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:.0185,.6658,.0791;.1096,1.5656,-.3498;.9487,.2086,.178;3.6236,-2.3965,2.4963;2.9743,-.0509,-.1426;.0067,3.1704,-1.9277;-1.5668,-.6998,-1.2515;-2.5088,-.7583,-.9672;-4.1276,-.9238,-.5525;-4.8468,-.8321,-1.181;-1.295,-1.5829,-1.5148;-4.5235,-.9665,.3199;2.214,-.4728,.2646;2.5254,-.8655,1.114;3.2115,-1.5305,2.4933;2.9783,-1.3297,3.4018;.3298,2.9893,-1.0414;.2048,3.7932,-.5322;-.6462,.072,-.4599; 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 269.0256292026 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 2.288e-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 0.008 sec Total time needed 0.011 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:.0185,.6658,.0791;.1096,1.5656,-.3498;.9487,.2086,.178;3.6236,-2.3965,2.4963;2.9743,-.0509,-.1426;.0067,3.1704,-1.9277;-1.5668,-.6998,-1.2515;-2.5088,-.7583,-.9672;-4.1276,-.9238,-.5525;-4.8468,-.8321,-1.181;-1.295,-1.5829,-1.5148;-4.5235,-.9665,.3199;2.214,-.4728,.2646;2.5254,-.8655,1.114;3.2115,-1.5305,2.4933;2.9783,-1.3297,3.4018;.3298,2.9893,-1.0414;.2048,3.7932,-.5322;-.6462,.072,-.4599; -458.05300639 269.02562920 -727.07863559 -1157.30727310 430.22863751 -913.37370038 455.32069399 2.00600085 30.000000234626 30.000000234626 60.000000469252 -30.117906375131 -2.678041011130 -32.795947386262 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 -535.0707 -534.7515 -534.1762 -534.1537 -534.1482 -534.1373 -35.6195 -34.7052 -34.3710 -34.2704 -33.9601 -33.8409 -21.2317 -21.2011 -20.5814 -20.1977 -20.1587 -20.0457 -20.0377 -17.6374 -16.6963 -16.5688 -15.9097 -15.3114 -15.0655 -14.5425 -14.1747 -14.0258 -13.9409 -13.9180 -0.6171 -0.2100 -0.1749 0.7303 1.0218 1.9021 2.3118 2.3310 3.1369 4.8700 5.1966 6.5948 7.2523 17.3897 17.7569 18.4459 19.2842 19.5967 19.7002 20.1605 20.8536 21.5781 21.9159 21.9981 22.3661 22.6899 22.8711 23.2985 23.4981 23.9939 24.4594 24.6729 27.4521 27.5690 27.9900 28.1710 28.5542 28.7779 29.4709 29.7928 29.9757 30.8365 33.1757 34.3655 42.4884 43.1510 43.1848 44.2183 44.2879 44.4865 44.5993 44.6879 44.6997 44.7611 44.8455 44.8532 44.8622 45.2049 45.2982 45.6009 45.7332 46.2820 46.8497 48.3482 48.7380 49.6680 49.7836 61.3641 61.8381 61.8766 65.0256 65.1496 68.3583 68.8927 68.9353 69.9447 71.9553 72.0832 74.9906 76.5081 682.6564 684.1530 685.1145 689.3306 690.9988 694.3387 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 -0.895627 0.500905 0.511743 0.456008 0.453971 0.462478 -0.881634 0.490163 -0.836435 0.456422 0.454490 0.455656 -0.883702 0.490143 -0.834299 0.455292 -0.830196 0.463402 0.511218 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 8.8956 0.4991 0.4883 0.5440 0.5460 0.5375 8.8816 0.5098 8.8364 0.5436 0.5455 0.5443 8.8837 0.5099 8.8343 0.5447 8.8302 0.5366 0.4888 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 -0.8956 0.5009 0.5117 0.4560 0.4540 0.4625 -0.8816 0.4902 -0.8364 0.4564 0.4545 0.4557 -0.8837 0.4901 -0.8343 0.4553 -0.8302 0.4634 0.5112 1.6859 0.7767 0.7609 0.7749 0.7774 0.7695 1.6800 0.7831 1.7038 0.7746 0.7772 0.7755 1.6766 0.7839 1.7075 0.7758 1.7263 0.7685 0.7615 1.6859 0.7767 0.7609 0.7749 0.7774 0.7695 1.6800 0.7831 1.7038 0.7746 0.7772 0.7755 1.6766 0.7839 1.7075 0.7758 1.7263 0.7685 0.7615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5930 0.5199 0.5184 0.1792 0.2370 0.7739 0.7755 0.7683 0.6344 0.7749 0.2395 0.1458 0.7736 0.7740 0.6327 0.1485 0.7744 0.7674 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.004537255 -458.019037523593 -0.51223 0.03956 -0.47267 -0.02799 0.25037 0.22238 0.37385 -0.04881 0.32504 0.61524 1.56382 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:.0181,.6666,.0783;.1096,1.5663,-.3509;.9484,.2094,.1781;3.6169,-2.3993,2.4987;2.9742,-.0504,-.1427;.0109,3.1693,-1.9276;-1.5679,-.6982,-1.2537;-2.509,-.7589,-.968;-4.1259,-.9273,-.5516;-4.8471,-.8319,-1.1772;-1.2951,-1.5803,-1.5181;-4.519,-.9692,.3222;2.214,-.4735,.2638;2.5252,-.8657,1.1133;3.2089,-1.531,2.4925;2.9807,-1.3253,3.4013;.3319,2.9892,-1.0403;.2024,3.7934,-.5311;-.6465,.0722,-.4606; 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 269.0439073563 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 2.292e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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:.0181,.6666,.0783;.1096,1.5663,-.3509;.9484,.2094,.1781;3.6169,-2.3993,2.4987;2.9742,-.0504,-.1427;.0109,3.1693,-1.9276;-1.5679,-.6982,-1.2537;-2.509,-.7589,-.968;-4.1259,-.9273,-.5516;-4.8471,-.8319,-1.1772;-1.2951,-1.5803,-1.5181;-4.519,-.9692,.3222;2.214,-.4735,.2638;2.5252,-.8657,1.1133;3.2089,-1.531,2.4925;2.9807,-1.3253,3.4013;.3319,2.9892,-1.0403;.2024,3.7934,-.5311;-.6465,.0722,-.4606; -458.05302011 269.04390736 -727.09692747 -1157.34350998 430.24658251 -913.37094798 455.31792787 2.00600699 30.000000300073 30.000000300073 60.000000600145 -30.117571784015 -2.678030324907 -32.795602108922 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 -535.0680 -534.7520 -534.1763 -534.1507 -534.1502 -534.1387 -35.6161 -34.7023 -34.3720 -34.2709 -33.9601 -33.8401 -21.2280 -21.1976 -20.5779 -20.2005 -20.1570 -20.0468 -20.0308 -17.6363 -16.6989 -16.5699 -15.9096 -15.3113 -15.0641 -14.5440 -14.1738 -14.0241 -13.9430 -13.9183 -0.6206 -0.2113 -0.1757 0.7304 1.0229 1.8940 2.3103 2.3272 3.1356 4.8760 5.2058 6.5961 7.2457 17.3945 17.7607 18.4437 19.2818 19.5912 19.6933 20.1553 20.8442 21.5822 21.9130 22.0002 22.3586 22.6919 22.8740 23.3000 23.5003 23.9953 24.4588 24.6733 27.4492 27.5698 27.9860 28.1734 28.5620 28.7809 29.4739 29.7897 29.9760 30.8346 33.1763 34.3672 42.4902 43.1524 43.1868 44.2177 44.2836 44.4858 44.5983 44.6866 44.7004 44.7589 44.8448 44.8530 44.8641 45.2046 45.2966 45.5974 45.7336 46.2756 46.8492 48.3454 48.7349 49.6668 49.7808 61.3468 61.8365 61.8659 65.0291 65.1696 68.3332 68.8913 68.9216 69.9502 71.9870 72.1183 74.9801 76.4666 682.6553 684.1511 685.1181 689.3447 691.0057 694.3367 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 -0.895673 0.500877 0.511623 0.455995 0.453869 0.462475 -0.881640 0.490146 -0.836358 0.456474 0.454458 0.455609 -0.883578 0.490143 -0.834253 0.455240 -0.829978 0.463431 0.511140 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 0.4991 0.4884 0.5440 0.5461 0.5375 8.8816 0.5099 8.8364 0.5435 0.5455 0.5444 8.8836 0.5099 8.8343 0.5448 8.8300 0.5366 0.4889 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 0.5009 0.5116 0.4560 0.4539 0.4625 -0.8816 0.4901 -0.8364 0.4565 0.4545 0.4556 -0.8836 0.4901 -0.8343 0.4552 -0.8300 0.4634 0.5111 1.6858 0.7767 0.7611 0.7750 0.7775 0.7694 1.6801 0.7832 1.7040 0.7746 0.7772 0.7756 1.6769 0.7839 1.7076 0.7758 1.7267 0.7685 0.7616 1.6858 0.7767 0.7611 0.7750 0.7775 0.7694 1.6801 0.7832 1.7040 0.7746 0.7772 0.7756 1.6769 0.7839 1.7076 0.7758 1.7267 0.7685 0.7616 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5926 0.5200 0.5184 0.1795 0.2371 0.7739 0.7756 0.7683 0.6343 0.7750 0.2395 0.1460 0.7735 0.7741 0.6327 0.1484 0.7745 0.7674 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.004537895 -458.019037688634 -0.51137 0.03870 -0.47267 -0.02154 0.25143 0.22989 0.38030 -0.04997 0.33033 0.62080 1.57794 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:.0181,.6666,.0783;.1096,1.5663,-.3509;.9484,.2094,.1781;3.6169,-2.3993,2.4987;2.9742,-.0504,-.1427;.0109,3.1693,-1.9276;-1.5679,-.6982,-1.2537;-2.509,-.7589,-.968;-4.1259,-.9273,-.5516;-4.8471,-.8319,-1.1772;-1.2951,-1.5803,-1.5181;-4.519,-.9692,.3222;2.214,-.4735,.2638;2.5252,-.8657,1.1133;3.2089,-1.531,2.4925;2.9807,-1.3253,3.4013;.3319,2.9892,-1.0403;.2024,3.7934,-.5311;-.6465,.0722,-.4606; 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 269.0439073563 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 2.292e-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 0.008 sec Total time needed 0.011 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:.0181,.6666,.0783;.1096,1.5663,-.3509;.9484,.2094,.1781;3.6169,-2.3993,2.4987;2.9742,-.0504,-.1427;.0109,3.1693,-1.9276;-1.5679,-.6982,-1.2537;-2.509,-.7589,-.968;-4.1259,-.9273,-.5516;-4.8471,-.8319,-1.1772;-1.2951,-1.5803,-1.5181;-4.519,-.9692,.3222;2.214,-.4735,.2638;2.5252,-.8657,1.1133;3.2089,-1.531,2.4925;2.9807,-1.3253,3.4013;.3319,2.9892,-1.0403;.2024,3.7934,-.5311;-.6465,.0722,-.4606; 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