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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6687,-1.4976,1.6097;-2.4126,-2.1,1.6526;-1.9813,-.7282,1.0923;-.279,2.505,1.1956;2.5849,1.9714,-1.007;-.7725,-1.3308,-1.171;-2.1164,.4618,-.226;-1.4339,1.1651,-.078;2.2769,-1.0338,-.7546;2.7855,-1.5684,-.1441;-2.9179,.9194,-.4817;1.368,-1.4172,-.7574;2.1802,1.561,-.2414;2.241,.5863,-.3998;-.3047,2.3223,.2555;.6201,2.0521,.0236;-.2262,-1.9765,-.7117;-.6007,-1.9688,.1907; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.6389938352 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 3.011e-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 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6687,-1.4976,1.6097;-2.4126,-2.1,1.6526;-1.9813,-.7282,1.0923;-.279,2.505,1.1956;2.5849,1.9714,-1.007;-.7725,-1.3308,-1.171;-2.1164,.4618,-.226;-1.4339,1.1651,-.078;2.2769,-1.0338,-.7546;2.7855,-1.5684,-.1441;-2.9179,.9194,-.4817;1.368,-1.4172,-.7574;2.1802,1.561,-.2414;2.241,.5863,-.3998;-.3047,2.3223,.2555;.6201,2.0521,.0236;-.2262,-1.9765,-.7117;-.6007,-1.9688,.1907; -457.67492061 284.63899384 -742.31391444 -1197.96651278 455.65259833 -912.66650590 454.99158529 2.00589755 29.999994479027 29.999994479027 59.999988958054 -30.074979151701 -2.676876485356 -32.751855637058 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0989 -529.9647 -529.9377 -529.8883 -529.8717 -529.8696 -30.4088 -30.1507 -30.1400 -29.7585 -29.6579 -29.4488 -16.2553 -15.9828 -15.9210 -15.8963 -15.8414 -15.5485 -13.1669 -12.8875 -12.3807 -11.7627 -11.6059 -10.9814 -10.0385 -9.8668 -9.8047 -9.7544 -9.7213 -9.6243 2.9943 3.8430 4.1587 4.5522 4.9242 5.4316 7.7587 7.9806 8.1619 9.2105 9.9096 10.5802 22.2417 22.8303 23.1647 23.4055 24.0107 24.6876 25.0524 25.3944 25.9974 26.2985 26.3487 26.7651 27.4720 27.9437 28.0087 28.2788 28.7880 29.3889 31.5479 31.8719 32.3294 32.5716 32.7600 33.0422 33.6643 33.7329 34.8147 34.9951 35.8212 38.2686 46.4214 47.8393 48.2525 48.3945 48.5590 48.6014 48.7478 48.7815 48.9041 48.9951 49.0036 49.0460 49.1462 49.2427 49.4333 49.6914 49.8933 50.0783 52.2427 52.9790 53.3763 53.8637 54.2218 54.7465 66.9542 68.5079 69.0118 69.3665 69.5935 69.9910 73.6872 74.3383 75.3368 76.0332 76.7057 77.2423 686.9664 689.9376 690.8484 694.8278 695.4174 696.1669 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.860191 0.413501 0.445880 0.419281 0.419370 0.429303 -0.894433 0.465220 -0.879721 0.419715 0.419937 0.463630 -0.881839 0.463509 -0.881943 0.465282 -0.873917 0.447416 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8602 0.5865 0.5541 0.5807 0.5806 0.5707 8.8944 0.5348 8.8797 0.5803 0.5801 0.5364 8.8818 0.5365 8.8819 0.5347 8.8739 0.5526 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 -0.8602 0.4135 0.4459 0.4193 0.4194 0.4293 -0.8944 0.4652 -0.8797 0.4197 0.4199 0.4636 -0.8818 0.4635 -0.8819 0.4653 -0.8739 0.4474 1.6603 0.8092 0.8220 0.8038 0.8040 0.8111 1.6365 0.8099 1.6513 0.8042 0.8051 0.8106 1.6494 0.8116 1.6504 0.8102 1.6674 0.8233 1.6603 0.8092 0.8220 0.8038 0.8040 0.8111 1.6365 0.8099 1.6513 0.8042 0.8051 0.8106 1.6494 0.8116 1.6504 0.8102 1.6674 0.8233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8098 0.6852 0.1384 0.1342 0.8043 0.8042 0.7769 0.6326 0.8033 0.1764 0.8037 0.6451 0.1717 0.1653 0.6394 0.1738 0.6368 0.6882 0 1 0 2 0 17 2 6 3 14 4 12 5 16 6 7 6 10 7 14 8 9 8 11 8 13 11 16 12 13 12 15 14 15 16 17 -0.005195918 -457.635331773135 -0.89905 0.19199 -0.70706 0.34241 -0.06774 0.27467 0.21055 -0.04294 0.16761 0.77683 1.97456 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6679,-1.5003,1.6074;-2.4158,-2.0979,1.6514;-1.9775,-.7269,1.0949;-.2778,2.5125,1.1966;2.5827,1.971,-1.0084;-.7699,-1.3336,-1.1724;-2.1137,.4627,-.2265;-1.4337,1.1678,-.0743;2.276,-1.0343,-.7545;2.7832,-1.5678,-.1415;-2.9161,.9184,-.4832;1.3667,-1.4185,-.7589;2.1786,1.5609,-.2424;2.2386,.5861,-.4006;-.3055,2.3219,.2574;.6193,2.0529,.0252;-.2247,-1.9796,-.7126;-.5996,-1.9722,.1896; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.6502366173 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 3.004e-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 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6679,-1.5003,1.6074;-2.4158,-2.0979,1.6514;-1.9775,-.7269,1.0949;-.2778,2.5125,1.1966;2.5827,1.971,-1.0084;-.7699,-1.3336,-1.1724;-2.1137,.4627,-.2265;-1.4337,1.1678,-.0743;2.276,-1.0343,-.7545;2.7832,-1.5678,-.1415;-2.9161,.9184,-.4832;1.3667,-1.4185,-.7589;2.1786,1.5609,-.2424;2.2386,.5861,-.4006;-.3055,2.3219,.2574;.6193,2.0529,.0252;-.2247,-1.9796,-.7126;-.5996,-1.9722,.1896; -457.67492268 284.65023662 -742.32515930 -1197.99540354 455.67024424 -912.66528236 454.99035968 2.00590026 29.999994502176 29.999994502176 59.999989004352 -30.074843547228 -2.676887949209 -32.751731496437 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0903 -529.9639 -529.9432 -529.8864 -529.8691 -529.8670 -30.4053 -30.1457 -30.1389 -29.7551 -29.6545 -29.4445 -16.2507 -15.9786 -15.9207 -15.8960 -15.8369 -15.5497 -13.1670 -12.8836 -12.3799 -11.7581 -11.6044 -10.9773 -10.0299 -9.8652 -9.8056 -9.7541 -9.7196 -9.6199 2.9969 3.8445 4.1553 4.5532 4.9212 5.4338 7.7586 7.9845 8.1622 9.2160 9.9205 10.5885 22.2428 22.8315 23.1679 23.4040 24.0125 24.6902 25.0435 25.3908 25.9953 26.2962 26.3460 26.7666 27.4756 27.9425 28.0096 28.2666 28.7867 29.3868 31.5577 31.8693 32.3343 32.5762 32.7674 33.0516 33.6654 33.7323 34.8038 34.9948 35.8172 38.2708 46.4256 47.8451 48.2618 48.3938 48.5626 48.6020 48.7489 48.7818 48.9084 49.0022 49.0071 49.0451 49.1525 49.2466 49.4311 49.6959 49.8963 50.0810 52.2480 52.9893 53.3702 53.8665 54.2181 54.7415 66.9456 68.4886 69.0074 69.3674 69.5896 70.0106 73.6918 74.3477 75.3425 76.0449 76.7420 77.2610 686.9671 689.9428 690.8544 694.8219 695.4347 696.1747 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.860127 0.413534 0.445869 0.419292 0.419371 0.429388 -0.894676 0.465410 -0.879877 0.419628 0.419667 0.463626 -0.881930 0.463526 -0.882026 0.465462 -0.873868 0.447730 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8601 0.5865 0.5541 0.5807 0.5806 0.5706 8.8947 0.5346 8.8799 0.5804 0.5803 0.5364 8.8819 0.5365 8.8820 0.5345 8.8739 0.5523 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 -0.8601 0.4135 0.4459 0.4193 0.4194 0.4294 -0.8947 0.4654 -0.8799 0.4196 0.4197 0.4636 -0.8819 0.4635 -0.8820 0.4655 -0.8739 0.4477 1.6603 0.8092 0.8221 0.8039 0.8040 0.8110 1.6360 0.8096 1.6511 0.8042 0.8053 0.8105 1.6493 0.8116 1.6502 0.8101 1.6677 0.8230 1.6603 0.8092 0.8221 0.8039 0.8040 0.8110 1.6360 0.8096 1.6511 0.8042 0.8053 0.8105 1.6493 0.8116 1.6502 0.8101 1.6677 0.8230 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8097 0.6854 0.1382 0.1340 0.8043 0.8042 0.7769 0.6322 0.8035 0.1764 0.8038 0.6446 0.1718 0.1657 0.6392 0.1739 0.6366 0.6880 0 1 0 2 0 17 2 6 3 14 4 12 5 16 6 7 6 10 7 14 8 9 8 11 8 13 11 16 12 13 12 15 14 15 16 17 -0.005194953 -457.635344404438 -0.90346 0.19201 -0.71144 0.35723 -0.07011 0.28712 0.21704 -0.04304 0.17400 0.78668 1.99958 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6652,-1.5061,1.6044;-2.4187,-2.0972,1.6498;-1.9698,-.731,1.093;-.2737,2.5341,1.1996;2.5748,1.9703,-1.0129;-.7637,-1.3418,-1.177;-2.1052,.4681,-.225;-1.4274,1.1751,-.0666;2.271,-1.0358,-.753;2.7782,-1.5642,-.1349;-2.9076,.9209,-.4871;1.3618,-1.4244,-.7563;2.1725,1.5606,-.246;2.2315,.5856,-.4033;-.308,2.3273,.2631;.6146,2.0533,.029;-.2215,-1.9884,-.7151;-.6008,-1.9833,.1854; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.6555924154 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 2.989e-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 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6652,-1.5061,1.6044;-2.4187,-2.0972,1.6498;-1.9698,-.731,1.093;-.2737,2.5341,1.1996;2.5748,1.9703,-1.0129;-.7637,-1.3418,-1.177;-2.1052,.4681,-.225;-1.4274,1.1751,-.0666;2.271,-1.0358,-.753;2.7782,-1.5642,-.1349;-2.9076,.9209,-.4871;1.3618,-1.4244,-.7563;2.1725,1.5606,-.246;2.2315,.5856,-.4033;-.308,2.3273,.2631;.6146,2.0533,.029;-.2215,-1.9884,-.7151;-.6008,-1.9833,.1854; -457.67489052 284.65559242 -742.33048293 -1198.01264784 455.68216491 -912.66227250 454.98738198 2.00590678 29.999993416299 29.999993416299 59.999986832598 -30.074554081142 -2.676922692083 -32.751476773225 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0588 -529.9698 -529.9537 -529.9004 -529.8652 -529.8555 -30.3990 -30.1504 -30.1281 -29.7528 -29.6481 -29.4365 -16.2382 -15.9744 -15.9177 -15.8971 -15.8288 -15.5626 -13.1682 -12.8775 -12.3795 -11.7525 -11.6026 -10.9717 -10.0075 -9.8632 -9.8053 -9.7563 -9.7221 -9.6181 3.0010 3.8474 4.1483 4.5552 4.9176 5.4269 7.7542 7.9917 8.1700 9.2349 9.9488 10.6070 22.2364 22.8366 23.1708 23.4024 24.0149 24.7012 25.0222 25.3796 25.9937 26.2986 26.3494 26.7703 27.4797 27.9340 28.0052 28.2443 28.7871 29.3862 31.5803 31.8629 32.3411 32.5923 32.7732 33.0634 33.6775 33.7348 34.7780 34.9852 35.7930 38.2787 46.4275 47.8572 48.2638 48.3970 48.5756 48.5992 48.7509 48.7792 48.9174 49.0017 49.0207 49.0359 49.1678 49.2585 49.4325 49.7053 49.9014 50.0816 52.2520 53.0110 53.3578 53.8691 54.2164 54.7292 66.9502 68.4823 69.0076 69.3784 69.6054 70.0470 73.7020 74.3450 75.3752 76.1118 76.8370 77.2746 686.9642 689.9547 690.8882 694.8314 695.4919 696.1968 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.860032 0.413494 0.446037 0.419530 0.419424 0.429548 -0.895418 0.465815 -0.880084 0.419254 0.419166 0.463662 -0.882173 0.463513 -0.882108 0.465756 -0.873462 0.448078 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8600 0.5865 0.5540 0.5805 0.5806 0.5705 8.8954 0.5342 8.8801 0.5807 0.5808 0.5363 8.8822 0.5365 8.8821 0.5342 8.8735 0.5519 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 -0.8600 0.4135 0.4460 0.4195 0.4194 0.4295 -0.8954 0.4658 -0.8801 0.4193 0.4192 0.4637 -0.8822 0.4635 -0.8821 0.4658 -0.8735 0.4481 1.6605 0.8092 0.8221 0.8038 0.8040 0.8107 1.6344 0.8090 1.6508 0.8045 0.8057 0.8102 1.6489 0.8117 1.6501 0.8097 1.6685 0.8227 1.6605 0.8092 0.8221 0.8038 0.8040 0.8107 1.6344 0.8090 1.6508 0.8045 0.8057 0.8102 1.6489 0.8117 1.6501 0.8097 1.6685 0.8227 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8098 0.6856 0.1383 0.1338 0.8041 0.8041 0.7770 0.6311 0.8038 0.1769 0.8040 0.6433 0.1723 0.1668 0.6389 0.1740 0.6361 0.6876 0 1 0 2 0 17 2 6 3 14 4 12 5 16 6 7 6 10 7 14 8 9 8 11 8 13 11 16 12 13 12 15 14 15 16 17 -0.005192211 -457.635356174919 -0.90548 0.19155 -0.71393 0.37143 -0.07205 0.29937 0.21814 -0.04122 0.17692 0.79412 2.01849 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6645,-1.5094,1.602;-2.4201,-2.0974,1.6481;-1.9675,-.7317,1.0932;-.2735,2.5399,1.2;2.5716,1.9691,-1.0152;-.7625,-1.3433,-1.1778;-2.1011,.4686,-.2237;-1.4254,1.1774,-.0635;2.2689,-1.0366,-.7516;2.776,-1.5631,-.1321;-2.9038,.9195,-.4876;1.3604,-1.4266,-.7556;2.1702,1.56,-.2474;2.2286,.5848,-.4041;-.3079,2.3315,.2644;.6149,2.0577,.0303;-.2217,-1.9918,-.7166;-.5998,-1.9856,.1844; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.6723641038 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 2.986e-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 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6645,-1.5094,1.602;-2.4201,-2.0974,1.6481;-1.9675,-.7317,1.0932;-.2735,2.5399,1.2;2.5716,1.9691,-1.0152;-.7625,-1.3433,-1.1778;-2.1011,.4686,-.2237;-1.4254,1.1774,-.0635;2.2689,-1.0366,-.7516;2.776,-1.5631,-.1321;-2.9038,.9195,-.4876;1.3604,-1.4266,-.7556;2.1702,1.56,-.2474;2.2286,.5848,-.4041;-.3079,2.3315,.2644;.6149,2.0577,.0303;-.2217,-1.9918,-.7166;-.5998,-1.9856,.1844; -457.67490472 284.67236410 -742.34726883 -1198.04641133 455.69914250 -912.66354394 454.98863922 2.00590403 29.999993252728 29.999993252728 59.999986505457 -30.074747689348 -2.676968137105 -32.751715826454 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0586 -529.9691 -529.9527 -529.8990 -529.8656 -529.8528 -30.3996 -30.1511 -30.1283 -29.7517 -29.6485 -29.4363 -16.2365 -15.9745 -15.9200 -15.8985 -15.8298 -15.5611 -13.1691 -12.8757 -12.3813 -11.7527 -11.6021 -10.9712 -10.0066 -9.8638 -9.8061 -9.7562 -9.7200 -9.6164 3.0030 3.8483 4.1502 4.5573 4.9192 5.4289 7.7567 7.9933 8.1710 9.2383 9.9519 10.6105 22.2376 22.8327 23.1741 23.4022 24.0132 24.7013 25.0189 25.3801 25.9922 26.2986 26.3491 26.7714 27.4815 27.9357 28.0055 28.2386 28.7870 29.3877 31.5858 31.8671 32.3420 32.5989 32.7739 33.0604 33.6841 33.7358 34.7759 34.9862 35.7931 38.2832 46.4315 47.8580 48.2644 48.3978 48.5761 48.5989 48.7515 48.7778 48.9169 49.0030 49.0196 49.0382 49.1694 49.2588 49.4310 49.7072 49.9021 50.0822 52.2531 53.0106 53.3565 53.8653 54.2163 54.7221 66.9463 68.4829 69.0325 69.3845 69.6117 70.0530 73.6987 74.3564 75.3803 76.1135 76.8441 77.2994 686.9668 689.9598 690.8914 694.8327 695.4994 696.2015 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.860098 0.413547 0.446058 0.419548 0.419414 0.429501 -0.895420 0.465800 -0.880134 0.419237 0.419120 0.463632 -0.882259 0.463578 -0.882155 0.465814 -0.873428 0.448245 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8601 0.5865 0.5539 0.5805 0.5806 0.5705 8.8954 0.5342 8.8801 0.5808 0.5809 0.5364 8.8823 0.5364 8.8822 0.5342 8.8734 0.5518 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 -0.8601 0.4135 0.4461 0.4195 0.4194 0.4295 -0.8954 0.4658 -0.8801 0.4192 0.4191 0.4636 -0.8823 0.4636 -0.8822 0.4658 -0.8734 0.4482 1.6605 0.8092 0.8220 0.8038 0.8040 0.8107 1.6344 0.8090 1.6507 0.8045 0.8057 0.8103 1.6488 0.8117 1.6501 0.8096 1.6687 0.8226 1.6605 0.8092 0.8220 0.8038 0.8040 0.8107 1.6344 0.8090 1.6507 0.8045 0.8057 0.8103 1.6488 0.8117 1.6501 0.8096 1.6687 0.8226 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8098 0.6856 0.1383 0.1338 0.8041 0.8041 0.7771 0.6310 0.8039 0.1771 0.8040 0.6431 0.1724 0.1672 0.6387 0.1740 0.6360 0.6874 0 1 0 2 0 17 2 6 3 14 4 12 5 16 6 7 6 10 7 14 8 9 8 11 8 13 11 16 12 13 12 15 14 15 16 17 -0.005191821 -457.635362290444 -0.90647 0.19117 -0.71531 0.37975 -0.07375 0.30600 0.22135 -0.04122 0.18013 0.79859 2.02985 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6617,-1.5188,1.5954;-2.4213,-2.1009,1.6412;-1.9606,-.735,1.0918;-.2723,2.5588,1.2004;2.561,1.9641,-1.0239;-.7611,-1.348,-1.1797;-2.087,.47,-.2171;-1.4173,1.1844,-.0551;2.2632,-1.0376,-.7445;2.7683,-1.5604,-.1208;-2.8906,.9153,-.4871;1.357,-1.4315,-.7551;2.1632,1.5595,-.2515;2.2184,.5831,-.4044;-.3062,2.3487,.2669;.6157,2.07,.0329;-.2231,-2.0011,-.7212;-.6028,-1.9977,.1791; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.7090998919 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 2.983e-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 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6617,-1.5188,1.5954;-2.4213,-2.1009,1.6412;-1.9606,-.735,1.0918;-.2723,2.5588,1.2004;2.561,1.9641,-1.0239;-.7611,-1.348,-1.1797;-2.087,.47,-.2171;-1.4173,1.1844,-.0551;2.2632,-1.0376,-.7445;2.7683,-1.5604,-.1208;-2.8906,.9153,-.4871;1.357,-1.4315,-.7551;2.1632,1.5595,-.2515;2.2184,.5831,-.4044;-.3062,2.3487,.2669;.6157,2.07,.0329;-.2231,-2.0011,-.7212;-.6028,-1.9977,.1791; -457.67495338 284.70909989 -742.38405327 -1198.11949024 455.73543697 -912.66777837 454.99282499 2.00589488 29.999994427138 29.999994427138 59.999988854277 -30.075294117907 -2.677093980788 -32.752388098695 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0670 -529.9690 -529.9478 -529.8893 -529.8651 -529.8571 -30.4028 -30.1506 -30.1331 -29.7502 -29.6507 -29.4363 -16.2340 -15.9800 -15.9269 -15.8995 -15.8380 -15.5533 -13.1704 -12.8759 -12.3861 -11.7552 -11.6004 -10.9708 -10.0114 -9.8650 -9.8050 -9.7541 -9.7186 -9.6131 3.0064 3.8505 4.1544 4.5615 4.9253 5.4303 7.7643 7.9935 8.1782 9.2480 9.9527 10.6177 22.2359 22.8131 23.1856 23.4107 24.0017 24.6950 25.0102 25.3836 25.9871 26.3057 26.3478 26.7725 27.4834 27.9316 28.0035 28.2291 28.7873 29.3980 31.6101 31.8857 32.3399 32.6140 32.7668 33.0593 33.6960 33.7394 34.7681 34.9871 35.7858 38.3016 46.4405 47.8633 48.2586 48.4044 48.5747 48.5988 48.7513 48.7739 48.9126 49.0055 49.0099 49.0441 49.1686 49.2606 49.4335 49.7115 49.9051 50.0822 52.2455 52.9973 53.3587 53.8500 54.2221 54.7062 66.9489 68.5000 69.0901 69.3958 69.6112 70.0526 73.7167 74.3671 75.4098 76.1157 76.8435 77.3396 686.9717 689.9730 690.8969 694.8499 695.5004 696.2124 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.860230 0.413533 0.446290 0.419562 0.419398 0.429096 -0.895264 0.465645 -0.880519 0.419504 0.419141 0.463775 -0.882375 0.463821 -0.882299 0.465871 -0.873347 0.448397 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8602 0.5865 0.5537 0.5804 0.5806 0.5709 8.8953 0.5344 8.8805 0.5805 0.5809 0.5362 8.8824 0.5362 8.8823 0.5341 8.8733 0.5516 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 -0.8602 0.4135 0.4463 0.4196 0.4194 0.4291 -0.8953 0.4656 -0.8805 0.4195 0.4191 0.4638 -0.8824 0.4638 -0.8823 0.4659 -0.8733 0.4484 1.6606 0.8092 0.8217 0.8037 0.8040 0.8110 1.6346 0.8093 1.6504 0.8043 0.8056 0.8103 1.6486 0.8114 1.6501 0.8095 1.6688 0.8225 1.6606 0.8092 0.8217 0.8037 0.8040 0.8110 1.6346 0.8093 1.6504 0.8043 0.8056 0.8103 1.6486 0.8114 1.6501 0.8095 1.6688 0.8225 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8097 0.6851 0.1388 0.1340 0.8040 0.8041 0.7774 0.6309 0.8039 0.1776 0.8038 0.6427 0.1727 0.1676 0.6382 0.1743 0.6355 0.6869 0 1 0 2 0 17 2 6 3 14 4 12 5 16 6 7 6 10 7 14 8 9 8 11 8 13 11 16 12 13 12 15 14 15 16 17 -0.005190759 -457.635372657887 -0.91778 0.19270 -0.72507 0.38362 -0.07584 0.30778 0.21936 -0.03969 0.17967 0.80793 2.05358 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6605,-1.525,1.5924;-2.4234,-2.1032,1.6373;-1.9551,-.7384,1.0905;-.2712,2.5703,1.2004;2.5562,1.9618,-1.0286;-.7605,-1.3492,-1.1813;-2.081,.4709,-.2126;-1.4126,1.1865,-.0516;2.2599,-1.0384,-.7406;2.7655,-1.558,-.1146;-2.8846,.9147,-.4854;1.3549,-1.4347,-.7517;2.1597,1.5596,-.2543;2.2143,.5828,-.4045;-.3056,2.3561,.2674;.6158,2.0754,.0336;-.2253,-2.0061,-.7251;-.6038,-2.002,.1759; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.6986446834 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 2.980e-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 0.006 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6605,-1.525,1.5924;-2.4234,-2.1032,1.6373;-1.9551,-.7384,1.0905;-.2712,2.5703,1.2004;2.5562,1.9618,-1.0286;-.7605,-1.3492,-1.1813;-2.081,.4709,-.2126;-1.4126,1.1865,-.0516;2.2599,-1.0384,-.7406;2.7655,-1.558,-.1146;-2.8846,.9147,-.4854;1.3549,-1.4347,-.7517;2.1597,1.5596,-.2543;2.2143,.5828,-.4045;-.3056,2.3561,.2674;.6158,2.0754,.0336;-.2253,-2.0061,-.7251;-.6038,-2.002,.1759; -457.67497302 284.69864468 -742.37361770 -1198.09656677 455.72294907 -912.66664591 454.99167289 2.00589747 29.999993940051 29.999993940051 59.999987880102 -30.075155237514 -2.677107972132 -32.752263209647 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0684 -529.9680 -529.9486 -529.8923 -529.8667 -529.8565 -30.4034 -30.1503 -30.1348 -29.7499 -29.6506 -29.4364 -16.2338 -15.9813 -15.9272 -15.9003 -15.8406 -15.5518 -13.1723 -12.8743 -12.3883 -11.7587 -11.5981 -10.9720 -10.0132 -9.8658 -9.8044 -9.7556 -9.7168 -9.6149 3.0057 3.8491 4.1505 4.5619 4.9225 5.4290 7.7661 7.9946 8.1836 9.2526 9.9513 10.6204 22.2386 22.8089 23.1872 23.4112 23.9960 24.6962 25.0026 25.3810 25.9831 26.3092 26.3471 26.7744 27.4803 27.9276 27.9982 28.2211 28.7827 29.4043 31.6166 31.8920 32.3431 32.6236 32.7622 33.0487 33.7023 33.7382 34.7591 34.9839 35.7900 38.3098 46.4404 47.8618 48.2536 48.4061 48.5766 48.5988 48.7528 48.7731 48.9104 49.0030 49.0093 49.0457 49.1686 49.2598 49.4349 49.7117 49.9046 50.0844 52.2460 52.9970 53.3629 53.8430 54.2276 54.6996 66.9596 68.5106 69.0940 69.3938 69.6102 70.0445 73.7231 74.3821 75.4070 76.1135 76.8421 77.3523 686.9714 689.9788 690.9043 694.8639 695.5033 696.2165 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.860362 0.413572 0.446486 0.419485 0.419440 0.428927 -0.895302 0.465644 -0.880393 0.419484 0.419216 0.463626 -0.882450 0.463839 -0.882340 0.465951 -0.873203 0.448381 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8604 0.5864 0.5535 0.5805 0.5806 0.5711 8.8953 0.5344 8.8804 0.5805 0.5808 0.5364 8.8825 0.5362 8.8823 0.5340 8.8732 0.5516 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 -0.8604 0.4136 0.4465 0.4195 0.4194 0.4289 -0.8953 0.4656 -0.8804 0.4195 0.4192 0.4636 -0.8825 0.4638 -0.8823 0.4660 -0.8732 0.4484 1.6606 0.8091 0.8215 0.8038 0.8039 0.8112 1.6346 0.8094 1.6505 0.8043 0.8056 0.8105 1.6485 0.8114 1.6501 0.8093 1.6690 0.8225 1.6606 0.8091 0.8215 0.8038 0.8039 0.8112 1.6346 0.8094 1.6505 0.8043 0.8056 0.8105 1.6485 0.8114 1.6501 0.8093 1.6690 0.8225 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8097 0.6848 0.1390 0.1340 0.8041 0.8041 0.7775 0.6308 0.8038 0.1778 0.8038 0.6426 0.1728 0.1678 0.6381 0.1743 0.6353 0.6867 0 1 0 2 0 17 2 6 3 14 4 12 5 16 6 7 6 10 7 14 8 9 8 11 8 13 11 16 12 13 12 15 14 15 16 17 -0.005190103 -457.635377609919 -0.91462 0.19198 -0.72264 0.39255 -0.07704 0.31550 0.22111 -0.04006 0.18105 0.80903 2.05639 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6588,-1.5325,1.5887;-2.4239,-2.108,1.6319;-1.9497,-.7436,1.0891;-.2685,2.5854,1.1991;2.5519,1.9591,-1.0356;-.7617,-1.3513,-1.1843;-2.0736,.4725,-.206;-1.4077,1.1902,-.0463;2.2567,-1.0386,-.7327;2.7609,-1.5559,-.1033;-2.8783,.9137,-.4797;1.3527,-1.4375,-.7481;2.1566,1.5615,-.2586;2.2107,.5838,-.4039;-.3042,2.3653,.2663;.6165,2.0822,.0327;-.228,-2.0113,-.7311;-.609,-2.012,.1692; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.6627335490 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 2.976e-02 Time for diagonalization 0.005 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 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6588,-1.5325,1.5887;-2.4239,-2.108,1.6319;-1.9497,-.7436,1.0891;-.2685,2.5854,1.1991;2.5519,1.9591,-1.0356;-.7617,-1.3513,-1.1843;-2.0736,.4725,-.206;-1.4077,1.1902,-.0463;2.2567,-1.0386,-.7327;2.7609,-1.5559,-.1033;-2.8783,.9137,-.4797;1.3527,-1.4375,-.7481;2.1566,1.5615,-.2586;2.2107,.5838,-.4039;-.3042,2.3653,.2663;.6165,2.0822,.0327;-.228,-2.0113,-.7311;-.609,-2.012,.1692; -457.67498215 284.66273355 -742.33771570 -1198.02750528 455.68978958 -912.66524677 454.99026462 2.00590060 29.999994162576 29.999994162576 59.999988325153 -30.074957260246 -2.677100123628 -32.752057383873 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0685 -529.9670 -529.9491 -529.8907 -529.8655 -529.8574 -30.4021 -30.1483 -30.1337 -29.7498 -29.6472 -29.4339 -16.2306 -15.9809 -15.9229 -15.9005 -15.8422 -15.5494 -13.1716 -12.8724 -12.3883 -11.7598 -11.5960 -10.9699 -10.0133 -9.8635 -9.8017 -9.7551 -9.7173 -9.6143 3.0066 3.8487 4.1439 4.5619 4.9189 5.4278 7.7689 7.9937 8.1926 9.2581 9.9514 10.6274 22.2366 22.8047 23.1900 23.4158 23.9899 24.6957 24.9935 25.3808 25.9801 26.3158 26.3514 26.7788 27.4781 27.9183 27.9939 28.2140 28.7739 29.4095 31.6359 31.9021 32.3424 32.6319 32.7574 33.0408 33.7024 33.7377 34.7444 34.9800 35.7880 38.3257 46.4403 47.8641 48.2500 48.4101 48.5807 48.6022 48.7538 48.7743 48.9102 49.0031 49.0115 49.0501 49.1696 49.2620 49.4387 49.7135 49.9069 50.0866 52.2415 52.9928 53.3705 53.8412 54.2380 54.6952 66.9731 68.5235 69.0860 69.3897 69.5997 70.0379 73.7559 74.3748 75.4005 76.1074 76.8497 77.3748 686.9708 689.9838 690.9120 694.8785 695.5004 696.2219 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.860331 0.413441 0.446728 0.419287 0.419474 0.428738 -0.895290 0.465704 -0.880403 0.419516 0.419163 0.463615 -0.882503 0.463949 -0.882318 0.466101 -0.873072 0.448199 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8603 0.5866 0.5533 0.5807 0.5805 0.5713 8.8953 0.5343 8.8804 0.5805 0.5808 0.5364 8.8825 0.5361 8.8823 0.5339 8.8731 0.5518 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 -0.8603 0.4134 0.4467 0.4193 0.4195 0.4287 -0.8953 0.4657 -0.8804 0.4195 0.4192 0.4636 -0.8825 0.4639 -0.8823 0.4661 -0.8731 0.4482 1.6608 0.8092 0.8213 0.8040 0.8039 0.8113 1.6345 0.8095 1.6504 0.8043 0.8056 0.8106 1.6485 0.8113 1.6501 0.8091 1.6691 0.8227 1.6608 0.8092 0.8213 0.8040 0.8039 0.8113 1.6345 0.8095 1.6504 0.8043 0.8056 0.8106 1.6485 0.8113 1.6501 0.8091 1.6691 0.8227 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8098 0.6845 0.1394 0.1341 0.8042 0.8040 0.7777 0.6308 0.8039 0.1779 0.8038 0.6427 0.1727 0.1678 0.6380 0.1743 0.6351 0.6866 0 1 0 2 0 17 2 6 3 14 4 12 5 16 6 7 6 10 7 14 8 9 8 11 8 13 11 16 12 13 12 15 14 15 16 17 -0.005187404 -457.635381813683 -0.91859 0.19318 -0.72541 0.39316 -0.07661 0.31655 0.22273 -0.04060 0.18213 0.81215 2.06432 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6588,-1.5325,1.5887;-2.4239,-2.108,1.6319;-1.9497,-.7436,1.0891;-.2685,2.5854,1.1991;2.5519,1.9591,-1.0356;-.7617,-1.3513,-1.1843;-2.0736,.4725,-.206;-1.4077,1.1902,-.0463;2.2567,-1.0386,-.7327;2.7609,-1.5559,-.1033;-2.8783,.9137,-.4797;1.3527,-1.4375,-.7481;2.1566,1.5615,-.2586;2.2107,.5838,-.4039;-.3042,2.3653,.2663;.6165,2.0822,.0327;-.228,-2.0113,-.7311;-.609,-2.012,.1692; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.6627335490 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 2.976e-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 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6588,-1.5325,1.5887;-2.4239,-2.108,1.6319;-1.9497,-.7436,1.0891;-.2685,2.5854,1.1991;2.5519,1.9591,-1.0356;-.7617,-1.3513,-1.1843;-2.0736,.4725,-.206;-1.4077,1.1902,-.0463;2.2567,-1.0386,-.7327;2.7609,-1.5559,-.1033;-2.8783,.9137,-.4797;1.3527,-1.4375,-.7481;2.1566,1.5615,-.2586;2.2107,.5838,-.4039;-.3042,2.3653,.2663;.6165,2.0822,.0327;-.228,-2.0113,-.7311;-.609,-2.012,.1692; -457.67497262 284.66273355 -742.33770617 -1198.02697141 455.68926524 -912.66463954 454.98966691 2.00590190 29.999994161989 29.999994161989 59.999988323978 -30.074939899097 -2.677099460496 -32.752039359593 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0710 -529.9681 -529.9396 -529.8889 -529.8691 -529.8563 -30.4018 -30.1478 -30.1338 -29.7504 -29.6461 -29.4336 -16.2311 -15.9806 -15.9210 -15.9012 -15.8423 -15.5491 -13.1710 -12.8724 -12.3884 -11.7588 -11.5965 -10.9695 -10.0140 -9.8627 -9.8000 -9.7558 -9.7174 -9.6138 3.0066 3.8486 4.1443 4.5618 4.9191 5.4278 7.7688 7.9938 8.1924 9.2583 9.9517 10.6277 22.2366 22.8046 23.1905 23.4158 23.9897 24.6955 24.9939 25.3810 25.9799 26.3158 26.3516 26.7789 27.4783 27.9185 27.9941 28.2144 28.7737 29.4093 31.6360 31.9018 32.3420 32.6333 32.7579 33.0411 33.7025 33.7379 34.7441 34.9806 35.7880 38.3260 46.4404 47.8643 48.2503 48.4102 48.5809 48.6027 48.7537 48.7748 48.9098 49.0035 49.0118 49.0504 49.1695 49.2620 49.4385 49.7143 49.9067 50.0868 52.2414 52.9928 53.3709 53.8413 54.2382 54.6951 66.9734 68.5231 69.0872 69.3895 69.5999 70.0374 73.7557 74.3750 75.4008 76.1080 76.8496 77.3752 686.9715 689.9857 690.9111 694.8775 695.5030 696.2231 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.860344 0.413445 0.446741 0.419228 0.419496 0.428726 -0.895330 0.465702 -0.880389 0.419509 0.419177 0.463609 -0.882562 0.463967 -0.882185 0.466066 -0.873045 0.448189 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8603 0.5866 0.5533 0.5808 0.5805 0.5713 8.8953 0.5343 8.8804 0.5805 0.5808 0.5364 8.8826 0.5360 8.8822 0.5339 8.8730 0.5518 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 -0.8603 0.4134 0.4467 0.4192 0.4195 0.4287 -0.8953 0.4657 -0.8804 0.4195 0.4192 0.4636 -0.8826 0.4640 -0.8822 0.4661 -0.8730 0.4482 1.6607 0.8092 0.8213 0.8041 0.8039 0.8113 1.6345 0.8095 1.6505 0.8043 0.8056 0.8106 1.6484 0.8113 1.6502 0.8091 1.6691 0.8227 1.6607 0.8092 0.8213 0.8041 0.8039 0.8113 1.6345 0.8095 1.6505 0.8043 0.8056 0.8106 1.6484 0.8113 1.6502 0.8091 1.6691 0.8227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8098 0.6845 0.1394 0.1341 0.8043 0.8040 0.7777 0.6307 0.8039 0.1780 0.8038 0.6427 0.1727 0.1678 0.6380 0.1743 0.6351 0.6866 0 1 0 2 0 17 2 6 3 14 4 12 5 16 6 7 6 10 7 14 8 9 8 11 8 13 11 16 12 13 12 15 14 15 16 17 -0.005187404 -457.635372287826 -0.91859 0.19316 -0.72543 0.39316 -0.07659 0.31657 0.22273 -0.04071 0.18202 0.81215 2.06433