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:-.1522,.1969,-.6574;-.8545,-.3636,-.1261;.8182,-.0166,-.3584;4.3813,1.9826,.6374;-3.1928,-3.293,-1.482;-.8029,3.2274,-1.3068;2.1451,-.3939,.0903;2.6657,-.935,-.5084;-1.8496,-1.0997,.5945;-1.5682,-1.547,1.3966;2.7471,.2855,.4752;-2.4198,-1.7338,.0979;-3.3845,-2.8776,-.6384;-4.34,-2.8617,-.55;3.767,1.4459,1.1459;4.1703,1.3057,2.0062;-.593,2.7449,-.5016;-1.1335,3.122,.1982;-.3454,1.1783,-.5921; 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 271.0788657100 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 2.275e-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 0.006 sec Total time needed 0.009 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:-.1522,.1969,-.6574;-.8545,-.3636,-.1261;.8182,-.0166,-.3584;4.3813,1.9826,.6374;-3.1928,-3.293,-1.482;-.8029,3.2274,-1.3068;2.1451,-.3939,.0903;2.6657,-.935,-.5084;-1.8496,-1.0997,.5945;-1.5682,-1.547,1.3966;2.7471,.2855,.4752;-2.4198,-1.7338,.0979;-3.3845,-2.8776,-.6384;-4.34,-2.8617,-.55;3.767,1.4459,1.1459;4.1703,1.3057,2.0062;-.593,2.7449,-.5016;-1.1335,3.122,.1982;-.3454,1.1783,-.5921; -458.05336086 271.07886571 -729.13222657 -1161.40308455 432.27085798 -913.36654634 455.31318548 2.00601822 29.999995768581 29.999995768581 59.999991537163 -30.115943825100 -2.678009921077 -32.793953746177 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 -535.0410 -534.7524 -534.2259 -534.1704 -534.1604 -534.1598 -35.5898 -34.6879 -34.3940 -34.3000 -33.9737 -33.8432 -21.2373 -21.1822 -20.5701 -20.2018 -20.1685 -20.0729 -20.0443 -17.5818 -16.6761 -16.5479 -15.8675 -15.3950 -15.1323 -14.5352 -14.1549 -14.0399 -13.9628 -13.9427 -0.6081 -0.2556 -0.1903 0.7122 1.0108 1.8859 2.2406 2.3106 3.0947 4.8668 5.3345 6.5489 7.2631 17.7462 17.9491 18.3054 19.1517 19.4708 19.6188 20.1356 20.5402 21.7194 21.9143 22.0828 22.2718 22.8463 22.9177 23.2253 23.4127 24.1842 24.2620 24.6180 27.4591 27.8933 28.1139 28.2530 28.5088 28.7609 28.9846 29.5817 29.9664 30.8880 32.6962 34.6771 42.5049 43.1856 43.2669 44.2161 44.2830 44.3953 44.5535 44.6331 44.6692 44.7396 44.8083 44.8413 44.8678 45.0074 45.1100 45.4788 45.7915 46.3082 47.0384 48.2828 48.5896 49.7097 50.0358 61.3281 61.7466 61.8411 65.1153 65.3280 68.2998 68.8162 68.9059 70.2076 71.9171 72.2475 74.8547 76.5500 682.6379 684.1482 685.1185 689.5778 691.0380 694.3576 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 -0.898487 0.511147 0.510005 0.453913 0.454736 0.463111 -0.881399 0.452987 -0.881163 0.453941 0.486169 0.489185 -0.832020 0.456656 -0.831259 0.455687 -0.827698 0.462114 0.502374 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 8.8985 0.4889 0.4900 0.5461 0.5453 0.5369 8.8814 0.5470 8.8812 0.5461 0.5138 0.5108 8.8320 0.5433 8.8313 0.5443 8.8277 0.5379 0.4976 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 -0.8985 0.5111 0.5100 0.4539 0.4547 0.4631 -0.8814 0.4530 -0.8812 0.4539 0.4862 0.4892 -0.8320 0.4567 -0.8313 0.4557 -0.8277 0.4621 0.5024 1.6802 0.7613 0.7638 0.7767 0.7761 0.7687 1.6781 0.7784 1.6806 0.7774 0.7875 0.7847 1.7113 0.7743 1.7103 0.7750 1.7297 0.7697 0.7752 1.6802 0.7613 0.7638 0.7767 0.7761 0.7687 1.6781 0.7784 1.6806 0.7774 0.7875 0.7847 1.7113 0.7743 1.7103 0.7750 1.7297 0.7697 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5142 0.5230 0.5885 0.2429 0.2367 0.7758 0.7749 0.7675 0.7758 0.6352 0.7755 0.6300 0.1492 0.1521 0.7734 0.7743 0.7684 0.1821 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 -0.004570285 -458.019399052758 0.22382 -0.10879 0.11503 0.25959 0.14992 0.40951 -0.15202 -0.12320 -0.27521 0.50663 1.28775 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:-.1506,.1984,-.6565;-.854,-.366,-.1307;.8199,-.0176,-.3591;4.3795,1.9837,.6412;-3.1931,-3.2939,-1.4814;-.8058,3.2274,-1.3075;2.1458,-.3945,.0904;2.6664,-.934,-.5092;-1.8478,-1.0996,.5945;-1.5666,-1.5475,1.3963;2.7478,.2846,.4752;-2.4233,-1.731,.1;-3.3839,-2.8778,-.6381;-4.3395,-2.8618,-.5495;3.7656,1.4454,1.1457;4.1702,1.3017,2.0043;-.5946,2.7459,-.5032;-1.1337,3.1247,.196;-.3441,1.1794,-.5872; 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 271.1039181824 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 2.275e-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:-.1506,.1984,-.6565;-.854,-.366,-.1307;.8199,-.0176,-.3591;4.3795,1.9837,.6412;-3.1931,-3.2939,-1.4814;-.8058,3.2274,-1.3075;2.1458,-.3945,.0904;2.6664,-.934,-.5092;-1.8478,-1.0996,.5945;-1.5666,-1.5475,1.3963;2.7478,.2846,.4752;-2.4233,-1.731,.1;-3.3839,-2.8778,-.6381;-4.3395,-2.8618,-.5495;3.7656,1.4454,1.1457;4.1702,1.3017,2.0043;-.5946,2.7459,-.5032;-1.1337,3.1247,.196;-.3441,1.1794,-.5872; -458.05335909 271.10391818 -729.15727727 -1161.44858660 432.29130933 -913.37410596 455.32074687 2.00600151 29.999996666488 29.999996666488 59.999993332975 -30.116959711618 -2.678097867169 -32.795057578788 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 -535.0364 -534.7470 -534.2265 -534.1716 -534.1601 -534.1595 -35.5850 -34.6953 -34.4016 -34.3067 -33.9798 -33.8453 -21.2388 -21.1826 -20.5721 -20.2084 -20.1677 -20.0781 -20.0432 -17.5835 -16.6800 -16.5529 -15.8723 -15.3986 -15.1250 -14.5348 -14.1546 -14.0414 -13.9669 -13.9463 -0.6008 -0.2478 -0.1897 0.7154 1.0132 1.8965 2.2484 2.3098 3.0976 4.8680 5.3365 6.5539 7.2665 17.7403 17.9529 18.3079 19.1378 19.4619 19.6189 20.1322 20.5451 21.7305 21.9167 22.0807 22.3009 22.8588 22.9220 23.2269 23.4223 24.1919 24.2652 24.6139 27.4680 27.9010 28.1121 28.2645 28.5102 28.7689 28.9898 29.5816 29.9660 30.8947 32.7032 34.6654 42.5076 43.1919 43.2716 44.2173 44.2806 44.3977 44.5580 44.6339 44.6653 44.7368 44.8041 44.8401 44.8674 44.9911 45.1084 45.4722 45.7899 46.3083 47.0480 48.2754 48.5925 49.7026 50.0365 61.3553 61.7753 61.8412 65.1089 65.3478 68.3361 68.8594 68.9087 70.2189 71.9419 72.2308 74.8642 76.5572 682.6434 684.1542 685.1212 689.5799 691.0408 694.3533 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 -0.898847 0.511334 0.510155 0.453962 0.454791 0.463093 -0.881347 0.452944 -0.881354 0.454033 0.486221 0.489174 -0.831994 0.456529 -0.831158 0.455571 -0.827691 0.462003 0.502582 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 8.8988 0.4887 0.4898 0.5460 0.5452 0.5369 8.8813 0.5471 8.8814 0.5460 0.5138 0.5108 8.8320 0.5435 8.8312 0.5444 8.8277 0.5380 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 -0.8988 0.5113 0.5102 0.4540 0.4548 0.4631 -0.8813 0.4529 -0.8814 0.4540 0.4862 0.4892 -0.8320 0.4565 -0.8312 0.4556 -0.8277 0.4620 0.5026 1.6797 0.7612 0.7637 0.7766 0.7760 0.7687 1.6782 0.7784 1.6805 0.7773 0.7874 0.7847 1.7114 0.7744 1.7106 0.7751 1.7296 0.7698 0.7749 1.6797 0.7612 0.7637 0.7766 0.7760 0.7687 1.6782 0.7784 1.6805 0.7773 0.7874 0.7847 1.7114 0.7744 1.7106 0.7751 1.7296 0.7698 0.7749 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5142 0.5227 0.5884 0.2429 0.2369 0.7758 0.7749 0.7676 0.7758 0.6352 0.7754 0.6301 0.1493 0.1520 0.7736 0.7745 0.7686 0.1819 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 -0.004570071 -458.019412280290 0.21906 -0.10642 0.11263 0.25640 0.15034 0.40675 -0.15082 -0.12304 -0.27386 0.50312 1.27882 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:-.1491,.1992,-.6531;-.8517,-.3623,-.1241;.822,-.0165,-.3568;4.3766,1.9867,.6473;-3.196,-3.2964,-1.4801;-.8105,3.2275,-1.3092;2.1474,-.3951,.0893;2.6674,-.9322,-.5127;-1.8476,-1.1001,.5941;-1.5676,-1.5479,1.3963;2.7497,.2837,.4738;-2.4193,-1.733,.0968;-3.3848,-2.8775,-.6378;-4.3402,-2.8614,-.548;3.7638,1.4439,1.1464;4.1706,1.2942,2.0026;-.5963,2.7469,-.5061;-1.1331,3.1272,.1934;-.3431,1.1806,-.5909; 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 271.1211291109 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 2.271e-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 0.006 sec Total time needed 0.009 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:-.1491,.1992,-.6531;-.8517,-.3623,-.1241;.822,-.0165,-.3568;4.3766,1.9867,.6473;-3.196,-3.2964,-1.4801;-.8105,3.2275,-1.3092;2.1474,-.3951,.0893;2.6674,-.9322,-.5127;-1.8476,-1.1001,.5941;-1.5676,-1.5479,1.3963;2.7497,.2837,.4738;-2.4193,-1.733,.0968;-3.3848,-2.8775,-.6378;-4.3402,-2.8614,-.548;3.7638,1.4439,1.1464;4.1706,1.2942,2.0026;-.5963,2.7469,-.5061;-1.1331,3.1272,.1934;-.3431,1.1806,-.5909; -458.05335609 271.12112911 -729.17448520 -1161.47952527 432.30504007 -913.38088624 455.32753016 2.00598652 29.999995642855 29.999995642855 59.999991285710 -30.117810969895 -2.678185091400 -32.795996061295 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 -535.0326 -534.7452 -534.2305 -534.1692 -534.1614 -534.1551 -35.5830 -34.7029 -34.4093 -34.3102 -33.9842 -33.8456 -21.2438 -21.1818 -20.5723 -20.2158 -20.1637 -20.0802 -20.0385 -17.5836 -16.6837 -16.5606 -15.8718 -15.4008 -15.1258 -14.5363 -14.1548 -14.0419 -13.9707 -13.9453 -0.5962 -0.2441 -0.1864 0.7190 1.0159 1.9019 2.2506 2.3122 3.0998 4.8734 5.3406 6.5619 7.2761 17.7489 17.9644 18.2965 19.1294 19.4447 19.6113 20.1327 20.5354 21.7382 21.9214 22.0893 22.3226 22.8654 22.9320 23.2312 23.4371 24.1865 24.2737 24.6172 27.4709 27.8976 28.1028 28.2705 28.5085 28.7784 28.9901 29.5894 29.9773 30.8948 32.7036 34.6794 42.5110 43.1930 43.2818 44.2175 44.2743 44.3987 44.5568 44.6301 44.6675 44.7325 44.8003 44.8441 44.8688 44.9736 45.1101 45.4696 45.7879 46.3123 47.0681 48.2709 48.5847 49.7091 50.0275 61.3717 61.7903 61.8443 65.1130 65.3656 68.3634 68.8827 68.9110 70.2405 71.9691 72.2389 74.8722 76.5786 682.6488 684.1592 685.1253 689.5851 691.0522 694.3617 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 -0.899100 0.511361 0.510265 0.454023 0.454733 0.462969 -0.881284 0.452968 -0.881282 0.453910 0.486250 0.489224 -0.832000 0.456539 -0.831016 0.455476 -0.827709 0.461968 0.502703 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 8.8991 0.4886 0.4897 0.5460 0.5453 0.5370 8.8813 0.5470 8.8813 0.5461 0.5137 0.5108 8.8320 0.5435 8.8310 0.5445 8.8277 0.5380 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 -0.8991 0.5114 0.5103 0.4540 0.4547 0.4630 -0.8813 0.4530 -0.8813 0.4539 0.4863 0.4892 -0.8320 0.4565 -0.8310 0.4555 -0.8277 0.4620 0.5027 1.6792 0.7611 0.7635 0.7765 0.7760 0.7688 1.6783 0.7783 1.6804 0.7774 0.7873 0.7846 1.7114 0.7744 1.7109 0.7751 1.7296 0.7698 0.7748 1.6792 0.7611 0.7635 0.7765 0.7760 0.7688 1.6783 0.7783 1.6804 0.7774 0.7873 0.7846 1.7114 0.7744 1.7109 0.7751 1.7296 0.7698 0.7748 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5142 0.5221 0.5885 0.2427 0.2372 0.7758 0.7749 0.7677 0.7758 0.6350 0.7755 0.6301 0.1495 0.1519 0.7736 0.7746 0.7687 0.1817 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 -0.004569485 -458.019417466422 0.22172 -0.10422 0.11751 0.25810 0.15079 0.40889 -0.15072 -0.12256 -0.27328 0.50565 1.28525 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:-.1475,.2006,-.6513;-.8511,-.3626,-.1255;.8236,-.0158,-.3545;4.374,1.9902,.6518;-3.1972,-3.298,-1.4789;-.8152,3.227,-1.3128;2.1487,-.3962,.0881;2.6682,-.9309,-.5169;-1.8466,-1.1003,.5937;-1.5668,-1.548,1.3961;2.7507,.2833,.4721;-2.4189,-1.7329,.0969;-3.3851,-2.8775,-.6371;-4.3405,-2.8608,-.5466;3.763,1.4419,1.1484;4.1718,1.2874,2.0031;-.5979,2.7482,-.5088;-1.1329,3.1301,.1916;-.3422,1.1816,-.5885; 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 271.0959790513 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 2.270e-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:-.1475,.2006,-.6513;-.8511,-.3626,-.1255;.8236,-.0158,-.3545;4.374,1.9902,.6518;-3.1972,-3.298,-1.4789;-.8152,3.227,-1.3128;2.1487,-.3962,.0881;2.6682,-.9309,-.5169;-1.8466,-1.1003,.5937;-1.5668,-1.548,1.3961;2.7507,.2833,.4721;-2.4189,-1.7329,.0969;-3.3851,-2.8775,-.6371;-4.3405,-2.8608,-.5466;3.763,1.4419,1.1484;4.1718,1.2874,2.0031;-.5979,2.7482,-.5088;-1.1329,3.1301,.1916;-.3422,1.1816,-.5885; -458.05336801 271.09597905 -729.14934706 -1161.43237284 432.28302577 -913.37663040 455.32326238 2.00599597 29.999995857576 29.999995857576 59.999991715151 -30.117294181754 -2.678152433633 -32.795446615386 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 -535.0301 -534.7423 -534.2326 -534.1681 -534.1625 -534.1539 -35.5800 -34.6958 -34.4072 -34.3078 -33.9822 -33.8440 -21.2445 -21.1812 -20.5643 -20.2158 -20.1630 -20.0750 -20.0361 -17.5804 -16.6832 -16.5582 -15.8699 -15.4009 -15.1230 -14.5324 -14.1546 -14.0417 -13.9703 -13.9444 -0.5971 -0.2479 -0.1867 0.7174 1.0149 1.8999 2.2440 2.3122 3.1006 4.8751 5.3426 6.5651 7.2786 17.7477 17.9686 18.3036 19.1237 19.4417 19.6108 20.1295 20.5329 21.7339 21.9189 22.0914 22.3190 22.8626 22.9291 23.2302 23.4342 24.1867 24.2721 24.6154 27.4712 27.8993 28.0916 28.2755 28.5101 28.7844 28.9906 29.5908 29.9804 30.8927 32.7040 34.6760 42.5106 43.1981 43.2850 44.2238 44.2808 44.4006 44.5585 44.6285 44.6680 44.7335 44.8025 44.8456 44.8689 44.9736 45.1120 45.4707 45.7895 46.3144 47.0772 48.2703 48.5876 49.7080 50.0259 61.3620 61.7721 61.8431 65.1119 65.3623 68.3481 68.8561 68.9091 70.2518 71.9719 72.2407 74.8737 76.5827 682.6473 684.1585 685.1226 689.5877 691.0569 694.3631 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 -0.899322 0.511434 0.510322 0.454049 0.454730 0.462945 -0.881173 0.453009 -0.881322 0.453910 0.486233 0.489206 -0.832012 0.456501 -0.830939 0.455487 -0.827687 0.461894 0.502734 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 8.8993 0.4886 0.4897 0.5460 0.5453 0.5371 8.8812 0.5470 8.8813 0.5461 0.5138 0.5108 8.8320 0.5435 8.8309 0.5445 8.8277 0.5381 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 -0.8993 0.5114 0.5103 0.4540 0.4547 0.4629 -0.8812 0.4530 -0.8813 0.4539 0.4862 0.4892 -0.8320 0.4565 -0.8309 0.4555 -0.8277 0.4619 0.5027 1.6789 0.7611 0.7634 0.7765 0.7760 0.7688 1.6785 0.7783 1.6804 0.7774 0.7873 0.7846 1.7113 0.7744 1.7110 0.7751 1.7295 0.7699 0.7748 1.6789 0.7611 0.7634 0.7765 0.7760 0.7688 1.6785 0.7783 1.6804 0.7774 0.7873 0.7846 1.7113 0.7744 1.7110 0.7751 1.7295 0.7699 0.7748 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5143 0.5217 0.5886 0.2426 0.2375 0.7757 0.7749 0.7678 0.7758 0.6348 0.7755 0.6302 0.1496 0.1518 0.7736 0.7746 0.7687 0.1815 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 -0.004568703 -458.019423624956 0.21855 -0.10170 0.11685 0.25954 0.15062 0.41016 -0.15134 -0.12182 -0.27317 0.50646 1.28733 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:-.1451,.2038,-.648;-.8482,-.3608,-.1234;.8277,-.0157,-.3568;4.3666,1.9974,.6625;-3.1997,-3.302,-1.4759;-.8263,3.2242,-1.3211;2.1512,-.3971,.0839;2.6704,-.9269,-.5259;-1.844,-1.1013,.5937;-1.5655,-1.5498,1.396;2.7525,.2822,.4705;-2.4187,-1.7318,.0973;-3.3856,-2.8776,-.6355;-4.3408,-2.8591,-.5435;3.7607,1.4378,1.1546;4.1754,1.271,2.0047;-.6008,2.7518,-.5149;-1.1319,3.1367,.1873;-.3397,1.1845,-.5843; 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 271.0338900342 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 2.270e-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:-.1451,.2038,-.648;-.8482,-.3608,-.1234;.8277,-.0157,-.3568;4.3666,1.9974,.6625;-3.1997,-3.302,-1.4759;-.8263,3.2242,-1.3211;2.1512,-.3971,.0839;2.6704,-.9269,-.5259;-1.844,-1.1013,.5937;-1.5655,-1.5498,1.396;2.7525,.2822,.4705;-2.4187,-1.7318,.0973;-3.3856,-2.8776,-.6355;-4.3408,-2.8591,-.5435;3.7607,1.4378,1.1546;4.1754,1.271,2.0047;-.6008,2.7518,-.5149;-1.1319,3.1367,.1873;-.3397,1.1845,-.5843; -458.05337692 271.03389003 -729.08726696 -1161.31615768 432.22889072 -913.37165816 455.31828123 2.00600700 29.999996498334 29.999996498334 59.999992996669 -30.116633645943 -2.678101810303 -32.794735456246 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 -535.0239 -534.7400 -534.2428 -534.1703 -534.1650 -534.1480 -35.5723 -34.6848 -34.4059 -34.3034 -33.9808 -33.8410 -21.2456 -21.1795 -20.5535 -20.2211 -20.1587 -20.0735 -20.0315 -17.5730 -16.6814 -16.5531 -15.8670 -15.3994 -15.1172 -14.5262 -14.1545 -14.0414 -13.9729 -13.9427 -0.5976 -0.2547 -0.1855 0.7154 1.0137 1.8984 2.2332 2.3141 3.0989 4.8745 5.3426 6.5697 7.2836 17.7556 17.9851 18.3058 19.1023 19.4415 19.6129 20.1234 20.5288 21.7218 21.9149 22.0974 22.3105 22.8580 22.9242 23.2265 23.4306 24.1843 24.2678 24.6117 27.4751 27.8993 28.0716 28.2806 28.5055 28.7851 28.9857 29.5891 29.9872 30.8918 32.7091 34.6740 42.5088 43.2041 43.2997 44.2334 44.2901 44.4010 44.5648 44.6269 44.6683 44.7325 44.7997 44.8491 44.8709 44.9699 45.1192 45.4703 45.7914 46.3178 47.0968 48.2627 48.5877 49.7126 50.0237 61.3488 61.7440 61.8441 65.1084 65.3595 68.3289 68.8176 68.9096 70.2663 71.9706 72.2390 74.8673 76.5886 682.6424 684.1540 685.1152 689.5860 691.0588 694.3618 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 -0.899760 0.511627 0.510488 0.454207 0.454758 0.462904 -0.881024 0.453074 -0.881442 0.453876 0.486265 0.489196 -0.832080 0.456388 -0.830924 0.455571 -0.827718 0.461812 0.502783 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 8.8998 0.4884 0.4895 0.5458 0.5452 0.5371 8.8810 0.5469 8.8814 0.5461 0.5137 0.5108 8.8321 0.5436 8.8309 0.5444 8.8277 0.5382 0.4972 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 -0.8998 0.5116 0.5105 0.4542 0.4548 0.4629 -0.8810 0.4531 -0.8814 0.4539 0.4863 0.4892 -0.8321 0.4564 -0.8309 0.4556 -0.8277 0.4618 0.5028 1.6781 0.7609 0.7631 0.7764 0.7760 0.7689 1.6788 0.7783 1.6801 0.7774 0.7873 0.7847 1.7112 0.7745 1.7112 0.7750 1.7293 0.7699 0.7748 1.6781 0.7609 0.7631 0.7764 0.7760 0.7689 1.6788 0.7783 1.6801 0.7774 0.7873 0.7847 1.7112 0.7745 1.7112 0.7750 1.7293 0.7699 0.7748 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5145 0.5206 0.5887 0.2422 0.2382 0.7756 0.7749 0.7678 0.7757 0.6343 0.7755 0.6304 0.1500 0.1516 0.7737 0.7745 0.7688 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 -0.004566433 -458.019428387229 0.21403 -0.09540 0.11863 0.25752 0.15135 0.40887 -0.15338 -0.12035 -0.27373 0.50614 1.28650 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:-.1422,.2062,-.6453;-.8465,-.3598,-.1243;.8307,-.012,-.3516;4.3587,2.0029,.6737;-3.202,-3.3058,-1.4721;-.8372,3.2208,-1.3284;2.1546,-.3973,.0784;2.6721,-.9215,-.538;-1.8418,-1.1014,.5937;-1.5635,-1.55,1.396;2.7564,.2795,.4691;-2.4169,-1.7317,.0977;-3.3866,-2.8775,-.6333;-4.3416,-2.8572,-.5404;3.7587,1.4333,1.1618;4.1792,1.2558,2.0069;-.6039,2.7545,-.5207;-1.1305,3.1423,.1832;-.3395,1.1864,-.5852; 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 270.9859799784 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 2.269e-02 Time for diagonalization 0.004 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 0.013 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:-.1422,.2062,-.6453;-.8465,-.3598,-.1243;.8307,-.012,-.3516;4.3587,2.0029,.6737;-3.202,-3.3058,-1.4721;-.8372,3.2208,-1.3284;2.1546,-.3973,.0784;2.6721,-.9215,-.538;-1.8418,-1.1014,.5937;-1.5635,-1.55,1.396;2.7564,.2795,.4691;-2.4169,-1.7317,.0977;-3.3866,-2.8775,-.6333;-4.3416,-2.8572,-.5404;3.7587,1.4333,1.1618;4.1792,1.2558,2.0069;-.6039,2.7545,-.5207;-1.1305,3.1423,.1832;-.3395,1.1864,-.5852; -458.05337778 270.98597998 -729.03935776 -1161.22266073 432.18330298 -913.37006221 455.31668443 2.00601053 29.999996171842 29.999996171842 59.999992343684 -30.116498060789 -2.678096327252 -32.794594388041 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 -535.0213 -534.7352 -534.2453 -534.1727 -534.1614 -534.1460 -35.5681 -34.6802 -34.4065 -34.3014 -33.9803 -33.8394 -21.2475 -21.1796 -20.5500 -20.2262 -20.1557 -20.0774 -20.0288 -17.5674 -16.6787 -16.5495 -15.8628 -15.4003 -15.1148 -14.5225 -14.1545 -14.0407 -13.9750 -13.9403 -0.5963 -0.2562 -0.1841 0.7149 1.0133 1.9002 2.2301 2.3164 3.0995 4.8761 5.3411 6.5729 7.2875 17.7588 17.9919 18.3199 19.0949 19.4395 19.6166 20.1233 20.5223 21.7114 21.9139 22.1043 22.3091 22.8543 22.9205 23.2257 23.4284 24.1769 24.2664 24.6114 27.4808 27.9055 28.0639 28.2822 28.5034 28.7740 28.9876 29.5947 29.9931 30.8960 32.7067 34.6700 42.5092 43.2132 43.3040 44.2375 44.2930 44.4016 44.5655 44.6247 44.6708 44.7325 44.8003 44.8518 44.8721 44.9686 45.1245 45.4696 45.7944 46.3222 47.1171 48.2649 48.5921 49.7131 50.0131 61.3489 61.7386 61.8470 65.1049 65.3637 68.3302 68.8103 68.9124 70.2798 71.9716 72.2294 74.8580 76.5920 682.6423 684.1561 685.1142 689.5819 691.0616 694.3629 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 -0.900117 0.511729 0.510726 0.454301 0.454740 0.462790 -0.881070 0.453234 -0.881466 0.453856 0.486284 0.489129 -0.832137 0.456329 -0.830814 0.455616 -0.827654 0.461766 0.502760 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 8.9001 0.4883 0.4893 0.5457 0.5453 0.5372 8.8811 0.5468 8.8815 0.5461 0.5137 0.5109 8.8321 0.5437 8.8308 0.5444 8.8277 0.5382 0.4972 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 -0.9001 0.5117 0.5107 0.4543 0.4547 0.4628 -0.8811 0.4532 -0.8815 0.4539 0.4863 0.4891 -0.8321 0.4563 -0.8308 0.4556 -0.8277 0.4618 0.5028 1.6775 0.7610 0.7627 0.7763 0.7761 0.7690 1.6786 0.7782 1.6801 0.7775 0.7872 0.7847 1.7110 0.7745 1.7114 0.7750 1.7294 0.7700 0.7749 1.6775 0.7610 0.7627 0.7763 0.7761 0.7690 1.6786 0.7782 1.6801 0.7775 0.7872 0.7847 1.7110 0.7745 1.7114 0.7750 1.7294 0.7700 0.7749 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5147 0.5197 0.5888 0.2419 0.2386 0.7755 0.7749 0.7679 0.7755 0.6339 0.7755 0.6307 0.1504 0.1514 0.7737 0.7744 0.7688 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 -0.004564610 -458.019433241605 0.20748 -0.08998 0.11751 0.25662 0.15234 0.40897 -0.15507 -0.11909 -0.27416 0.50619 1.28662 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:-.1422,.2067,-.6457;-.8456,-.3591,-.1237;.8313,-.0115,-.3538;4.3553,2.0024,.6794;-3.2027,-3.307,-1.4696;-.8415,3.2186,-1.3313;2.1554,-.3958,.0749;2.6732,-.9169,-.5435;-1.8409,-1.1013,.5944;-1.562,-1.5499,1.3965;2.7559,.2806,.4679;-2.414,-1.7327,.0977;-3.3873,-2.877,-.6319;-4.3424,-2.856,-.539;3.7584,1.4299,1.1666;4.1811,1.2505,2.0096;-.605,2.755,-.5235;-1.1293,3.1442,.1813;-.3394,1.1869,-.5852; 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 270.9890721303 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 2.268e-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:-.1422,.2067,-.6457;-.8456,-.3591,-.1237;.8313,-.0115,-.3538;4.3553,2.0024,.6794;-3.2027,-3.307,-1.4696;-.8415,3.2186,-1.3313;2.1554,-.3958,.0749;2.6732,-.9169,-.5435;-1.8409,-1.1013,.5944;-1.562,-1.5499,1.3965;2.7559,.2806,.4679;-2.414,-1.7327,.0977;-3.3873,-2.877,-.6319;-4.3424,-2.856,-.539;3.7584,1.4299,1.1666;4.1811,1.2505,2.0096;-.605,2.755,-.5235;-1.1293,3.1442,.1813;-.3394,1.1869,-.5852; -458.05337631 270.98907213 -729.04244844 -1161.22626072 432.18381228 -913.37555328 455.32217697 2.00599839 29.999996427176 29.999996427176 59.999992854352 -30.117178218175 -2.678152582360 -32.795330800535 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 -535.0214 -534.7368 -534.2484 -534.1745 -534.1595 -534.1445 -35.5697 -34.6847 -34.4120 -34.3029 -33.9840 -33.8408 -21.2487 -21.1812 -20.5554 -20.2313 -20.1536 -20.0891 -20.0287 -17.5679 -16.6797 -16.5512 -15.8643 -15.4008 -15.1159 -14.5245 -14.1564 -14.0424 -13.9776 -13.9387 -0.5943 -0.2534 -0.1823 0.7165 1.0142 1.9033 2.2349 2.3187 3.0995 4.8774 5.3427 6.5732 7.2894 17.7627 17.9944 18.3172 19.0936 19.4398 19.6184 20.1206 20.5184 21.7118 21.9155 22.1100 22.3131 22.8562 22.9212 23.2263 23.4334 24.1760 24.2685 24.6133 27.4798 27.9058 28.0709 28.2798 28.5026 28.7739 28.9833 29.5923 29.9951 30.8893 32.7085 34.6758 42.5096 43.2125 43.3039 44.2343 44.2909 44.4049 44.5656 44.6218 44.6683 44.7294 44.7963 44.8530 44.8705 44.9641 45.1268 45.4698 45.7926 46.3210 47.1173 48.2621 48.5920 49.7149 50.0134 61.3575 61.7562 61.8509 65.1071 65.3667 68.3425 68.8340 68.9162 70.2821 71.9825 72.2275 74.8621 76.5959 682.6446 684.1574 685.1133 689.5832 691.0640 694.3647 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 -0.900139 0.511671 0.510733 0.454311 0.454694 0.462832 -0.881090 0.453279 -0.881327 0.453795 0.486385 0.489081 -0.832197 0.456376 -0.830984 0.455773 -0.827765 0.461811 0.502761 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 8.9001 0.4883 0.4893 0.5457 0.5453 0.5372 8.8811 0.5467 8.8813 0.5462 0.5136 0.5109 8.8322 0.5436 8.8310 0.5442 8.8278 0.5382 0.4972 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 -0.9001 0.5117 0.5107 0.4543 0.4547 0.4628 -0.8811 0.4533 -0.8813 0.4538 0.4864 0.4891 -0.8322 0.4564 -0.8310 0.4558 -0.8278 0.4618 0.5028 1.6774 0.7611 0.7627 0.7763 0.7761 0.7689 1.6787 0.7781 1.6803 0.7775 0.7871 0.7847 1.7109 0.7745 1.7113 0.7749 1.7292 0.7699 0.7749 1.6774 0.7611 0.7627 0.7763 0.7761 0.7689 1.6787 0.7781 1.6803 0.7775 0.7871 0.7847 1.7109 0.7745 1.7113 0.7749 1.7292 0.7699 0.7749 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5148 0.5195 0.5888 0.2419 0.2388 0.7755 0.7750 0.7678 0.7755 0.6338 0.7756 0.6309 0.1504 0.1513 0.7737 0.7743 0.7688 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 -0.004564482 -458.019438097380 0.20916 -0.08869 0.12047 0.25739 0.15287 0.41027 -0.15598 -0.11854 -0.27452 0.50812 1.29155 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:-.1422,.2067,-.6457;-.8456,-.3591,-.1237;.8313,-.0115,-.3538;4.3553,2.0024,.6794;-3.2027,-3.307,-1.4696;-.8415,3.2186,-1.3313;2.1554,-.3958,.0749;2.6732,-.9169,-.5435;-1.8409,-1.1013,.5944;-1.562,-1.5499,1.3965;2.7559,.2806,.4679;-2.414,-1.7327,.0977;-3.3873,-2.877,-.6319;-4.3424,-2.856,-.539;3.7584,1.4299,1.1666;4.1811,1.2505,2.0096;-.605,2.755,-.5235;-1.1293,3.1442,.1813;-.3394,1.1869,-.5852; 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 270.9890721303 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 2.268e-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 0.006 sec Total time needed 0.009 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:-.1422,.2067,-.6457;-.8456,-.3591,-.1237;.8313,-.0115,-.3538;4.3553,2.0024,.6794;-3.2027,-3.307,-1.4696;-.8415,3.2186,-1.3313;2.1554,-.3958,.0749;2.6732,-.9169,-.5435;-1.8409,-1.1013,.5944;-1.562,-1.5499,1.3965;2.7559,.2806,.4679;-2.414,-1.7327,.0977;-3.3873,-2.877,-.6319;-4.3424,-2.856,-.539;3.7584,1.4299,1.1666;4.1811,1.2505,2.0096;-.605,2.755,-.5235;-1.1293,3.1442,.1813;-.3394,1.1869,-.5852; -458.05335881 270.98907213 -729.04243094 -1161.22517555 432.18274461 -913.37442988 455.32107107 2.00600079 29.999996427092 29.999996427092 59.999992854183 -30.117146160567 -2.678151256657 -32.795297417224 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 -535.0209 -534.7337 -534.2431 -534.1731 -534.1588 -534.1454 -35.5695 -34.6837 -34.4110 -34.3024 -33.9834 -33.8406 -21.2484 -21.1811 -20.5545 -20.2306 -20.1538 -20.0877 -20.0285 -17.5675 -16.6792 -16.5502 -15.8635 -15.4003 -15.1157 -14.5234 -14.1562 -14.0419 -13.9763 -13.9385 -0.5940 -0.2530 -0.1822 0.7167 1.0143 1.9036 2.2355 2.3187 3.0997 4.8776 5.3430 6.5735 7.2896 17.7629 17.9945 18.3174 19.0938 19.4403 19.6185 20.1208 20.5187 21.7122 21.9157 22.1103 22.3136 22.8573 22.9217 23.2268 23.4337 24.1763 24.2689 24.6133 27.4804 27.9063 28.0723 28.2804 28.5028 28.7752 28.9839 29.5926 29.9952 30.8895 32.7088 34.6760 42.5103 43.2127 43.3041 44.2352 44.2917 44.4055 44.5658 44.6221 44.6686 44.7300 44.7971 44.8532 44.8710 44.9655 45.1270 45.4707 45.7931 46.3213 47.1175 48.2627 48.5922 49.7149 50.0140 61.3582 61.7575 61.8510 65.1070 65.3672 68.3433 68.8353 68.9163 70.2824 71.9830 72.2275 74.8624 76.5961 682.6465 684.1597 685.1157 689.5843 691.0647 694.3652 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 -0.900137 0.511671 0.510731 0.454282 0.454690 0.462814 -0.881078 0.453271 -0.881340 0.453800 0.486375 0.489084 -0.832187 0.456372 -0.830915 0.455743 -0.827724 0.461794 0.502755 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 8.9001 0.4883 0.4893 0.5457 0.5453 0.5372 8.8811 0.5467 8.8813 0.5462 0.5136 0.5109 8.8322 0.5436 8.8309 0.5443 8.8277 0.5382 0.4972 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 -0.9001 0.5117 0.5107 0.4543 0.4547 0.4628 -0.8811 0.4533 -0.8813 0.4538 0.4864 0.4891 -0.8322 0.4564 -0.8309 0.4557 -0.8277 0.4618 0.5028 1.6774 0.7611 0.7627 0.7763 0.7761 0.7689 1.6787 0.7781 1.6803 0.7775 0.7872 0.7847 1.7109 0.7745 1.7113 0.7749 1.7293 0.7699 0.7749 1.6774 0.7611 0.7627 0.7763 0.7761 0.7689 1.6787 0.7781 1.6803 0.7775 0.7872 0.7847 1.7109 0.7745 1.7113 0.7749 1.7293 0.7699 0.7749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5148 0.5195 0.5888 0.2419 0.2388 0.7755 0.7750 0.7679 0.7755 0.6338 0.7756 0.6309 0.1504 0.1513 0.7737 0.7743 0.7688 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 -0.004564482 -458.019420595974 0.20916 -0.08869 0.12046 0.25739 0.15286 0.41025 -0.15598 -0.11854 -0.27452 0.50811 1.29152