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:.0341,.2383,-.6323;-.677,-.4922,-.4282;.9038,.1141,-.074;4.7067,-.8164,-1.1969;-4.7937,-.7397,.2224;-.7941,3.1538,.4123;2.1076,.0097,.7085;2.0995,-.5867,1.4608;-1.6139,-1.5464,-.12;-1.7152,-2.2365,-.7792;2.9787,-.1072,.261;-2.5143,-1.3142,.2079;-4.0336,-.9,.7855;-4.3726,-1.2979,1.5898;4.5097,-.3754,-.368;5.2439,.2162,-.1904;-.9804,2.6068,-.3546;-.9942,3.1931,-1.1151;-.3416,1.1598,-.5143; 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 270.8291610318 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 2.279e-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 0.009 sec Total time needed 0.012 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:.0341,.2383,-.6323;-.677,-.4922,-.4282;.9038,.1141,-.074;4.7067,-.8164,-1.1969;-4.7937,-.7397,.2224;-.7941,3.1538,.4123;2.1076,.0097,.7085;2.0995,-.5867,1.4608;-1.6139,-1.5464,-.12;-1.7152,-2.2365,-.7792;2.9787,-.1072,.261;-2.5143,-1.3142,.2079;-4.0336,-.9,.7855;-4.3726,-1.2979,1.5898;4.5097,-.3754,-.368;5.2439,.2162,-.1904;-.9804,2.6068,-.3546;-.9942,3.1931,-1.1151;-.3416,1.1598,-.5143; -458.05333122 270.82916103 -728.88249225 -1160.90923979 432.02674754 -913.37961691 455.32628569 2.00598921 30.000002665931 30.000002665931 60.000005331862 -30.117874166496 -2.678111864345 -32.795986030841 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 -535.0359 -534.7411 -534.2461 -534.1670 -534.1336 -534.1315 -35.5828 -34.6962 -34.4129 -34.2877 -33.9808 -33.8352 -21.2314 -21.1990 -20.5706 -20.2290 -20.1363 -20.0967 -20.0095 -17.5785 -16.6699 -16.5513 -15.8724 -15.3993 -15.1097 -14.5322 -14.1500 -14.0365 -13.9731 -13.9199 -0.5949 -0.2475 -0.1694 0.7276 1.0218 1.9024 2.2399 2.3391 3.1026 4.8687 5.3390 6.5476 7.2939 17.7539 17.8977 18.3473 19.1208 19.4320 19.6532 20.1504 20.5900 21.7262 21.9301 22.1072 22.3284 22.8761 22.9274 23.2021 23.4819 24.1676 24.2728 24.5834 27.5123 27.9641 28.1056 28.2687 28.4748 28.7204 29.0102 29.5706 30.0430 30.8790 32.7265 34.6418 42.5106 43.1925 43.2806 44.2253 44.2825 44.4105 44.5962 44.6236 44.6893 44.7345 44.7989 44.8605 44.8734 44.9462 45.1820 45.4673 45.7925 46.2981 47.0649 48.2577 48.5852 49.7447 50.0400 61.3665 61.7798 61.8795 65.0684 65.3903 68.3559 68.8702 68.9374 70.2049 71.9657 72.1573 74.9737 76.4759 682.6524 684.1552 685.1049 689.5686 691.0341 694.3424 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 -0.898924 0.511167 0.512073 0.454765 0.453877 0.462043 -0.882620 0.453919 -0.880991 0.453277 0.489167 0.486250 -0.830454 0.455809 -0.833137 0.456040 -0.827802 0.462873 0.502667 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 8.8989 0.4888 0.4879 0.5452 0.5461 0.5380 8.8826 0.5461 8.8810 0.5467 0.5108 0.5137 8.8305 0.5442 8.8331 0.5440 8.8278 0.5371 0.4973 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 -0.8989 0.5112 0.5121 0.4548 0.4539 0.4620 -0.8826 0.4539 -0.8810 0.4533 0.4892 0.4863 -0.8305 0.4558 -0.8331 0.4560 -0.8278 0.4629 0.5027 1.6798 0.7623 0.7609 0.7761 0.7766 0.7698 1.6783 0.7774 1.6789 0.7781 0.7848 0.7873 1.7120 0.7748 1.7091 0.7748 1.7293 0.7688 0.7747 1.6798 0.7623 0.7609 0.7761 0.7766 0.7698 1.6783 0.7774 1.6789 0.7781 0.7848 0.7873 1.7120 0.7748 1.7091 0.7748 1.7293 0.7688 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5191 0.5178 0.5887 0.2391 0.2387 0.7749 0.7759 0.7686 0.7755 0.6327 0.7755 0.6337 0.1495 0.1506 0.7743 0.7740 0.7678 0.1813 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 -0.004563173 -458.019411538908 -0.26467 -0.02086 -0.28553 0.14416 0.17301 0.31718 -0.15257 -0.10815 -0.26072 0.50010 1.27116 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:.0346,.2387,-.6336;-.6767,-.4917,-.4291;.9039,.1145,-.0744;4.7058,-.817,-1.1954;-4.7941,-.7368,.2258;-.7943,3.1541,.4117;2.1066,.0093,.7093;2.0973,-.5886,1.4609;-1.6127,-1.5469,-.1215;-1.7153,-2.236,-.7824;2.9778,-.1078,.262;-2.513,-1.3153,.2081;-4.0328,-.8997,.7873;-4.3699,-1.3016,1.5916;4.5086,-.3754,-.3668;5.2426,.217,-.1896;-.9802,2.6074,-.3561;-.9943,3.1948,-1.1165;-.3408,1.1604,-.5162; 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 270.8036759806 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 2.280e-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 0.009 sec Total time needed 0.012 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:.0346,.2387,-.6336;-.6767,-.4917,-.4291;.9039,.1145,-.0744;4.7058,-.817,-1.1954;-4.7941,-.7368,.2258;-.7943,3.1541,.4117;2.1066,.0093,.7093;2.0973,-.5886,1.4609;-1.6127,-1.5469,-.1215;-1.7153,-2.236,-.7824;2.9778,-.1078,.262;-2.513,-1.3153,.2081;-4.0328,-.8997,.7873;-4.3699,-1.3016,1.5916;4.5086,-.3754,-.3668;5.2426,.217,-.1896;-.9802,2.6074,-.3561;-.9943,3.1948,-1.1165;-.3408,1.1604,-.5162; -458.05334670 270.80367598 -728.85702268 -1160.86337584 432.00635316 -913.37057922 455.31723252 2.00600925 30.000002719523 30.000002719523 60.000005439046 -30.116698381967 -2.678010536754 -32.794708918721 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 -535.0352 -534.7408 -534.2459 -534.1705 -534.1342 -534.1319 -35.5807 -34.6892 -34.4041 -34.2839 -33.9756 -33.8321 -21.2300 -21.1956 -20.5632 -20.2233 -20.1352 -20.0869 -20.0074 -17.5763 -16.6670 -16.5481 -15.8697 -15.3987 -15.1088 -14.5295 -14.1497 -14.0342 -13.9709 -13.9198 -0.5986 -0.2535 -0.1716 0.7223 1.0172 1.8979 2.2329 2.3366 3.1004 4.8643 5.3334 6.5460 7.2901 17.7565 17.8983 18.3484 19.1227 19.4363 19.6529 20.1493 20.5859 21.7199 21.9255 22.1070 22.3198 22.8706 22.9220 23.1984 23.4741 24.1633 24.2698 24.5829 27.5111 27.9626 28.0972 28.2679 28.4756 28.7149 29.0080 29.5672 30.0414 30.8802 32.7235 34.6401 42.5069 43.1938 43.2814 44.2299 44.2874 44.4094 44.5957 44.6253 44.6909 44.7378 44.8004 44.8612 44.8743 44.9532 45.1826 45.4682 45.7937 46.2995 47.0643 48.2601 48.5871 49.7442 50.0378 61.3521 61.7550 61.8726 65.0612 65.3645 68.3353 68.8368 68.9277 70.2005 71.9397 72.1447 74.9632 76.4738 682.6471 684.1507 685.1018 689.5634 691.0285 694.3425 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 -0.898897 0.511116 0.512028 0.454766 0.453903 0.462006 -0.882570 0.453901 -0.880846 0.453296 0.489172 0.486139 -0.830395 0.455719 -0.833114 0.456052 -0.827775 0.462853 0.502645 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 8.8989 0.4889 0.4880 0.5452 0.5461 0.5380 8.8826 0.5461 8.8808 0.5467 0.5108 0.5139 8.8304 0.5443 8.8331 0.5439 8.8278 0.5371 0.4974 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 -0.8989 0.5111 0.5120 0.4548 0.4539 0.4620 -0.8826 0.4539 -0.8808 0.4533 0.4892 0.4861 -0.8304 0.4557 -0.8331 0.4561 -0.8278 0.4629 0.5026 1.6799 0.7623 0.7609 0.7761 0.7766 0.7698 1.6784 0.7774 1.6791 0.7781 0.7848 0.7874 1.7119 0.7749 1.7092 0.7748 1.7292 0.7689 0.7747 1.6799 0.7623 0.7609 0.7761 0.7766 0.7698 1.6784 0.7774 1.6791 0.7781 0.7848 0.7874 1.7119 0.7749 1.7092 0.7748 1.7292 0.7689 0.7747 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5190 0.5178 0.5888 0.2391 0.2388 0.7749 0.7758 0.7686 0.7755 0.6326 0.7755 0.6338 0.1495 0.1506 0.7744 0.7740 0.7678 0.1813 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 -0.004562766 -458.019417444541 -0.26664 -0.01982 -0.28645 0.14311 0.17292 0.31602 -0.15169 -0.10882 -0.26051 0.49979 1.27037 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:.0351,.2394,-.6355;-.676,-.4918,-.4326;.9035,.1149,-.0748;4.7045,-.8179,-1.193;-4.7933,-.7333,.2324;-.7946,3.1546,.41;2.1048,.0084,.7106;2.0942,-.5913,1.4608;-1.6114,-1.5471,-.1236;-1.7155,-2.2346,-.7862;2.9764,-.1083,.264;-2.5114,-1.3143,.2057;-4.0305,-.9006,.7908;-4.3656,-1.3069,1.5939;4.5069,-.3756,-.3647;5.2404,.2177,-.1883;-.9799,2.6084,-.3584;-.9939,3.1967,-1.1182;-.3407,1.1609,-.5178; 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 270.8105758762 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 2.281e-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:.0351,.2394,-.6355;-.676,-.4918,-.4326;.9035,.1149,-.0748;4.7045,-.8179,-1.193;-4.7933,-.7333,.2324;-.7946,3.1546,.41;2.1048,.0084,.7106;2.0942,-.5913,1.4608;-1.6114,-1.5471,-.1236;-1.7155,-2.2346,-.7862;2.9764,-.1083,.264;-2.5114,-1.3143,.2057;-4.0305,-.9006,.7908;-4.3656,-1.3069,1.5939;4.5069,-.3756,-.3647;5.2404,.2177,-.1883;-.9799,2.6084,-.3584;-.9939,3.1967,-1.1182;-.3407,1.1609,-.5178; -458.05335040 270.81057588 -728.86392628 -1160.87791256 432.01398628 -913.36991249 455.31656209 2.00601074 30.000002732820 30.000002732820 60.000005465641 -30.116532924849 -2.677988866980 -32.794521791830 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 -535.0360 -534.7415 -534.2470 -534.1762 -534.1357 -534.1329 -35.5805 -34.6881 -34.4036 -34.2840 -33.9770 -33.8329 -21.2306 -21.1934 -20.5611 -20.2235 -20.1360 -20.0859 -20.0078 -17.5769 -16.6677 -16.5483 -15.8704 -15.4007 -15.1089 -14.5291 -14.1524 -14.0349 -13.9709 -13.9211 -0.5996 -0.2548 -0.1723 0.7202 1.0156 1.8973 2.2323 2.3355 3.0980 4.8615 5.3306 6.5436 7.2863 17.7560 17.9001 18.3462 19.1225 19.4409 19.6530 20.1464 20.5833 21.7215 21.9224 22.1069 22.3197 22.8707 22.9203 23.1962 23.4725 24.1634 24.2687 24.5828 27.5116 27.9633 28.0898 28.2665 28.4752 28.7175 29.0012 29.5641 30.0372 30.8787 32.7227 34.6394 42.5044 43.1920 43.2819 44.2315 44.2889 44.4098 44.5918 44.6231 44.6889 44.7369 44.7976 44.8605 44.8732 44.9542 45.1814 45.4676 45.7921 46.2985 47.0609 48.2582 48.5865 49.7423 50.0387 61.3493 61.7512 61.8704 65.0621 65.3562 68.3319 68.8304 68.9250 70.1930 71.9246 72.1424 74.9526 76.4757 682.6447 684.1483 685.0984 689.5602 691.0264 694.3409 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 -0.898896 0.511019 0.512010 0.454785 0.453921 0.461982 -0.882546 0.453914 -0.880643 0.453305 0.489188 0.486067 -0.830489 0.455739 -0.833106 0.456069 -0.827831 0.462860 0.502650 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 8.8989 0.4890 0.4880 0.5452 0.5461 0.5380 8.8825 0.5461 8.8806 0.5467 0.5108 0.5139 8.8305 0.5443 8.8331 0.5439 8.8278 0.5371 0.4973 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 -0.8989 0.5110 0.5120 0.4548 0.4539 0.4620 -0.8825 0.4539 -0.8806 0.4533 0.4892 0.4861 -0.8305 0.4557 -0.8331 0.4561 -0.8278 0.4629 0.5027 1.6799 0.7624 0.7609 0.7761 0.7766 0.7698 1.6784 0.7774 1.6794 0.7781 0.7848 0.7875 1.7118 0.7749 1.7092 0.7748 1.7291 0.7689 0.7747 1.6799 0.7624 0.7609 0.7761 0.7766 0.7698 1.6784 0.7774 1.6794 0.7781 0.7848 0.7875 1.7118 0.7749 1.7092 0.7748 1.7291 0.7689 0.7747 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5190 0.5177 0.5889 0.2392 0.2389 0.7749 0.7758 0.7686 0.7755 0.6326 0.7755 0.6340 0.1496 0.1505 0.7743 0.7739 0.7678 0.1812 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 -0.004562977 -458.019420361748 -0.26922 -0.01858 -0.28780 0.14443 0.17220 0.31663 -0.15296 -0.10914 -0.26209 0.50177 1.27540 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:.0351,.2394,-.6355;-.676,-.4918,-.4326;.9035,.1149,-.0748;4.7045,-.8179,-1.193;-4.7933,-.7333,.2324;-.7946,3.1546,.41;2.1048,.0084,.7106;2.0942,-.5913,1.4608;-1.6114,-1.5471,-.1236;-1.7155,-2.2346,-.7862;2.9764,-.1083,.264;-2.5114,-1.3143,.2057;-4.0305,-.9006,.7908;-4.3656,-1.3069,1.5939;4.5069,-.3756,-.3647;5.2404,.2177,-.1883;-.9799,2.6084,-.3584;-.9939,3.1967,-1.1182;-.3407,1.1609,-.5178; 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 270.8105758762 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 2.281e-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:.0351,.2394,-.6355;-.676,-.4918,-.4326;.9035,.1149,-.0748;4.7045,-.8179,-1.193;-4.7933,-.7333,.2324;-.7946,3.1546,.41;2.1048,.0084,.7106;2.0942,-.5913,1.4608;-1.6114,-1.5471,-.1236;-1.7155,-2.2346,-.7862;2.9764,-.1083,.264;-2.5114,-1.3143,.2057;-4.0305,-.9006,.7908;-4.3656,-1.3069,1.5939;4.5069,-.3756,-.3647;5.2404,.2177,-.1883;-.9799,2.6084,-.3584;-.9939,3.1967,-1.1182;-.3407,1.1609,-.5178; -458.05334801 270.81057588 -728.86392389 -1160.87777913 432.01385524 -913.36976134 455.31641332 2.00601106 30.000002732738 30.000002732738 60.000005465477 -30.116528546959 -2.677988704121 -32.794517251080 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 -535.0356 -534.7413 -534.2467 -534.1757 -534.1357 -534.1328 -35.5805 -34.6881 -34.4035 -34.2839 -33.9770 -33.8329 -21.2306 -21.1934 -20.5611 -20.2234 -20.1360 -20.0859 -20.0078 -17.5769 -16.6676 -16.5482 -15.8703 -15.4007 -15.1088 -14.5291 -14.1524 -14.0348 -13.9708 -13.9211 -0.5996 -0.2548 -0.1723 0.7202 1.0157 1.8973 2.2323 2.3354 3.0980 4.8615 5.3306 6.5436 7.2863 17.7560 17.9001 18.3463 19.1225 19.4409 19.6529 20.1465 20.5832 21.7216 21.9224 22.1070 22.3197 22.8707 22.9203 23.1962 23.4726 24.1635 24.2687 24.5828 27.5116 27.9633 28.0899 28.2665 28.4751 28.7176 29.0012 29.5641 30.0372 30.8788 32.7228 34.6394 42.5045 43.1920 43.2820 44.2316 44.2890 44.4098 44.5918 44.6232 44.6890 44.7369 44.7976 44.8605 44.8732 44.9542 45.1813 45.4676 45.7921 46.2985 47.0610 48.2582 48.5865 49.7423 50.0388 61.3494 61.7512 61.8703 65.0621 65.3563 68.3319 68.8304 68.9250 70.1930 71.9247 72.1424 74.9526 76.4757 682.6449 684.1484 685.0985 689.5604 691.0266 694.3411 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 -0.898890 0.511017 0.512008 0.454785 0.453920 0.461980 -0.882544 0.453913 -0.880637 0.453303 0.489187 0.486064 -0.830486 0.455738 -0.833107 0.456069 -0.827828 0.462859 0.502648 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 8.8989 0.4890 0.4880 0.5452 0.5461 0.5380 8.8825 0.5461 8.8806 0.5467 0.5108 0.5139 8.8305 0.5443 8.8331 0.5439 8.8278 0.5371 0.4974 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 -0.8989 0.5110 0.5120 0.4548 0.4539 0.4620 -0.8825 0.4539 -0.8806 0.4533 0.4892 0.4861 -0.8305 0.4557 -0.8331 0.4561 -0.8278 0.4629 0.5026 1.6799 0.7624 0.7609 0.7761 0.7766 0.7698 1.6784 0.7774 1.6794 0.7781 0.7848 0.7875 1.7118 0.7749 1.7092 0.7748 1.7291 0.7689 0.7747 1.6799 0.7624 0.7609 0.7761 0.7766 0.7698 1.6784 0.7774 1.6794 0.7781 0.7848 0.7875 1.7118 0.7749 1.7092 0.7748 1.7291 0.7689 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5190 0.5177 0.5889 0.2392 0.2389 0.7749 0.7758 0.7686 0.7755 0.6326 0.7755 0.6340 0.1496 0.1505 0.7744 0.7739 0.7678 0.1812 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 -0.004562977 -458.019417971872 -0.26922 -0.01855 -0.28777 0.14443 0.17218 0.31661 -0.15296 -0.10912 -0.26208 0.50174 1.27531