Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1229,.5821,-.5384;-.8098,.0421,.0302;.7853,.6939,-.0469;4.5176,-1.0716,-.3804;-4.0169,-2.8899,-.0241;-1.729,3.3511,-.7002;2.0218,.8339,.6957;2.4356,1.6989,.7422;-1.802,-.6536,.8016;-1.5638,-.8957,1.7001;2.7372,.1687,.5633;-2.2642,-1.4319,.4083;-3.0682,-2.7951,-.1312;-2.8282,-3.2966,-.9144;3.9393,-.9865,.3799;4.4172,-1.342,1.1326;-1.0016,2.9376,-1.1722;-1.1054,3.1713,-2.098;-.4964,1.477,-.7908; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.1173526343 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 2.289e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1229,.5821,-.5384;-.8098,.0421,.0302;.7853,.6939,-.0469;4.5176,-1.0716,-.3804;-4.0169,-2.8899,-.0241;-1.729,3.3511,-.7002;2.0218,.8339,.6957;2.4356,1.6989,.7422;-1.802,-.6536,.8016;-1.5638,-.8957,1.7001;2.7372,.1687,.5633;-2.2642,-1.4319,.4083;-3.0682,-2.7951,-.1312;-2.8282,-3.2966,-.9144;3.9393,-.9865,.3799;4.4172,-1.342,1.1326;-1.0016,2.9376,-1.1722;-1.1054,3.1713,-2.098;-.4964,1.477,-.7908; -458.05312969 270.11735263 -728.17048233 -1159.48334896 431.31286664 -913.37403348 455.32090379 2.00600066 30.000004723080 30.000004723080 60.000009446161 -30.117133633908 -2.678055057298 -32.795188691206 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 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 -535.0593 -534.7684 -534.1779 -534.1772 -534.1559 -534.1366 -35.6100 -34.7169 -34.3805 -34.2914 -33.9612 -33.8350 -21.2184 -21.1912 -20.5909 -20.1967 -20.1566 -20.0583 -20.0466 -17.6090 -16.6712 -16.5470 -15.9276 -15.3562 -15.0976 -14.5620 -14.1490 -14.0211 -13.9476 -13.9334 -0.6224 -0.2198 -0.1921 0.7199 1.0133 1.8872 2.2960 2.2968 3.1357 4.8888 5.2286 6.5919 7.2510 17.4659 17.7542 18.4797 19.2913 19.5707 19.6505 20.2189 20.7780 21.7083 21.7729 22.0388 22.3456 22.7385 22.9170 23.2894 23.4054 24.0994 24.2423 24.7869 27.3922 27.8839 27.9965 28.1966 28.5191 28.8175 28.9997 29.5904 30.1227 30.7625 33.1668 34.4905 42.5071 43.1390 43.2257 44.1976 44.2417 44.4545 44.5987 44.6804 44.6887 44.7764 44.8303 44.8416 44.8687 45.0950 45.0967 45.4991 45.7993 46.3004 46.9048 48.4044 48.7177 49.7318 49.7959 61.3441 61.8232 61.8423 65.0847 65.4098 68.3254 68.8921 68.9012 69.9804 71.9364 72.1592 75.0686 76.4245 682.6455 684.1679 685.1455 689.4374 691.0496 694.3427 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.895739 0.511224 0.511170 0.454834 0.456110 0.462602 -0.882907 0.452442 -0.881979 0.454014 0.488407 0.488806 -0.831778 0.454589 -0.832491 0.455679 -0.829197 0.463522 0.500692 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8957 0.4888 0.4888 0.5452 0.5439 0.5374 8.8829 0.5476 8.8820 0.5460 0.5116 0.5112 8.8318 0.5454 8.8325 0.5443 8.8292 0.5365 0.4993 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 1.0000 -0.8957 0.5112 0.5112 0.4548 0.4561 0.4626 -0.8829 0.4524 -0.8820 0.4540 0.4884 0.4888 -0.8318 0.4546 -0.8325 0.4557 -0.8292 0.4635 0.5007 1.6849 0.7614 0.7625 0.7759 0.7747 0.7693 1.6760 0.7792 1.6794 0.7773 0.7849 0.7851 1.7113 0.7762 1.7089 0.7751 1.7281 0.7684 0.7766 1.6849 0.7614 0.7625 0.7759 0.7747 0.7693 1.6760 0.7792 1.6794 0.7773 0.7849 0.7851 1.7113 0.7762 1.7089 0.7751 1.7281 0.7684 0.7766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5167 0.5223 0.5913 0.2410 0.2362 0.7749 0.7739 0.7682 0.7763 0.6330 0.7755 0.6312 0.1488 0.1514 0.7751 0.7743 0.7673 0.1810 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004552780 -458.019139728277 0.12535 -0.10251 0.02283 -0.12206 0.22285 0.10079 -0.37488 -0.13612 -0.51100 0.52134 1.32515 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1229,.5833,-.5382;-.8103,.0406,.0276;.7854,.6935,-.0459;4.5192,-1.071,-.3805;-4.0173,-2.8904,-.0266;-1.729,3.3528,-.7012;2.022,.8328,.6967;2.4353,1.6979,.7429;-1.8014,-.6537,.8021;-1.563,-.8962,1.7004;2.7377,.1681,.563;-2.2683,-1.4296,.4097;-3.068,-2.795,-.1315;-2.8262,-3.2993,-.9112;3.9399,-.9859,.3795;4.4172,-1.3433,1.1315;-1.002,2.9385,-1.1732;-1.1056,3.1723,-2.0993;-.4968,1.4785,-.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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.0918585783 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 2.291e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.014 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1229,.5833,-.5382;-.8103,.0406,.0276;.7854,.6935,-.0459;4.5192,-1.071,-.3805;-4.0173,-2.8904,-.0266;-1.729,3.3528,-.7012;2.022,.8328,.6967;2.4353,1.6979,.7429;-1.8014,-.6537,.8021;-1.563,-.8962,1.7004;2.7377,.1681,.563;-2.2683,-1.4296,.4097;-3.068,-2.795,-.1315;-2.8262,-3.2993,-.9112;3.9399,-.9859,.3795;4.4172,-1.3433,1.1315;-1.002,2.9385,-1.1732;-1.1056,3.1723,-2.0993;-.4968,1.4785,-.7885; -458.05313195 270.09185858 -728.14499053 -1159.43424728 431.28925675 -913.37318956 455.32005761 2.00600253 30.000004852242 30.000004852242 60.000009704483 -30.117055327754 -2.678042262646 -32.795097590400 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 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 -535.0587 -534.7670 -534.1793 -534.1757 -534.1552 -534.1357 -35.6060 -34.7125 -34.3812 -34.2925 -33.9619 -33.8350 -21.2159 -21.1900 -20.5868 -20.1972 -20.1590 -20.0540 -20.0469 -17.6073 -16.6726 -16.5467 -15.9283 -15.3562 -15.0940 -14.5593 -14.1474 -14.0205 -13.9489 -13.9345 -0.6221 -0.2197 -0.1911 0.7202 1.0145 1.8871 2.2936 2.2993 3.1351 4.8901 5.2302 6.5918 7.2476 17.4671 17.7566 18.4856 19.2865 19.5701 19.6456 20.2157 20.7811 21.7074 21.7749 22.0397 22.3452 22.7382 22.9219 23.2908 23.4043 24.0980 24.2428 24.7820 27.4025 27.8886 27.9963 28.1998 28.5228 28.8221 29.0037 29.5995 30.1156 30.7658 33.1666 34.4765 42.5072 43.1411 43.2302 44.2015 44.2483 44.4535 44.6019 44.6807 44.6886 44.7779 44.8302 44.8422 44.8706 45.0934 45.0979 45.4976 45.7978 46.2975 46.9071 48.3996 48.7217 49.7287 49.7923 61.3404 61.8319 61.8362 65.0842 65.4155 68.3183 68.8930 68.9049 69.9813 71.9490 72.1610 75.0548 76.4084 682.6453 684.1678 685.1432 689.4373 691.0487 694.3363 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.895887 0.511345 0.511217 0.454808 0.456006 0.462562 -0.882848 0.452416 -0.882126 0.454096 0.488456 0.488858 -0.831803 0.454632 -0.832468 0.455680 -0.829230 0.463546 0.500741 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8959 0.4887 0.4888 0.5452 0.5440 0.5374 8.8828 0.5476 8.8821 0.5459 0.5115 0.5111 8.8318 0.5454 8.8325 0.5443 8.8292 0.5365 0.4993 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 1.0000 -0.8959 0.5113 0.5112 0.4548 0.4560 0.4626 -0.8828 0.4524 -0.8821 0.4541 0.4885 0.4889 -0.8318 0.4546 -0.8325 0.4557 -0.8292 0.4635 0.5007 1.6848 0.7614 0.7624 0.7759 0.7748 0.7694 1.6761 0.7792 1.6793 0.7773 0.7848 0.7851 1.7112 0.7762 1.7089 0.7751 1.7280 0.7684 0.7766 1.6848 0.7614 0.7624 0.7759 0.7748 0.7694 1.6761 0.7792 1.6793 0.7773 0.7848 0.7851 1.7112 0.7762 1.7089 0.7751 1.7280 0.7684 0.7766 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5167 0.5221 0.5913 0.2409 0.2363 0.7749 0.7740 0.7682 0.7763 0.6329 0.7754 0.6312 0.1488 0.1513 0.7751 0.7743 0.7673 0.1809 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004551783 -458.019144594684 0.12277 -0.10125 0.02152 -0.12598 0.22291 0.09693 -0.37521 -0.13568 -0.51089 0.52045 1.32288 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1229,.5833,-.5382;-.8103,.0406,.0276;.7854,.6935,-.0459;4.5192,-1.071,-.3805;-4.0173,-2.8904,-.0266;-1.729,3.3528,-.7012;2.022,.8328,.6967;2.4353,1.6979,.7429;-1.8014,-.6537,.8021;-1.563,-.8962,1.7004;2.7377,.1681,.563;-2.2683,-1.4296,.4097;-3.068,-2.795,-.1315;-2.8262,-3.2993,-.9112;3.9399,-.9859,.3795;4.4172,-1.3433,1.1315;-1.002,2.9385,-1.1732;-1.1056,3.1723,-2.0993;-.4968,1.4785,-.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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.0918585783 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 2.291e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1229,.5833,-.5382;-.8103,.0406,.0276;.7854,.6935,-.0459;4.5192,-1.071,-.3805;-4.0173,-2.8904,-.0266;-1.729,3.3528,-.7012;2.022,.8328,.6967;2.4353,1.6979,.7429;-1.8014,-.6537,.8021;-1.563,-.8962,1.7004;2.7377,.1681,.563;-2.2683,-1.4296,.4097;-3.068,-2.795,-.1315;-2.8262,-3.2993,-.9112;3.9399,-.9859,.3795;4.4172,-1.3433,1.1315;-1.002,2.9385,-1.1732;-1.1056,3.1723,-2.0993;-.4968,1.4785,-.7885; -458.05313192 270.09185858 -728.14499050 -1159.43421925 431.28922875 -913.37317823 455.32004630 2.00600256 30.000004852208 30.000004852208 60.000009704416 -30.117055172368 -2.678042251906 -32.795097424274 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 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 -535.0578 -534.7657 -534.1782 -534.1776 -534.1564 -534.1357 -35.6056 -34.7120 -34.3814 -34.2927 -33.9621 -33.8351 -21.2157 -21.1897 -20.5864 -20.1972 -20.1593 -20.0537 -20.0475 -17.6072 -16.6728 -16.5464 -15.9281 -15.3563 -15.0939 -14.5588 -14.1476 -14.0208 -13.9492 -13.9344 -0.6220 -0.2197 -0.1912 0.7201 1.0144 1.8873 2.2937 2.2991 3.1353 4.8901 5.2302 6.5919 7.2477 17.4672 17.7567 18.4857 19.2867 19.5700 19.6456 20.2158 20.7811 21.7073 21.7750 22.0395 22.3453 22.7383 22.9219 23.2907 23.4043 24.0981 24.2428 24.7819 27.4024 27.8886 27.9965 28.2001 28.5223 28.8223 29.0039 29.5994 30.1154 30.7658 33.1668 34.4765 42.5072 43.1413 43.2304 44.2019 44.2486 44.4533 44.6018 44.6806 44.6886 44.7779 44.8298 44.8424 44.8706 45.0936 45.0974 45.4976 45.7977 46.2975 46.9073 48.3996 48.7219 49.7286 49.7923 61.3408 61.8315 61.8364 65.0839 65.4155 68.3186 68.8933 68.9045 69.9815 71.9490 72.1608 75.0550 76.4085 682.6453 684.1674 685.1438 689.4372 691.0482 694.3368 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.895876 0.511345 0.511215 0.454801 0.456014 0.462554 -0.882850 0.452416 -0.882143 0.454103 0.488455 0.488865 -0.831826 0.454644 -0.832454 0.455675 -0.829213 0.463539 0.500735 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8959 0.4887 0.4888 0.5452 0.5440 0.5374 8.8828 0.5476 8.8821 0.5459 0.5115 0.5111 8.8318 0.5454 8.8325 0.5443 8.8292 0.5365 0.4993 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 1.0000 -0.8959 0.5113 0.5112 0.4548 0.4560 0.4626 -0.8828 0.4524 -0.8821 0.4541 0.4885 0.4889 -0.8318 0.4546 -0.8325 0.4557 -0.8292 0.4635 0.5007 1.6848 0.7614 0.7624 0.7759 0.7748 0.7694 1.6761 0.7792 1.6793 0.7772 0.7848 0.7851 1.7112 0.7761 1.7089 0.7751 1.7280 0.7684 0.7766 1.6848 0.7614 0.7624 0.7759 0.7748 0.7694 1.6761 0.7792 1.6793 0.7772 0.7848 0.7851 1.7112 0.7761 1.7089 0.7751 1.7280 0.7684 0.7766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5167 0.5221 0.5913 0.2409 0.2363 0.7749 0.7740 0.7682 0.7763 0.6329 0.7754 0.6312 0.1488 0.1513 0.7751 0.7743 0.7673 0.1809 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004551783 -458.019144565581 0.12277 -0.10123 0.02154 -0.12598 0.22291 0.09693 -0.37521 -0.13569 -0.51089 0.52045 1.32289