233 0.2413 0.6878 0.1221 0.7876 0.1008 0.7136 0.6862 0.6747 0.1254 0.7879 0.6323 0.1325 0.1733 0.6722 0.7755 0.7422 0.1934 0.7890 0.6104 0.1086 0.7072 0.7202 0.1964 0.7891 0.6061 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013330171 -1010.464553433464 0.13788 0.04938 0.18726 17.36752 -15.61802 1.74951 13.33880 -12.93092 0.40787 1.80616 4.59088 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:-.1064,-1.4897,-1.142;1.2772,-1.5356,-1.0812;-.4975,-.1799,-1.5752;-.6415,-2.4195,-1.9836;-.6388,-1.7287,.2401;-1.6615,-1.7653,.3034;-.2742,-1.1506,1.0256;-2.6068,1.4187,.4865;1.1575,2.359,-2.5598;2.7686,1.1052,-1.0551;.0744,-.2959,2.1527;-.5402,.462,2.1672;-3.16,-1.5909,.3771;-3.6122,-2.0851,-.3105;.9691,.0979,2.1169;-3.2875,-.629,.1714;1.1661,1.9908,-1.6742;.5698,1.2221,-1.691;-3.1012,.9888,-.2378;-2.4745,.9392,-.9647;3.3078,.5049,-.5152;2.9507,-.367,-.7196;2.413,1.126,1.8639;3.1081,1.1366,2.5247;2.8341,.86,1.0007;.7034,3.1805,.9138;1.3934,2.6544,1.3529;.8227,2.9907,-.0294;-1.4651,2.0047,1.7662;-1.8521,2.5085,2.485;-.6893,2.5348,1.4258; 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 1093.2466842094 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 1.919e-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 0.059 sec Total time needed 0.076 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:-.1064,-1.4897,-1.142;1.2772,-1.5356,-1.0812;-.4975,-.1799,-1.5752;-.6415,-2.4195,-1.9836;-.6388,-1.7287,.2401;-1.6615,-1.7653,.3034;-.2742,-1.1506,1.0256;-2.6068,1.4187,.4865;1.1575,2.359,-2.5598;2.7686,1.1052,-1.0551;.0744,-.2959,2.1527;-.5402,.462,2.1672;-3.16,-1.5909,.3771;-3.6122,-2.0851,-.3105;.9691,.0979,2.1169;-3.2875,-.629,.1714;1.1661,1.9908,-1.6742;.5698,1.2221,-1.691;-3.1012,.9888,-.2378;-2.4745,.9392,-.9647;3.3078,.5049,-.5152;2.9507,-.367,-.7196;2.413,1.126,1.8639;3.1081,1.1366,2.5247;2.8341,.86,1.0007;.7034,3.1805,.9138;1.3934,2.6544,1.3529;.8227,2.9907,-.0294;-1.4651,2.0047,1.7662;-1.8521,2.5085,2.485;-.6893,2.5348,1.4258; -1010.56320107 1093.24668421 -2103.80988528 -3579.01162561 1475.20174033 -2014.99170212 1004.42850105 2.00610765 60.999983561049 60.999983561049 121.999967122098 -64.262667283244 -5.531641653780 -69.794308937023 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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-11.3642 -11.0985 -10.7658 -10.7387 -10.5140 -10.4496 -10.3637 -10.3149 -10.1861 2.0554 3.0029 3.2325 3.6091 4.5056 4.5759 5.3848 5.4919 6.3680 6.9713 7.2579 7.3472 7.5782 7.9165 8.3670 8.4687 8.5901 9.1493 9.2746 9.4235 10.0009 10.6283 11.5284 12.5468 14.4412 15.0716 21.3974 21.7507 22.1856 22.7364 22.9387 23.1347 23.3058 23.7221 23.7608 24.2667 24.4686 24.6432 24.8943 25.1979 25.6167 26.0232 26.3185 26.4844 26.9447 27.5255 27.6791 27.7451 28.2080 28.5630 28.9506 29.1146 29.5618 29.9791 30.1540 30.3857 30.5155 30.9260 31.1739 31.4004 31.6726 31.7383 32.1926 32.2123 32.3823 32.7661 32.9937 33.4256 33.5141 33.6386 34.3019 34.8312 34.9122 35.1424 35.4605 35.7076 36.4688 36.7496 36.9168 37.2952 37.4937 38.0025 38.5882 39.4560 40.6596 40.8754 41.3480 42.6058 45.1521 46.1109 46.3070 46.8886 47.1973 47.5459 47.5558 47.5638 47.6552 47.6982 47.7717 47.8554 47.9345 47.9893 48.0381 48.1184 48.2036 48.2671 48.3881 48.4320 48.5756 48.5946 48.6609 48.8100 48.8976 48.9905 49.3729 49.9833 50.3846 50.5563 51.8044 51.8891 52.4289 52.6371 52.8865 53.3351 53.5021 53.8123 53.8687 54.3716 55.7881 56.2010 60.3998 66.1598 66.3653 67.0489 67.3268 67.4903 68.7157 68.7603 68.8672 69.2791 69.5141 69.7092 69.9795 72.9512 73.3380 73.7455 74.3175 74.4423 74.7229 75.5037 75.7848 76.2941 80.5659 82.4693 87.7681 88.9607 89.6494 270.3870 686.6873 688.9407 690.8993 691.4033 693.3460 694.4425 695.0297 695.8697 698.1994 889.9097 891.6746 899.2856 -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 0.734262 -0.382566 -0.426789 -0.346797 -0.799237 0.514621 0.522668 0.457605 0.440314 0.448190 -0.905345 0.453860 -0.867060 0.438038 0.461316 0.466403 -0.873388 0.473784 -0.869427 0.430933 -0.868819 0.454142 -0.888500 0.436258 0.468179 -0.887394 0.447972 0.448450 -0.886616 0.436097 0.468845 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 4.2657 9.3826 9.4268 9.3468 8.7992 0.4854 0.4773 0.5424 0.5597 0.5518 8.9053 0.5461 8.8671 0.5620 0.5387 0.5336 8.8734 0.5262 8.8694 0.5691 8.8688 0.5459 8.8885 0.5637 0.5318 8.8874 0.5520 0.5515 8.8866 0.5639 0.5312 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 0.7343 -0.3826 -0.4268 -0.3468 -0.7992 0.5146 0.5227 0.4576 0.4403 0.4482 -0.9053 0.4539 -0.8671 0.4380 0.4613 0.4664 -0.8734 0.4738 -0.8694 0.4309 -0.8688 0.4541 -0.8885 0.4363 0.4682 -0.8874 0.4480 0.4485 -0.8866 0.4361 0.4688 3.6064 1.0283 0.9824 1.0672 1.8348 0.7580 0.7476 0.8099 0.7890 0.8135 1.6623 0.8152 1.6928 0.7906 0.8106 0.8072 1.6883 0.7932 1.6770 0.8090 1.6908 0.7981 1.6786 0.7925 0.8062 1.6680 0.8167 0.8125 1.6830 0.7918 0.8061 3.6064 1.0283 0.9824 1.0672 1.8348 0.7580 0.7476 0.8099 0.7890 0.8135 1.6623 0.8152 1.6928 0.7906 0.8106 0.8072 1.6883 0.7932 1.6770 0.8090 1.6908 0.7981 1.6786 0.7925 0.8062 1.6680 0.8167 0.8125 1.6830 0.7918 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9338 0.7978 1.0349 0.7541 0.1114 0.5269 0.4985 0.2234 0.2413 0.6878 0.1221 0.7876 0.1008 0.7136 0.6862 0.6748 0.1254 0.7879 0.6323 0.1325 0.1733 0.6721 0.7755 0.7423 0.1934 0.7890 0.6104 0.1086 0.7072 0.7201 0.1964 0.7891 0.6061 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013330029 -1010.464567535333 0.13977 0.04996 0.18973 17.36527 -15.61843 1.74684 13.33872 -12.93141 0.40731 1.80371 4.58466 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:-.1065,-1.4896,-1.142;1.2771,-1.5355,-1.0815;-.4977,-.1798,-1.5751;-.6419,-2.4193,-1.9835;-.6387,-1.7287,.2402;-1.6614,-1.7652,.3037;-.274,-1.1507,1.0257;-2.607,1.4171,.4873;1.1572,2.3592,-2.5597;2.7688,1.1049,-1.0551;.0746,-.296,2.1529;-.5402,.4619,2.167;-3.16,-1.5908,.3768;-3.612,-2.0852,-.3108;.9692,.098,2.1165;-3.2878,-.6289,.1711;1.1665,1.9905,-1.6742;.5698,1.2221,-1.6909;-3.1016,.9892,-.238;-2.4747,.9398,-.9646;3.308,.5047,-.5152;2.9505,-.3671,-.7189;2.4132,1.1258,1.8641;3.1083,1.1369,2.5247;2.8344,.8608,1.0006;.7034,3.1804,.9137;1.3933,2.6543,1.353;.823,2.9906,-.0294;-1.465,2.0046,1.766;-1.852,2.5086,2.4848;-.6895,2.5349,1.4253; 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 1093.2429083900 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 1.920e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.058 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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-11.3647 -11.0984 -10.7670 -10.7397 -10.5148 -10.4490 -10.3642 -10.3157 -10.1864 2.0547 3.0023 3.2321 3.6084 4.5050 4.5765 5.3838 5.4910 6.3678 6.9723 7.2578 7.3466 7.5779 7.9146 8.3677 8.4690 8.5888 9.1485 9.2741 9.4220 10.0001 10.6273 11.5283 12.5464 14.4414 15.0718 21.3963 21.7499 22.1845 22.7360 22.9384 23.1338 23.3056 23.7219 23.7605 24.2664 24.4677 24.6422 24.8935 25.1979 25.6166 26.0237 26.3175 26.4836 26.9457 27.5270 27.6781 27.7448 28.2076 28.5620 28.9512 29.1125 29.5624 29.9777 30.1532 30.3860 30.5155 30.9276 31.1725 31.4003 31.6713 31.7381 32.1916 32.2120 32.3816 32.7654 32.9929 33.4250 33.5131 33.6386 34.3030 34.8305 34.9111 35.1406 35.4601 35.7073 36.4684 36.7493 36.9166 37.2953 37.4939 38.0022 38.5883 39.4572 40.6596 40.8752 41.3500 42.6058 45.1514 46.1113 46.3078 46.8886 47.1967 47.5444 47.5554 47.5633 47.6543 47.6973 47.7709 47.8554 47.9333 47.9887 48.0376 48.1173 48.2031 48.2661 48.3872 48.4307 48.5759 48.5930 48.6598 48.8098 48.8975 48.9909 49.3729 49.9828 50.3842 50.5564 51.8040 51.8893 52.4277 52.6368 52.8870 53.3345 53.5035 53.8131 53.8680 54.3727 55.7879 56.2014 60.3996 66.1599 66.3672 67.0467 67.3255 67.4887 68.7139 68.7591 68.8658 69.2773 69.5133 69.7088 69.9810 72.9545 73.3362 73.7465 74.3142 74.4441 74.7223 75.5025 75.7854 76.2921 80.5643 82.4691 87.7682 88.9607 89.6498 270.3878 686.6869 688.9413 690.8996 691.4039 693.3465 694.4421 695.0284 695.8695 698.1976 889.9100 891.6746 899.2854 -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 0.734282 -0.382565 -0.426790 -0.346807 -0.799252 0.514626 0.522645 0.457584 0.440320 0.448193 -0.905336 0.453843 -0.867054 0.438062 0.461326 0.466380 -0.873386 0.473791 -0.869392 0.430926 -0.868834 0.454139 -0.888504 0.436267 0.468171 -0.887370 0.447956 0.448450 -0.886637 0.436117 0.468849 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 4.2657 9.3826 9.4268 9.3468 8.7993 0.4854 0.4774 0.5424 0.5597 0.5518 8.9053 0.5462 8.8671 0.5619 0.5387 0.5336 8.8734 0.5262 8.8694 0.5691 8.8688 0.5459 8.8885 0.5637 0.5318 8.8874 0.5520 0.5515 8.8866 0.5639 0.5312 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 0.7343 -0.3826 -0.4268 -0.3468 -0.7993 0.5146 0.5226 0.4576 0.4403 0.4482 -0.9053 0.4538 -0.8671 0.4381 0.4613 0.4664 -0.8734 0.4738 -0.8694 0.4309 -0.8688 0.4541 -0.8885 0.4363 0.4682 -0.8874 0.4480 0.4485 -0.8866 0.4361 0.4688 3.6063 1.0283 0.9824 1.0672 1.8348 0.7580 0.7476 0.8099 0.7889 0.8135 1.6623 0.8152 1.6928 0.7906 0.8106 0.8072 1.6883 0.7932 1.6770 0.8090 1.6908 0.7981 1.6786 0.7925 0.8062 1.6680 0.8168 0.8125 1.6829 0.7918 0.8061 3.6063 1.0283 0.9824 1.0672 1.8348 0.7580 0.7476 0.8099 0.7889 0.8135 1.6623 0.8152 1.6928 0.7906 0.8106 0.8072 1.6883 0.7932 1.6770 0.8090 1.6908 0.7981 1.6786 0.7925 0.8062 1.6680 0.8168 0.8125 1.6829 0.7918 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9338 0.7978 1.0349 0.7541 0.1114 0.5269 0.4985 0.2234 0.2413 0.6879 0.1221 0.7876 0.1008 0.7136 0.6862 0.6747 0.1254 0.7878 0.6323 0.1325 0.1733 0.6721 0.7755 0.7423 0.1934 0.7890 0.6104 0.1085 0.7073 0.7201 0.1964 0.7891 0.6061 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013330255 -1010.464555553161 0.14071 0.04823 0.18894 17.36434 -15.61725 1.74708 13.33943 -12.93123 0.40820 1.80406 4.58555 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:-.1065,-1.4895,-1.1421;1.277,-1.5353,-1.0817;-.4979,-.1797,-1.5751;-.6419,-2.4193,-1.9834;-.6386,-1.7285,.2402;-1.6613,-1.7652,.3039;-.2738,-1.1505,1.0257;-2.6067,1.4178,.4867;1.1578,2.3589,-2.5597;2.7689,1.1049,-1.055;.0747,-.2959,2.1529;-.5402,.4619,2.1671;-3.1599,-1.591,.3768;-3.6118,-2.0851,-.3111;.9692,.098,2.1165;-3.2878,-.629,.1717;1.1668,1.9902,-1.6742;.5692,1.2225,-1.6907;-3.1018,.9887,-.2376;-2.4759,.9398,-.9652;3.3081,.5047,-.515;2.9508,-.3672,-.7191;2.4133,1.1261,1.8642;3.1084,1.1368,2.5248;2.8342,.8601,1.0008;.7034,3.1804,.9136;1.3935,2.6545,1.3529;.8229,2.9904,-.0295;-1.4649,2.0046,1.7659;-1.8522,2.5084,2.4848;-.6894,2.535,1.4256; 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 1093.2434568764 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 1.920e-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 0.012 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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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:-.1065,-1.4895,-1.1421;1.277,-1.5353,-1.0817;-.4979,-.1797,-1.5751;-.6419,-2.4193,-1.9834;-.6386,-1.7285,.2402;-1.6613,-1.7652,.3039;-.2738,-1.1505,1.0257;-2.6067,1.4178,.4867;1.1578,2.3589,-2.5597;2.7689,1.1049,-1.055;.0747,-.2959,2.1529;-.5402,.4619,2.1671;-3.1599,-1.591,.3768;-3.6118,-2.0851,-.3111;.9692,.098,2.1165;-3.2878,-.629,.1717;1.1668,1.9902,-1.6742;.5692,1.2225,-1.6907;-3.1018,.9887,-.2376;-2.4759,.9398,-.9652;3.3081,.5047,-.515;2.9508,-.3672,-.7191;2.4133,1.1261,1.8642;3.1084,1.1368,2.5248;2.8342,.8601,1.0008;.7034,3.1804,.9136;1.3935,2.6545,1.3529;.8229,2.9904,-.0295;-1.4649,2.0046,1.7659;-1.8522,2.5084,2.4848;-.6894,2.535,1.4256; 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 1093.2434568764 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 1.920e-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 0.014 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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