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:-1.5975,-1.8696,-.9401;-1.1917,-1.8849,-.0378;-1.4327,-2.7414,-1.3038;-.7672,2.414,1.3197;.2729,-1.2698,1.5667;-1.3376,.5329,-2.7644;1.1329,1.4917,-1.0143;1.7277,1.9194,-1.6308;1.38,-.0249,1.7307;1.8027,.0673,.871;.4992,.9631,-1.5593;.9377,.8396,1.8407;-.4048,-1.9741,1.4154;-.9299,-2.0195,2.2145;.1895,2.4511,1.3571;.4919,2.3008,.44;-.5721,.0551,-2.4422;-.9359,-.6867,-1.8957; 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 284.4557740434 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 3.001e-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:-1.5975,-1.8696,-.9401;-1.1917,-1.8849,-.0378;-1.4327,-2.7414,-1.3038;-.7672,2.414,1.3197;.2729,-1.2698,1.5667;-1.3376,.5329,-2.7644;1.1329,1.4917,-1.0143;1.7277,1.9194,-1.6308;1.38,-.0249,1.7307;1.8027,.0673,.871;.4992,.9631,-1.5593;.9377,.8396,1.8407;-.4048,-1.9741,1.4154;-.9299,-2.0195,2.2145;.1895,2.4511,1.3571;.4919,2.3008,.44;-.5721,.0551,-2.4422;-.9359,-.6867,-1.8957; -457.67419234 284.45577404 -742.12996638 -1197.50628729 455.37632090 -912.66528417 454.99109183 2.00589704 30.000010980179 30.000010980179 60.000021960357 -30.075289359793 -2.676818040987 -32.752107400780 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 -530.0899 -530.0531 -529.9938 -529.9293 -529.9131 -529.8959 -30.4507 -30.1902 -30.1801 -29.7698 -29.7108 -29.5061 -16.2014 -16.0785 -16.0293 -15.9984 -15.9089 -15.5434 -13.2566 -12.8889 -12.4305 -11.8222 -11.5571 -11.0186 -10.0516 -9.9150 -9.8997 -9.8546 -9.7803 -9.5785 2.9566 3.8266 4.0292 4.5411 4.8034 5.4268 7.7836 7.8681 8.1493 9.2290 9.8385 10.5110 22.3400 22.4968 23.2580 23.5573 23.7543 24.6497 24.8734 25.3517 25.8260 26.2866 26.4153 26.6732 27.0729 27.6350 27.7876 28.6642 28.7224 29.4644 31.6935 31.8522 32.4245 32.6552 32.8159 33.2047 33.5249 33.7415 34.2284 34.7638 35.6397 38.2033 46.4100 47.7732 48.1652 48.2865 48.5482 48.6081 48.6802 48.7825 48.8499 48.9114 48.9396 49.0172 49.1336 49.2769 49.5064 49.6491 49.8016 50.0583 52.1826 52.9409 53.4317 53.7670 54.2515 54.6646 66.9144 68.3926 68.9393 69.3168 69.6194 69.9100 73.8017 74.4374 75.2409 75.9924 76.7877 77.2432 686.9229 689.8495 690.9048 694.7296 695.3749 696.0424 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 -0.882058 0.465504 0.420024 0.411137 0.462790 0.416846 -0.894137 0.421393 -0.869912 0.429919 0.463144 0.449423 -0.885119 0.419096 -0.859379 0.449104 -0.881580 0.463806 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 8.8821 0.5345 0.5800 0.5889 0.5372 0.5832 8.8941 0.5786 8.8699 0.5701 0.5369 0.5506 8.8851 0.5809 8.8594 0.5509 8.8816 0.5362 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 -0.8821 0.4655 0.4200 0.4111 0.4628 0.4168 -0.8941 0.4214 -0.8699 0.4299 0.4631 0.4494 -0.8851 0.4191 -0.8594 0.4491 -0.8816 0.4638 1.6509 0.8095 0.8033 0.8108 0.8128 0.8060 1.6356 0.8036 1.6762 0.8103 0.8125 0.8210 1.6418 0.8049 1.6616 0.8186 1.6471 0.8111 1.6509 0.8095 0.8033 0.8108 0.8128 0.8060 1.6356 0.8036 1.6762 0.8103 0.8125 0.8210 1.6418 0.8049 1.6616 0.8186 1.6471 0.8111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6401 0.8039 0.1748 0.1692 0.8115 0.1746 0.6379 0.8060 0.8020 0.6384 0.1289 0.7767 0.6884 0.1725 0.1358 0.8037 0.6872 0.6367 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 10 16 11 14 12 13 14 15 16 17 -0.005172373 -457.634803836368 -0.93156 0.13021 -0.80135 0.14649 -0.06474 0.08175 -0.95924 0.17141 -0.78783 1.12673 2.86392 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:-1.5971,-1.8695,-.9391;-1.1919,-1.8866,-.0366;-1.4335,-2.7407,-1.3037;-.7697,2.4129,1.3188;.2739,-1.2718,1.5653;-1.3384,.5347,-2.7625;1.1312,1.495,-1.0154;1.7303,1.9203,-1.6296;1.3783,-.0255,1.7307;1.8094,.0624,.8746;.503,.9606,-1.5616;.937,.8401,1.8342;-.4049,-1.976,1.4163;-.9302,-2.0174,2.216;.1869,2.4535,1.3569;.4908,2.3021,.4404;-.5728,.0569,-2.4404;-.9371,-.687,-1.8971; 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 284.4006465407 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 2.998e-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:-1.5971,-1.8695,-.9391;-1.1919,-1.8866,-.0366;-1.4335,-2.7407,-1.3037;-.7697,2.4129,1.3188;.2739,-1.2718,1.5653;-1.3384,.5347,-2.7625;1.1312,1.495,-1.0154;1.7303,1.9203,-1.6296;1.3783,-.0255,1.7307;1.8094,.0624,.8746;.503,.9606,-1.5616;.937,.8401,1.8342;-.4049,-1.976,1.4163;-.9302,-2.0174,2.216;.1869,2.4535,1.3569;.4908,2.3021,.4404;-.5728,.0569,-2.4404;-.9371,-.687,-1.8971; -457.67413099 284.40064654 -742.07477753 -1197.39855683 455.32377930 -912.66218798 454.98805698 2.00590361 30.000009654419 30.000009654419 60.000019308839 -30.075019040190 -2.676771741396 -32.751790781586 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 -530.0790 -530.0542 -529.9925 -529.9275 -529.9086 -529.9023 -30.4473 -30.1868 -30.1777 -29.7649 -29.7095 -29.5052 -16.1956 -16.0749 -16.0297 -15.9971 -15.9038 -15.5506 -13.2564 -12.8879 -12.4272 -11.8192 -11.5522 -11.0150 -10.0485 -9.9107 -9.8975 -9.8557 -9.7775 -9.5817 2.9569 3.8279 4.0281 4.5429 4.8043 5.4072 7.7782 7.8773 8.1526 9.2344 9.8421 10.5148 22.3422 22.4966 23.2604 23.5571 23.7531 24.6489 24.8721 25.3479 25.8328 26.2847 26.3937 26.6689 27.0701 27.6294 27.7924 28.6651 28.7171 29.4778 31.6968 31.8464 32.4374 32.6387 32.8369 33.2190 33.5268 33.7374 34.2162 34.7696 35.6099 38.2035 46.4013 47.7716 48.1673 48.2853 48.5449 48.6092 48.6833 48.7876 48.8513 48.9146 48.9459 49.0113 49.1341 49.2843 49.5145 49.6467 49.8034 50.0494 52.1807 52.9454 53.4278 53.7742 54.2478 54.6839 66.9560 68.3922 68.9469 69.3213 69.5975 69.9277 73.7759 74.4720 75.2337 76.0070 76.7925 77.2628 686.9162 689.8579 690.9126 694.7428 695.3759 696.0435 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 -0.882156 0.465512 0.419956 0.411157 0.462846 0.417008 -0.894508 0.421157 -0.869738 0.429715 0.463471 0.449413 -0.884968 0.419045 -0.859246 0.449270 -0.881803 0.463869 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 8.8822 0.5345 0.5800 0.5888 0.5372 0.5830 8.8945 0.5788 8.8697 0.5703 0.5365 0.5506 8.8850 0.5810 8.8592 0.5507 8.8818 0.5361 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 -0.8822 0.4655 0.4200 0.4112 0.4628 0.4170 -0.8945 0.4212 -0.8697 0.4297 0.4635 0.4494 -0.8850 0.4190 -0.8592 0.4493 -0.8818 0.4639 1.6507 0.8096 0.8033 0.8108 0.8127 0.8059 1.6348 0.8038 1.6761 0.8102 0.8121 0.8212 1.6421 0.8049 1.6619 0.8184 1.6467 0.8110 1.6507 0.8096 0.8033 0.8108 0.8127 0.8059 1.6348 0.8038 1.6761 0.8102 0.8121 0.8212 1.6421 0.8049 1.6619 0.8184 1.6467 0.8110 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6400 0.8039 0.1746 0.1693 0.8115 0.1744 0.6380 0.8058 0.8021 0.6382 0.1288 0.7773 0.6880 0.1722 0.1364 0.8038 0.6871 0.6368 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 10 16 11 14 12 13 14 15 16 17 -0.005169490 -457.634796787224 -0.91533 0.12754 -0.78779 0.13376 -0.06297 0.07080 -0.96548 0.17319 -0.79229 1.11953 2.84561 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:-1.5968,-1.8693,-.9383;-1.1916,-1.8876,-.0358;-1.4347,-2.7406,-1.3032;-.7708,2.4111,1.3172;.273,-1.2727,1.565;-1.3382,.5353,-2.7601;1.1336,1.4941,-1.0158;1.7311,1.9219,-1.63;1.3772,-.0266,1.7307;1.8152,.0585,.8779;.4989,.9668,-1.5617;.9354,.8393,1.8295;-.4047,-1.9783,1.4174;-.9311,-2.0164,2.2167;.1859,2.4536,1.3548;.4896,2.3033,.4379;-.5718,.0575,-2.4397;-.935,-.686,-1.8952; 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 284.3866224282 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 3.001e-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:-1.5968,-1.8693,-.9383;-1.1916,-1.8876,-.0358;-1.4347,-2.7406,-1.3032;-.7708,2.4111,1.3172;.273,-1.2727,1.565;-1.3382,.5353,-2.7601;1.1336,1.4941,-1.0158;1.7311,1.9219,-1.63;1.3772,-.0266,1.7307;1.8152,.0585,.8779;.4989,.9668,-1.5617;.9354,.8393,1.8295;-.4047,-1.9783,1.4174;-.9311,-2.0164,2.2167;.1859,2.4536,1.3548;.4896,2.3033,.4379;-.5718,.0575,-2.4397;-.935,-.686,-1.8952; -457.67410882 284.38662243 -742.06073125 -1197.37257326 455.31184201 -912.66244987 454.98834105 2.00590294 30.000010327475 30.000010327475 60.000020654951 -30.074934913772 -2.676750148985 -32.751685062756 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 -530.0778 -530.0578 -529.9903 -529.9302 -529.9129 -529.9019 -30.4471 -30.1864 -30.1769 -29.7649 -29.7090 -29.5049 -16.1950 -16.0727 -16.0311 -15.9967 -15.9007 -15.5553 -13.2547 -12.8863 -12.4235 -11.8174 -11.5561 -11.0161 -10.0420 -9.9154 -9.8966 -9.8545 -9.7791 -9.5840 2.9568 3.8281 4.0261 4.5410 4.8043 5.4009 7.7743 7.8833 8.1475 9.2325 9.8407 10.5126 22.3458 22.4969 23.2630 23.5576 23.7550 24.6449 24.8714 25.3461 25.8320 26.2853 26.3851 26.6646 27.0668 27.6364 27.7933 28.6708 28.7207 29.4761 31.6919 31.8361 32.4242 32.6430 32.8274 33.2156 33.5272 33.7292 34.2145 34.7755 35.5912 38.2085 46.3961 47.7765 48.1704 48.2868 48.5430 48.6089 48.6819 48.7874 48.8495 48.9178 48.9436 49.0086 49.1337 49.2811 49.5108 49.6457 49.8032 50.0362 52.1818 52.9485 53.4260 53.7715 54.2436 54.6902 66.9766 68.3783 68.9453 69.3232 69.5917 69.9161 73.7657 74.4703 75.2241 75.9908 76.8038 77.2585 686.9066 689.8614 690.9076 694.7450 695.3829 696.0471 -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 -0.882222 0.465423 0.419986 0.411085 0.462819 0.416886 -0.894477 0.421101 -0.869749 0.429905 0.463176 0.449403 -0.884823 0.418960 -0.859007 0.449080 -0.881414 0.463868 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 8.8822 0.5346 0.5800 0.5889 0.5372 0.5831 8.8945 0.5789 8.8697 0.5701 0.5368 0.5506 8.8848 0.5810 8.8590 0.5509 8.8814 0.5361 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 -0.8822 0.4654 0.4200 0.4111 0.4628 0.4169 -0.8945 0.4211 -0.8697 0.4299 0.4632 0.4494 -0.8848 0.4190 -0.8590 0.4491 -0.8814 0.4639 1.6506 0.8096 0.8033 0.8109 0.8126 0.8060 1.6346 0.8038 1.6760 0.8098 0.8124 0.8213 1.6423 0.8050 1.6621 0.8186 1.6473 0.8110 1.6506 0.8096 0.8033 0.8109 0.8126 0.8060 1.6346 0.8038 1.6760 0.8098 0.8124 0.8213 1.6423 0.8050 1.6621 0.8186 1.6473 0.8110 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6400 0.8039 0.1746 0.1694 0.8115 0.1744 0.6380 0.8059 0.8022 0.6382 0.1291 0.7776 0.6877 0.1725 0.1367 0.8039 0.6870 0.6369 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 10 16 11 14 12 13 14 15 16 17 -0.005168899 -457.634800992790 -0.91972 0.12906 -0.79066 0.14260 -0.06483 0.07777 -0.96554 0.17267 -0.79286 1.12242 2.85296 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:-1.5968,-1.8693,-.9383;-1.1916,-1.8876,-.0358;-1.4347,-2.7406,-1.3032;-.7708,2.4111,1.3172;.273,-1.2727,1.565;-1.3382,.5353,-2.7601;1.1336,1.4941,-1.0158;1.7311,1.9219,-1.63;1.3772,-.0266,1.7307;1.8152,.0585,.8779;.4989,.9668,-1.5617;.9354,.8393,1.8295;-.4047,-1.9783,1.4174;-.9311,-2.0164,2.2167;.1859,2.4536,1.3548;.4896,2.3033,.4379;-.5718,.0575,-2.4397;-.935,-.686,-1.8952; 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 284.3866224282 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 3.001e-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 0.328 sec Total time needed 0.332 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:-1.5968,-1.8693,-.9383;-1.1916,-1.8876,-.0358;-1.4347,-2.7406,-1.3032;-.7708,2.4111,1.3172;.273,-1.2727,1.565;-1.3382,.5353,-2.7601;1.1336,1.4941,-1.0158;1.7311,1.9219,-1.63;1.3772,-.0266,1.7307;1.8152,.0585,.8779;.4989,.9668,-1.5617;.9354,.8393,1.8295;-.4047,-1.9783,1.4174;-.9311,-2.0164,2.2167;.1859,2.4536,1.3548;.4896,2.3033,.4379;-.5718,.0575,-2.4397;-.935,-.686,-1.8952; -457.67410108 284.38662243 -742.06072351 -1197.37212034 455.31139684 -912.66196813 454.98786705 2.00590397 30.000010327417 30.000010327417 60.000020654834 -30.074920893159 -2.676749631990 -32.751670525149 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 -530.0763 -530.0561 -529.9903 -529.9288 -529.9129 -529.9022 -30.4468 -30.1861 -30.1769 -29.7648 -29.7087 -29.5047 -16.1947 -16.0726 -16.0308 -15.9967 -15.9006 -15.5553 -13.2545 -12.8860 -12.4234 -11.8172 -11.5559 -11.0159 -10.0416 -9.9148 -9.8964 -9.8543 -9.7790 -9.5839 2.9568 3.8281 4.0262 4.5411 4.8044 5.4009 7.7744 7.8834 8.1474 9.2326 9.8408 10.5127 22.3460 22.4970 23.2630 23.5577 23.7550 24.6450 24.8715 25.3463 25.8321 26.2854 26.3852 26.6647 27.0670 27.6365 27.7934 28.6709 28.7209 29.4763 31.6920 31.8362 32.4244 32.6433 32.8277 33.2158 33.5274 33.7295 34.2146 34.7757 35.5913 38.2086 46.3962 47.7767 48.1706 48.2869 48.5432 48.6090 48.6821 48.7875 48.8496 48.9181 48.9438 49.0086 49.1338 49.2814 49.5109 49.6459 49.8033 50.0363 52.1819 52.9487 53.4262 53.7717 54.2438 54.6902 66.9766 68.3783 68.9455 69.3234 69.5919 69.9164 73.7657 74.4703 75.2243 75.9911 76.8040 77.2586 686.9072 689.8622 690.9079 694.7452 695.3839 696.0478 -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 -0.882224 0.465419 0.419988 0.411083 0.462814 0.416875 -0.894457 0.421093 -0.869754 0.429907 0.463164 0.449404 -0.884806 0.418952 -0.859005 0.449076 -0.881393 0.463862 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 8.8822 0.5346 0.5800 0.5889 0.5372 0.5831 8.8945 0.5789 8.8698 0.5701 0.5368 0.5506 8.8848 0.5810 8.8590 0.5509 8.8814 0.5361 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 -0.8822 0.4654 0.4200 0.4111 0.4628 0.4169 -0.8945 0.4211 -0.8698 0.4299 0.4632 0.4494 -0.8848 0.4190 -0.8590 0.4491 -0.8814 0.4639 1.6506 0.8097 0.8033 0.8109 0.8126 0.8060 1.6346 0.8038 1.6760 0.8098 0.8124 0.8213 1.6424 0.8050 1.6621 0.8186 1.6473 0.8111 1.6506 0.8097 0.8033 0.8109 0.8126 0.8060 1.6346 0.8038 1.6760 0.8098 0.8124 0.8213 1.6424 0.8050 1.6621 0.8186 1.6473 0.8111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6400 0.8039 0.1746 0.1694 0.8115 0.1744 0.6380 0.8059 0.8022 0.6382 0.1291 0.7776 0.6877 0.1725 0.1367 0.8039 0.6870 0.6369 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 10 16 11 14 12 13 14 15 16 17 -0.005168899 -457.634793247803 -0.91972 0.12914 -0.79058 0.14260 -0.06493 0.07766 -0.96554 0.17266 -0.79288 1.12236 2.85282