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:-1.7286,.8611,-.0627;-1.5594,.1845,.6588;-2.5975,1.2282,.1095;.6068,2.9485,-.8538;1.5483,.7431,-.6181;-.7746,-.1559,-3.0323;-1.2166,-.9356,1.7395;-.2315,-1.0928,1.7226;1.353,-1.381,1.4916;1.9255,-.9406,2.1232;-1.6057,-1.7856,1.5198;1.5784,-.9903,.6051;1.7634,-.1833,-.8287;1.0363,-.4689,-1.4071;.6616,2.3077,-.1452;-.2327,1.9332,-.0541;-.6989,-.6311,-2.2035;-1.2056,-.115,-1.553; 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 297.0810366952 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 2.911e-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 0.007 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:-1.7286,.8611,-.0627;-1.5594,.1845,.6588;-2.5975,1.2282,.1095;.6068,2.9485,-.8538;1.5483,.7431,-.6181;-.7746,-.1559,-3.0323;-1.2166,-.9356,1.7395;-.2315,-1.0928,1.7226;1.353,-1.381,1.4916;1.9255,-.9406,2.1232;-1.6057,-1.7856,1.5198;1.5784,-.9903,.6051;1.7634,-.1833,-.8287;1.0363,-.4689,-1.4071;.6616,2.3077,-.1452;-.2327,1.9332,-.0541;-.6989,-.6311,-2.2035;-1.2056,-.115,-1.553; -457.67792136 297.08103670 -754.75895806 -1222.71538541 467.95642735 -912.64663545 454.96871409 2.00595471 29.999980838712 29.999980838712 59.999961677424 -30.070380050379 -2.677631386064 -32.748011436443 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 -530.6077 -530.0990 -530.0918 -530.0779 -529.7738 -529.4397 -30.7161 -30.1696 -30.1044 -30.0712 -29.6418 -29.2242 -16.7032 -16.0995 -16.0568 -15.9967 -15.6950 -15.3075 -13.4368 -12.8099 -12.1056 -11.9635 -11.7963 -11.1211 -10.4665 -9.9768 -9.8957 -9.7933 -9.6819 -9.2770 2.6672 3.9954 4.1249 4.1788 4.7828 6.4005 7.4810 8.0330 8.4860 9.1615 9.8091 10.3362 22.0804 22.5838 23.3031 23.8106 24.3791 24.4968 24.8779 25.6251 25.7963 26.3016 26.6614 26.9335 27.6783 28.0334 28.1456 28.6529 29.4043 30.0062 30.6305 31.1124 31.7275 32.5093 32.7334 33.4463 33.5494 34.0133 34.2682 36.1504 36.8034 38.4469 47.3152 47.9035 47.9944 48.0137 48.3948 48.4956 48.6593 48.7258 48.7758 48.8578 48.8720 48.9364 49.2453 49.3851 49.4286 49.6105 50.0282 51.3160 52.1637 52.2831 53.3196 54.1697 54.5728 55.3025 67.5064 68.2600 69.0063 69.1657 69.5340 70.4053 73.5562 73.7088 74.8430 75.4088 76.4300 77.4345 687.6168 688.9643 691.4761 694.5471 695.3919 696.4636 -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 -0.891501 0.473998 0.427701 0.413312 0.438386 0.413055 -0.880583 0.466334 -0.879362 0.419586 0.422651 0.462660 -0.898231 0.440011 -0.857951 0.445549 -0.857284 0.441671 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 8.8915 0.5260 0.5723 0.5867 0.5616 0.5869 8.8806 0.5337 8.8794 0.5804 0.5773 0.5373 8.8982 0.5600 8.8580 0.5545 8.8573 0.5583 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 -0.8915 0.4740 0.4277 0.4133 0.4384 0.4131 -0.8806 0.4663 -0.8794 0.4196 0.4227 0.4627 -0.8982 0.4400 -0.8580 0.4455 -0.8573 0.4417 1.6674 0.7996 0.7991 0.8091 0.8292 0.8094 1.6573 0.8101 1.6560 0.8044 0.8014 0.8135 1.6495 0.8256 1.6577 0.8204 1.6530 0.8230 1.6674 0.7996 0.7991 0.8091 0.8292 0.8094 1.6573 0.8101 1.6560 0.8044 0.8014 0.8135 1.6495 0.8256 1.6577 0.8204 1.6530 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 0.5973 0.7958 0.1202 0.1154 0.2005 0.8097 0.7034 0.1246 0.8102 0.6196 0.8015 0.1904 0.8036 0.6275 0.1857 0.7122 0.1140 0.6971 0.7038 0 1 0 2 0 15 0 17 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 16 14 15 16 17 -0.005787165 -457.636847714801 -1.48125 0.12224 -1.35901 1.17589 -0.17506 1.00083 -0.63385 0.16346 -0.47038 1.75210 4.45347 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:-1.7272,.863,-.0616;-1.5663,.1785,.654;-2.5968,1.23,.1069;.606,2.9478,-.8541;1.5481,.7431,-.6188;-.7737,-.1556,-3.0308;-1.2152,-.9337,1.7387;-.2311,-1.0932,1.7218;1.3527,-1.3798,1.4911;1.9278,-.9425,2.1211;-1.6056,-1.7836,1.5248;1.5786,-.9909,.6041;1.7644,-.183,-.8288;1.0369,-.4708,-1.406;.6609,2.3072,-.1442;-.2337,1.9339,-.0518;-.6971,-.6293,-2.2019;-1.2063,-.1149,-1.5529; 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 297.1761937126 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 2.903e-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 0.013 sec Total time needed 0.018 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:-1.7272,.863,-.0616;-1.5663,.1785,.654;-2.5968,1.23,.1069;.606,2.9478,-.8541;1.5481,.7431,-.6188;-.7737,-.1556,-3.0308;-1.2152,-.9337,1.7387;-.2311,-1.0932,1.7218;1.3527,-1.3798,1.4911;1.9278,-.9425,2.1211;-1.6056,-1.7836,1.5248;1.5786,-.9909,.6041;1.7644,-.183,-.8288;1.0369,-.4708,-1.406;.6609,2.3072,-.1442;-.2337,1.9339,-.0518;-.6971,-.6293,-2.2019;-1.2063,-.1149,-1.5529; -457.67793947 297.17619371 -754.85413318 -1222.91059233 468.05645915 -912.65386034 454.97592087 2.00593882 29.999984738075 29.999984738075 59.999969476150 -30.071333014518 -2.677745139098 -32.749078153615 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 -530.6041 -530.0969 -530.0812 -530.0796 -529.7691 -529.4325 -30.7177 -30.1700 -30.1003 -30.0739 -29.6439 -29.2195 -16.7013 -16.0888 -16.0624 -16.0061 -15.6961 -15.3025 -13.4357 -12.8098 -12.1047 -11.9609 -11.7928 -11.1155 -10.4614 -9.9817 -9.8912 -9.7889 -9.6808 -9.2706 2.6731 4.0019 4.1296 4.1816 4.7898 6.4093 7.4878 8.0375 8.5007 9.1713 9.8185 10.3524 22.0685 22.5931 23.3072 23.8163 24.3756 24.5018 24.8763 25.6255 25.7943 26.3081 26.6637 26.9359 27.6878 28.0353 28.1492 28.6605 29.4101 30.0017 30.6436 31.1202 31.7293 32.5060 32.7372 33.4434 33.5499 34.0322 34.2821 36.1776 36.8028 38.4526 47.3318 47.9130 47.9915 48.0260 48.3863 48.4999 48.6689 48.7155 48.7737 48.8651 48.8735 48.9382 49.2483 49.3895 49.4333 49.6173 50.0358 51.3088 52.1694 52.2892 53.3284 54.1679 54.5817 55.2929 67.5045 68.2658 69.0416 69.2076 69.5599 70.4174 73.5713 73.7090 74.8604 75.4076 76.4385 77.5329 687.6262 688.9755 691.4762 694.5566 695.4079 696.4761 -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 -0.891346 0.473992 0.427480 0.412969 0.438421 0.413241 -0.880563 0.466659 -0.879826 0.419799 0.422493 0.462728 -0.898355 0.440179 -0.857880 0.445874 -0.857455 0.441590 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 8.8913 0.5260 0.5725 0.5870 0.5616 0.5868 8.8806 0.5333 8.8798 0.5802 0.5775 0.5373 8.8984 0.5598 8.8579 0.5541 8.8575 0.5584 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 -0.8913 0.4740 0.4275 0.4130 0.4384 0.4132 -0.8806 0.4667 -0.8798 0.4198 0.4225 0.4627 -0.8984 0.4402 -0.8579 0.4459 -0.8575 0.4416 1.6674 0.7996 0.7992 0.8094 0.8293 0.8093 1.6573 0.8099 1.6554 0.8042 0.8014 0.8135 1.6495 0.8254 1.6578 0.8201 1.6528 0.8231 1.6674 0.7996 0.7992 0.8094 0.8293 0.8093 1.6573 0.8099 1.6554 0.8042 0.8014 0.8135 1.6495 0.8254 1.6578 0.8201 1.6528 0.8231 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5972 0.7960 0.1202 0.1155 0.2006 0.8099 0.7033 0.1247 0.8100 0.6196 0.8016 0.1902 0.8034 0.6274 0.1859 0.7122 0.1138 0.6968 0.7039 0 1 0 2 0 15 0 17 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 16 14 15 16 17 -0.005788068 -457.636851025898 -1.49253 0.12413 -1.36840 1.15962 -0.17291 0.98671 -0.63956 0.16496 -0.47460 1.75253 4.45458 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:-1.7295,.8614,-.064;-1.5609,.1855,.6576;-2.5979,1.2295,.1077;.6034,2.9463,-.8542;1.5478,.7427,-.6179;-.771,-.1565,-3.0305;-1.2155,-.9325,1.7372;-.2317,-1.0919,1.7205;1.3516,-1.3798,1.4899;1.929,-.9462,2.1197;-1.6058,-1.7826,1.5264;1.5784,-.9905,.6035;1.7652,-.1829,-.8293;1.0371,-.471,-1.4058;.6587,2.3064,-.1432;-.2356,1.9322,-.0508;-.6961,-.6297,-2.2015;-1.205,-.1142,-1.5537; 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 297.2354142693 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 2.898e-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:-1.7295,.8614,-.064;-1.5609,.1855,.6576;-2.5979,1.2295,.1077;.6034,2.9463,-.8542;1.5478,.7427,-.6179;-.771,-.1565,-3.0305;-1.2155,-.9325,1.7372;-.2317,-1.0919,1.7205;1.3516,-1.3798,1.4899;1.929,-.9462,2.1197;-1.6058,-1.7826,1.5264;1.5784,-.9905,.6035;1.7652,-.1829,-.8293;1.0371,-.471,-1.4058;.6587,2.3064,-.1432;-.2356,1.9322,-.0508;-.6961,-.6297,-2.2015;-1.205,-.1142,-1.5537; -457.67795490 297.23541427 -754.91336917 -1223.02619037 468.11282120 -912.65731208 454.97935718 2.00593125 29.999981238693 29.999981238693 59.999962477387 -30.071861166469 -2.677811725293 -32.749672891762 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 -530.6047 -530.0949 -530.0852 -530.0742 -529.7667 -529.4343 -30.7202 -30.1725 -30.1007 -30.0760 -29.6470 -29.2215 -16.7083 -16.0858 -16.0685 -16.0088 -15.6987 -15.3042 -13.4408 -12.8103 -12.1044 -11.9613 -11.7930 -11.1155 -10.4650 -9.9788 -9.8910 -9.7889 -9.6824 -9.2726 2.6744 4.0051 4.1296 4.1847 4.7940 6.4091 7.4934 8.0432 8.5061 9.1710 9.8252 10.3567 22.0751 22.5898 23.3022 23.8138 24.3727 24.4998 24.8804 25.6288 25.8010 26.3109 26.6604 26.9380 27.6818 28.0361 28.1468 28.6642 29.4098 30.0220 30.6469 31.1135 31.7282 32.5212 32.7490 33.4527 33.5561 34.0352 34.2889 36.1583 36.7963 38.4595 47.3246 47.9140 47.9973 48.0151 48.3910 48.4960 48.6635 48.7214 48.7755 48.8614 48.8706 48.9414 49.2480 49.3882 49.4330 49.6170 50.0365 51.3194 52.1735 52.2873 53.3216 54.1746 54.5821 55.2984 67.5104 68.2710 69.0401 69.2185 69.5812 70.4201 73.5972 73.7099 74.8623 75.4431 76.4665 77.5093 687.6345 688.9803 691.4855 694.5663 695.4106 696.4742 -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 -0.891577 0.474387 0.427628 0.413007 0.438321 0.413193 -0.881089 0.466723 -0.879932 0.419812 0.422821 0.462653 -0.898306 0.440203 -0.857860 0.445604 -0.857490 0.441904 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 8.8916 0.5256 0.5724 0.5870 0.5617 0.5868 8.8811 0.5333 8.8799 0.5802 0.5772 0.5373 8.8983 0.5598 8.8579 0.5544 8.8575 0.5581 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 -0.8916 0.4744 0.4276 0.4130 0.4383 0.4132 -0.8811 0.4667 -0.8799 0.4198 0.4228 0.4627 -0.8983 0.4402 -0.8579 0.4456 -0.8575 0.4419 1.6675 0.7992 0.7991 0.8094 0.8294 0.8093 1.6567 0.8098 1.6552 0.8042 0.8013 0.8136 1.6495 0.8254 1.6577 0.8204 1.6529 0.8228 1.6675 0.7992 0.7991 0.8094 0.8294 0.8093 1.6567 0.8098 1.6552 0.8042 0.8013 0.8136 1.6495 0.8254 1.6577 0.8204 1.6529 0.8228 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5971 0.7959 0.1205 0.1153 0.2002 0.8099 0.7035 0.1246 0.8101 0.6196 0.8014 0.1901 0.8034 0.6273 0.1860 0.7119 0.1140 0.6968 0.7038 0 1 0 2 0 15 0 17 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 16 14 15 16 17 -0.005790706 -457.636856506433 -1.48236 0.12086 -1.36150 1.16302 -0.17457 0.98844 -0.62898 0.16285 -0.46613 1.74585 4.43760 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:-1.7302,.8625,-.0636;-1.5642,.1833,.6558;-2.5989,1.2304,.107;.6026,2.9454,-.8539;1.5482,.7426,-.617;-.7693,-.1565,-3.0303;-1.2154,-.9308,1.7382;-.2311,-1.0883,1.7201;1.3515,-1.3812,1.4886;1.93,-.9497,2.1193;-1.605,-1.7821,1.5291;1.5786,-.9903,.6028;1.7654,-.1827,-.8297;1.0374,-.4696,-1.4068;.658,2.3065,-.1425;-.236,1.9312,-.0512;-.6956,-.6304,-2.2012;-1.2038,-.1143,-1.553; 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 297.2168461183 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 2.900e-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 0.012 sec Total time needed 0.017 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:-1.7302,.8625,-.0636;-1.5642,.1833,.6558;-2.5989,1.2304,.107;.6026,2.9454,-.8539;1.5482,.7426,-.617;-.7693,-.1565,-3.0303;-1.2154,-.9308,1.7382;-.2311,-1.0883,1.7201;1.3515,-1.3812,1.4886;1.93,-.9497,2.1193;-1.605,-1.7821,1.5291;1.5786,-.9903,.6028;1.7654,-.1827,-.8297;1.0374,-.4696,-1.4068;.658,2.3065,-.1425;-.236,1.9312,-.0512;-.6956,-.6304,-2.2012;-1.2038,-.1143,-1.553; -457.67795937 297.21684612 -754.89480549 -1222.98698471 468.09217922 -912.65362724 454.97566787 2.00593942 29.999982921210 29.999982921210 59.999965842419 -30.071411675225 -2.677778445078 -32.749190120303 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 -530.6047 -530.0929 -530.0839 -530.0774 -529.7669 -529.4370 -30.7190 -30.1706 -30.1012 -30.0757 -29.6452 -29.2225 -16.7084 -16.0862 -16.0672 -16.0071 -15.6971 -15.3055 -13.4397 -12.8101 -12.1053 -11.9607 -11.7931 -11.1166 -10.4637 -9.9787 -9.8918 -9.7900 -9.6819 -9.2748 2.6725 4.0025 4.1289 4.1835 4.7907 6.4071 7.4918 8.0424 8.5048 9.1691 9.8228 10.3535 22.0757 22.5908 23.3021 23.8129 24.3697 24.5012 24.8789 25.6276 25.7970 26.3096 26.6635 26.9376 27.6827 28.0365 28.1430 28.6671 29.4085 30.0113 30.6454 31.1119 31.7314 32.5097 32.7549 33.4547 33.5492 34.0372 34.2829 36.1693 36.7982 38.4608 47.3274 47.9140 47.9956 48.0171 48.3918 48.4966 48.6656 48.7197 48.7757 48.8620 48.8710 48.9391 49.2470 49.3871 49.4304 49.6180 50.0369 51.3181 52.1711 52.2815 53.3201 54.1715 54.5794 55.3070 67.5144 68.2709 69.0359 69.2050 69.5772 70.4192 73.5847 73.7220 74.8537 75.4329 76.4598 77.5073 687.6311 688.9796 691.4895 694.5701 695.4122 696.4777 -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 -0.891592 0.474272 0.427678 0.412977 0.438268 0.413205 -0.880826 0.466615 -0.879799 0.419729 0.422756 0.462641 -0.898270 0.440144 -0.857958 0.445668 -0.857289 0.441781 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 8.8916 0.5257 0.5723 0.5870 0.5617 0.5868 8.8808 0.5334 8.8798 0.5803 0.5772 0.5374 8.8983 0.5599 8.8580 0.5543 8.8573 0.5582 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 -0.8916 0.4743 0.4277 0.4130 0.4383 0.4132 -0.8808 0.4666 -0.8798 0.4197 0.4228 0.4626 -0.8983 0.4401 -0.8580 0.4457 -0.8573 0.4418 1.6674 0.7993 0.7991 0.8094 0.8294 0.8093 1.6570 0.8099 1.6554 0.8043 0.8013 0.8136 1.6495 0.8255 1.6576 0.8204 1.6532 0.8229 1.6674 0.7993 0.7991 0.8094 0.8294 0.8093 1.6570 0.8099 1.6554 0.8043 0.8013 0.8136 1.6495 0.8255 1.6576 0.8204 1.6532 0.8229 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5970 0.7958 0.1206 0.1153 0.2004 0.8099 0.7035 0.1246 0.8100 0.6196 0.8014 0.1902 0.8035 0.6273 0.1861 0.7118 0.1142 0.6967 0.7038 0 1 0 2 0 15 0 17 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 16 14 15 16 17 -0.005790664 -457.636859369949 -1.48073 0.12034 -1.36039 1.16073 -0.17500 0.98573 -0.63054 0.16308 -0.46746 1.74380 4.43239 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:-1.7302,.8625,-.0636;-1.5642,.1833,.6558;-2.5989,1.2304,.107;.6026,2.9454,-.8539;1.5482,.7426,-.617;-.7693,-.1565,-3.0303;-1.2154,-.9308,1.7382;-.2311,-1.0883,1.7201;1.3515,-1.3812,1.4886;1.93,-.9497,2.1193;-1.605,-1.7821,1.5291;1.5786,-.9903,.6028;1.7654,-.1827,-.8297;1.0374,-.4696,-1.4068;.658,2.3065,-.1425;-.236,1.9312,-.0512;-.6956,-.6304,-2.2012;-1.2038,-.1143,-1.553; 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 297.2168461183 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 2.900e-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 0.019 sec Total time needed 0.024 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:-1.7302,.8625,-.0636;-1.5642,.1833,.6558;-2.5989,1.2304,.107;.6026,2.9454,-.8539;1.5482,.7426,-.617;-.7693,-.1565,-3.0303;-1.2154,-.9308,1.7382;-.2311,-1.0883,1.7201;1.3515,-1.3812,1.4886;1.93,-.9497,2.1193;-1.605,-1.7821,1.5291;1.5786,-.9903,.6028;1.7654,-.1827,-.8297;1.0374,-.4696,-1.4068;.658,2.3065,-.1425;-.236,1.9312,-.0512;-.6956,-.6304,-2.2012;-1.2038,-.1143,-1.553; 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