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:-.0231,-1.9593,.2602;.5045,-1.7263,-.5231;.404,-1.4801,1.0003;-1.3016,.6974,-.8227;.672,-1.137,-2.8237;-2.6012,-.3818,.5915;.7473,2.1262,1.0554;.2909,1.9563,.2085;1.1187,-.3405,2.1645;1.0084,.5645,1.8052;.1544,2.6791,1.5659;2.0646,-.4677,2.2495;1.1002,-.755,-2.056;.6164,.0669,-1.8763;-.6419,1.3582,-1.1865;-1.115,1.9262,-1.7967;-2.1403,-.5272,-.2365;-1.4045,-1.1758,-.0269; 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 296.6335105910 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 3.020e-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 0.025 sec Total time needed 0.030 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:-.0231,-1.9593,.2602;.5045,-1.7263,-.5231;.404,-1.4801,1.0003;-1.3016,.6974,-.8227;.672,-1.137,-2.8237;-2.6012,-.3818,.5915;.7473,2.1262,1.0554;.2909,1.9563,.2085;1.1187,-.3405,2.1645;1.0084,.5645,1.8052;.1544,2.6791,1.5659;2.0646,-.4677,2.2495;1.1002,-.755,-2.056;.6164,.0669,-1.8763;-.6419,1.3582,-1.1865;-1.115,1.9262,-1.7967;-2.1403,-.5272,-.2365;-1.4045,-1.1758,-.0269; -457.67757991 296.63351059 -754.31109050 -1221.77119155 467.46010105 -912.65357292 454.97599301 2.00593787 30.000071390101 30.000071390101 60.000142780203 -30.070936380947 -2.677630637303 -32.748567018250 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 -530.6581 -530.2356 -530.0621 -530.0557 -529.8034 -529.3969 -30.7703 -30.2858 -30.0807 -30.0224 -29.7329 -29.1831 -16.8042 -16.2528 -15.9641 -15.9009 -15.8122 -15.3357 -13.3454 -12.7961 -12.1917 -11.9987 -11.7922 -11.1795 -10.4548 -10.0468 -9.9967 -9.8538 -9.6092 -9.2323 2.6501 3.8862 4.1332 4.2755 4.6689 6.5554 7.3219 7.9864 8.7205 9.0743 9.7494 10.1199 22.6761 22.7841 23.1535 23.7119 23.8916 24.4446 24.6066 25.4886 25.9278 26.0133 27.0439 27.1844 27.3482 27.7243 28.1431 28.7020 29.0386 30.1548 31.0108 31.3957 31.6422 32.0284 32.5664 33.2472 33.6327 33.9594 34.4982 35.8030 37.2028 38.9194 46.7732 47.3836 48.0732 48.2577 48.3838 48.4833 48.5813 48.6959 48.7638 48.8322 48.9855 49.0274 49.1562 49.3452 49.4831 49.5395 49.9299 50.6312 52.2664 53.1848 53.4564 53.8300 54.3222 55.4857 67.1157 68.2404 69.0118 69.6187 69.7668 70.4114 73.4469 73.9509 74.7264 75.2762 75.9154 76.9662 687.3047 688.8422 691.8890 694.3361 694.8218 696.7994 -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 -0.903851 0.436819 0.449211 0.464092 0.415689 0.419274 -0.863209 0.457466 -0.871860 0.450211 0.416750 0.418059 -0.849972 0.441000 -0.888128 0.428117 -0.882038 0.462372 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 8.9039 0.5632 0.5508 0.5359 0.5843 0.5807 8.8632 0.5425 8.8719 0.5498 0.5833 0.5819 8.8500 0.5590 8.8881 0.5719 8.8820 0.5376 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 -0.9039 0.4368 0.4492 0.4641 0.4157 0.4193 -0.8632 0.4575 -0.8719 0.4502 0.4167 0.4181 -0.8500 0.4410 -0.8881 0.4281 -0.8820 0.4624 1.6490 0.8282 0.8226 0.8107 0.8070 0.8052 1.6631 0.8106 1.6506 0.8212 0.8063 0.8052 1.6657 0.8216 1.6670 0.7987 1.6516 0.8141 1.6490 0.8282 0.8226 0.8107 0.8070 0.8052 1.6631 0.8106 1.6506 0.8212 0.8063 0.8052 1.6657 0.8216 1.6670 0.7987 1.6516 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7113 0.6803 0.2068 0.1172 0.1416 0.5996 0.2047 0.8081 0.8035 0.6807 0.1474 0.8062 0.1284 0.6732 0.8062 0.7154 0.1045 0.7951 0.6077 0 1 0 2 0 17 1 12 2 8 3 14 3 16 4 12 5 16 6 7 6 9 6 10 7 14 8 9 8 11 12 13 13 14 14 15 16 17 -0.005768789 -457.636374683206 -0.85651 0.10719 -0.74932 1.42912 -0.08615 1.34297 -0.37501 0.01187 -0.36314 1.58016 4.01646 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:-.023,-1.9595,.2602;.5051,-1.7253,-.5223;.4025,-1.4802,1.0011;-1.3017,.697,-.8233;.6718,-1.1371,-2.8236;-2.6016,-.3816,.591;.7474,2.1263,1.0555;.2915,1.9566,.2083;1.1194,-.3407,2.1644;1.0077,.5647,1.8063;.1535,2.6778,1.5664;2.0655,-.4674,2.2471;1.1003,-.7551,-2.0561;.6165,.0668,-1.8763;-.6419,1.3583,-1.1861;-1.1144,1.9261,-1.7969;-2.1405,-.5274,-.2368;-1.4041,-1.1752,-.0264; 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 296.6257120959 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 3.020e-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:-.023,-1.9595,.2602;.5051,-1.7253,-.5223;.4025,-1.4802,1.0011;-1.3017,.697,-.8233;.6718,-1.1371,-2.8236;-2.6016,-.3816,.591;.7474,2.1263,1.0555;.2915,1.9566,.2083;1.1194,-.3407,2.1644;1.0077,.5647,1.8063;.1535,2.6778,1.5664;2.0655,-.4674,2.2471;1.1003,-.7551,-2.0561;.6165,.0668,-1.8763;-.6419,1.3583,-1.1861;-1.1144,1.9261,-1.7969;-2.1405,-.5274,-.2368;-1.4041,-1.1752,-.0264; -457.67756913 296.62571210 -754.30328123 -1221.75340560 467.45012437 -912.65354097 454.97597184 2.00593789 30.000071461808 30.000071461808 60.000142923616 -30.070947010860 -2.677624780424 -32.748571791284 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 -530.6585 -530.2356 -530.0612 -530.0583 -529.8058 -529.3980 -30.7713 -30.2867 -30.0817 -30.0243 -29.7344 -29.1845 -16.8051 -16.2537 -15.9650 -15.9021 -15.8139 -15.3372 -13.3464 -12.7971 -12.1925 -11.9987 -11.7948 -11.1811 -10.4558 -10.0473 -9.9976 -9.8546 -9.6103 -9.2344 2.6487 3.8856 4.1327 4.2744 4.6688 6.5550 7.3206 7.9840 8.7188 9.0730 9.7470 10.1180 22.6747 22.7862 23.1500 23.7103 23.8892 24.4442 24.6064 25.4871 25.9283 26.0128 27.0428 27.1849 27.3451 27.7220 28.1435 28.7005 29.0397 30.1517 31.0120 31.3919 31.6424 32.0289 32.5626 33.2474 33.6325 33.9579 34.4987 35.8048 37.2012 38.9203 46.7716 47.3826 48.0732 48.2572 48.3829 48.4828 48.5803 48.6947 48.7627 48.8312 48.9847 49.0259 49.1549 49.3442 49.4808 49.5373 49.9290 50.6289 52.2633 53.1870 53.4541 53.8308 54.3192 55.4845 67.1136 68.2377 69.0027 69.6202 69.7629 70.4125 73.4440 73.9491 74.7242 75.2857 75.9123 76.9619 687.3039 688.8408 691.8876 694.3356 694.8171 696.8017 -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 -0.903807 0.436835 0.449190 0.464091 0.415702 0.419268 -0.863191 0.457471 -0.871880 0.450162 0.416736 0.418112 -0.849932 0.440959 -0.888144 0.428120 -0.882038 0.462347 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 8.9038 0.5632 0.5508 0.5359 0.5843 0.5807 8.8632 0.5425 8.8719 0.5498 0.5833 0.5819 8.8499 0.5590 8.8881 0.5719 8.8820 0.5377 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 -0.9038 0.4368 0.4492 0.4641 0.4157 0.4193 -0.8632 0.4575 -0.8719 0.4502 0.4167 0.4181 -0.8499 0.4410 -0.8881 0.4281 -0.8820 0.4623 1.6491 0.8282 0.8227 0.8107 0.8070 0.8052 1.6631 0.8106 1.6506 0.8213 0.8063 0.8051 1.6657 0.8216 1.6670 0.7987 1.6516 0.8141 1.6491 0.8282 0.8227 0.8107 0.8070 0.8052 1.6631 0.8106 1.6506 0.8213 0.8063 0.8051 1.6657 0.8216 1.6670 0.7987 1.6516 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7113 0.6804 0.2068 0.1172 0.1416 0.5996 0.2047 0.8081 0.8035 0.6808 0.1474 0.8062 0.1284 0.6732 0.8061 0.7154 0.1045 0.7951 0.6076 0 1 0 2 0 17 1 12 2 8 3 14 3 16 4 12 5 16 6 7 6 9 6 10 7 14 8 9 8 11 12 13 13 14 14 15 16 17 -0.005768866 -457.636367295195 -0.85825 0.10751 -0.75074 1.43013 -0.08647 1.34365 -0.37513 0.01166 -0.36347 1.58150 4.01984 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:-.0233,-1.9593,.2604;.5045,-1.7263,-.5227;.4035,-1.48,1.0006;-1.3015,.6975,-.8225;.672,-1.1371,-2.8235;-2.6016,-.3819,.5912;.7471,2.1263,1.0554;.2909,1.9567,.2084;1.1191,-.3404,2.1644;1.0087,.5647,1.8053;.1537,2.6782,1.5664;2.0651,-.4678,2.2482;1.1003,-.7552,-2.0559;.6166,.0668,-1.8763;-.6417,1.3582,-1.1864;-1.1147,1.9261,-1.7968;-2.1405,-.5271,-.2368;-1.4044,-1.1754,-.0271; 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 296.6315971631 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 3.020e-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:-.0233,-1.9593,.2604;.5045,-1.7263,-.5227;.4035,-1.48,1.0006;-1.3015,.6975,-.8225;.672,-1.1371,-2.8235;-2.6016,-.3819,.5912;.7471,2.1263,1.0554;.2909,1.9567,.2084;1.1191,-.3404,2.1644;1.0087,.5647,1.8053;.1537,2.6782,1.5664;2.0651,-.4678,2.2482;1.1003,-.7552,-2.0559;.6166,.0668,-1.8763;-.6417,1.3582,-1.1864;-1.1147,1.9261,-1.7968;-2.1405,-.5271,-.2368;-1.4044,-1.1754,-.0271; -457.67757166 296.63159716 -754.30916883 -1221.76659159 467.45742276 -912.65368733 454.97611567 2.00593758 30.000071298820 30.000071298820 60.000142597640 -30.070969984584 -2.677631379723 -32.748601364307 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 -530.6587 -530.2356 -530.0609 -530.0560 -529.8007 -529.3982 -30.7703 -30.2859 -30.0809 -30.0224 -29.7325 -29.1838 -16.8042 -16.2530 -15.9641 -15.9007 -15.8116 -15.3364 -13.3453 -12.7957 -12.1918 -11.9988 -11.7921 -11.1798 -10.4549 -10.0466 -9.9967 -9.8539 -9.6083 -9.2332 2.6502 3.8864 4.1332 4.2758 4.6690 6.5554 7.3216 7.9861 8.7207 9.0737 9.7494 10.1197 22.6762 22.7845 23.1524 23.7118 23.8917 24.4447 24.6072 25.4887 25.9281 26.0132 27.0443 27.1853 27.3489 27.7246 28.1432 28.7022 29.0387 30.1544 31.0108 31.3934 31.6421 32.0287 32.5672 33.2492 33.6326 33.9590 34.4977 35.8040 37.2027 38.9192 46.7734 47.3841 48.0735 48.2576 48.3838 48.4832 48.5812 48.6957 48.7640 48.8327 48.9853 49.0274 49.1564 49.3453 49.4824 49.5388 49.9300 50.6307 52.2654 53.1851 53.4555 53.8304 54.3213 55.4856 67.1150 68.2401 69.0106 69.6198 69.7656 70.4112 73.4464 73.9515 74.7272 75.2789 75.9163 76.9651 687.3046 688.8428 691.8884 694.3364 694.8219 696.8006 -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 -0.903818 0.436822 0.449214 0.464085 0.415697 0.419275 -0.863187 0.457476 -0.871849 0.450180 0.416739 0.418058 -0.849960 0.440976 -0.888139 0.428124 -0.882036 0.462342 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 8.9038 0.5632 0.5508 0.5359 0.5843 0.5807 8.8632 0.5425 8.8718 0.5498 0.5833 0.5819 8.8500 0.5590 8.8881 0.5719 8.8820 0.5377 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 -0.9038 0.4368 0.4492 0.4641 0.4157 0.4193 -0.8632 0.4575 -0.8718 0.4502 0.4167 0.4181 -0.8500 0.4410 -0.8881 0.4281 -0.8820 0.4623 1.6490 0.8282 0.8226 0.8107 0.8070 0.8052 1.6631 0.8106 1.6506 0.8213 0.8063 0.8052 1.6657 0.8216 1.6670 0.7987 1.6516 0.8141 1.6490 0.8282 0.8226 0.8107 0.8070 0.8052 1.6631 0.8106 1.6506 0.8213 0.8063 0.8052 1.6657 0.8216 1.6670 0.7987 1.6516 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7113 0.6804 0.2068 0.1172 0.1416 0.5996 0.2047 0.8081 0.8035 0.6807 0.1475 0.8062 0.1284 0.6732 0.8062 0.7154 0.1045 0.7951 0.6076 0 1 0 2 0 17 1 12 2 8 3 14 3 16 4 12 5 16 6 7 6 9 6 10 7 14 8 9 8 11 12 13 13 14 14 15 16 17 -0.005768804 -457.636368052761 -0.85674 0.10729 -0.74945 1.42860 -0.08625 1.34235 -0.37550 0.01180 -0.36370 1.57983 4.01560 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:-.0233,-1.9593,.2604;.5045,-1.7263,-.5227;.4035,-1.48,1.0006;-1.3015,.6975,-.8225;.672,-1.1371,-2.8235;-2.6016,-.3819,.5912;.7471,2.1263,1.0554;.2909,1.9567,.2084;1.1191,-.3404,2.1644;1.0087,.5647,1.8053;.1537,2.6782,1.5664;2.0651,-.4678,2.2482;1.1003,-.7552,-2.0559;.6166,.0668,-1.8763;-.6417,1.3582,-1.1864;-1.1147,1.9261,-1.7968;-2.1405,-.5271,-.2368;-1.4044,-1.1754,-.0271; 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 296.6315971631 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 3.020e-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 0.005 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:-.0233,-1.9593,.2604;.5045,-1.7263,-.5227;.4035,-1.48,1.0006;-1.3015,.6975,-.8225;.672,-1.1371,-2.8235;-2.6016,-.3819,.5912;.7471,2.1263,1.0554;.2909,1.9567,.2084;1.1191,-.3404,2.1644;1.0087,.5647,1.8053;.1537,2.6782,1.5664;2.0651,-.4678,2.2482;1.1003,-.7552,-2.0559;.6166,.0668,-1.8763;-.6417,1.3582,-1.1864;-1.1147,1.9261,-1.7968;-2.1405,-.5271,-.2368;-1.4044,-1.1754,-.0271; -457.67757271 296.63159716 -754.30916987 -1221.76655570 467.45738583 -912.65369153 454.97611882 2.00593757 30.000071296280 30.000071296280 60.000142592560 -30.070968093782 -2.677631053896 -32.748599147679 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 -530.6574 -530.2350 -530.0606 -530.0567 -529.8053 -529.3970 -30.7703 -30.2861 -30.0809 -30.0230 -29.7336 -29.1837 -16.8043 -16.2530 -15.9642 -15.9012 -15.8129 -15.3363 -13.3453 -12.7963 -12.1918 -11.9988 -11.7929 -11.1802 -10.4547 -10.0468 -9.9970 -9.8538 -9.6099 -9.2330 2.6499 3.8862 4.1331 4.2754 4.6690 6.5553 7.3215 7.9857 8.7202 9.0737 9.7488 10.1192 22.6758 22.7843 23.1522 23.7115 23.8912 24.4445 24.6068 25.4885 25.9279 26.0133 27.0439 27.1850 27.3481 27.7243 28.1433 28.7020 29.0386 30.1543 31.0109 31.3931 31.6419 32.0279 32.5668 33.2486 33.6326 33.9586 34.4975 35.8039 37.2024 38.9192 46.7731 47.3839 48.0733 48.2576 48.3837 48.4832 48.5809 48.6956 48.7638 48.8315 48.9852 49.0269 49.1556 49.3448 49.4825 49.5384 49.9299 50.6306 52.2649 53.1851 53.4555 53.8299 54.3209 55.4851 67.1150 68.2398 69.0101 69.6193 69.7653 70.4110 73.4464 73.9514 74.7266 75.2786 75.9155 76.9648 687.3050 688.8415 691.8885 694.3364 694.8206 696.8008 -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 -0.903816 0.436822 0.449206 0.464081 0.415695 0.419277 -0.863190 0.457469 -0.871870 0.450197 0.416741 0.418066 -0.849963 0.440982 -0.888125 0.428118 -0.882039 0.462350 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 8.9038 0.5632 0.5508 0.5359 0.5843 0.5807 8.8632 0.5425 8.8719 0.5498 0.5833 0.5819 8.8500 0.5590 8.8881 0.5719 8.8820 0.5376 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 -0.9038 0.4368 0.4492 0.4641 0.4157 0.4193 -0.8632 0.4575 -0.8719 0.4502 0.4167 0.4181 -0.8500 0.4410 -0.8881 0.4281 -0.8820 0.4624 1.6490 0.8282 0.8226 0.8107 0.8070 0.8052 1.6631 0.8106 1.6506 0.8213 0.8063 0.8052 1.6657 0.8216 1.6670 0.7987 1.6516 0.8141 1.6490 0.8282 0.8226 0.8107 0.8070 0.8052 1.6631 0.8106 1.6506 0.8213 0.8063 0.8052 1.6657 0.8216 1.6670 0.7987 1.6516 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7113 0.6804 0.2068 0.1172 0.1416 0.5996 0.2047 0.8081 0.8035 0.6807 0.1474 0.8062 0.1284 0.6732 0.8062 0.7154 0.1045 0.7951 0.6076 0 1 0 2 0 17 1 12 2 8 3 14 3 16 4 12 5 16 6 7 6 9 6 10 7 14 8 9 8 11 12 13 13 14 14 15 16 17 -0.005768804 -457.636369100468 -0.85674 0.10725 -0.74949 1.42860 -0.08619 1.34241 -0.37550 0.01184 -0.36366 1.57989 4.01576