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:-1.3873,-.103,1.7557;-1.3068,-.8156,1.0868;-2.0254,-.3984,2.4053;1.682,-.4551,.4567;-1.554,-.0096,-1.2329;1.3535,2.1494,-1.4851;-.8535,-1.6587,-.3648;-.9621,-2.577,-.6154;1.3211,.4211,2.0442;.3519,.3265,2.0778;.1309,-1.4406,-.4289;1.6568,-.0217,2.824;-1.6142,.9565,-1.2676;-1.7433,1.1993,-.3463;1.594,-.8725,-.421;1.5589,-.1168,-1.0447;1.0492,1.358,-1.931;.0832,1.3315,-1.7863; 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 299.4511660075 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 3.032e-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:-1.3873,-.103,1.7557;-1.3068,-.8156,1.0868;-2.0254,-.3984,2.4053;1.682,-.4551,.4567;-1.554,-.0096,-1.2329;1.3535,2.1494,-1.4851;-.8535,-1.6587,-.3648;-.9621,-2.577,-.6154;1.3211,.4211,2.0442;.3519,.3265,2.0778;.1309,-1.4406,-.4289;1.6568,-.0217,2.824;-1.6142,.9565,-1.2676;-1.7433,1.1993,-.3463;1.594,-.8725,-.421;1.5589,-.1168,-1.0447;1.0492,1.358,-1.931;.0832,1.3315,-1.7863; -457.67826053 299.45116601 -757.12942654 -1227.35976097 470.23033443 -912.64277827 454.96451774 2.00596474 30.000033711313 30.000033711313 60.000067422626 -30.068593611554 -2.676838067702 -32.745431679256 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 -530.5308 -530.3261 -530.0958 -530.0722 -529.7885 -529.5618 -30.7068 -30.2842 -30.1060 -30.0728 -29.7790 -29.2943 -16.8563 -16.2567 -16.0466 -15.8756 -15.6561 -15.4063 -13.3116 -12.6470 -12.3095 -12.0475 -11.8386 -11.2351 -10.3855 -10.2399 -9.9231 -9.8908 -9.5969 -9.3904 2.6001 3.9257 4.0358 4.3077 5.1916 6.5440 7.1743 7.6990 8.5215 8.6397 9.5295 9.9461 22.1868 22.8123 23.3702 23.9262 24.1851 24.6364 24.8074 25.1718 25.6115 25.7996 26.5439 26.9855 27.3505 27.6624 28.2057 29.1422 29.4400 30.2740 30.8944 31.1301 31.6124 31.8356 32.2400 33.3575 33.5141 34.5613 35.2563 35.8467 38.2991 38.7531 46.0163 47.1455 48.2390 48.2941 48.4712 48.5208 48.6492 48.7095 48.8246 48.8513 48.9722 49.0129 49.1608 49.2053 49.4578 49.5160 49.7863 50.9047 52.2343 53.3488 53.6232 54.1202 54.1961 55.1207 65.8546 67.8726 68.5978 69.3679 70.2058 70.4382 73.0181 73.2109 74.1885 74.3060 75.1905 76.7506 686.5451 688.8686 692.6231 693.1286 693.6312 696.7273 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 -0.879152 0.454367 0.423806 0.441594 0.443864 0.416064 -0.899614 0.428628 -0.862339 0.448457 0.465019 0.415508 -0.855109 0.426637 -0.905854 0.452502 -0.861697 0.447320 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 8.8792 0.5456 0.5762 0.5584 0.5561 0.5839 8.8996 0.5714 8.8623 0.5515 0.5350 0.5845 8.8551 0.5734 8.9059 0.5475 8.8617 0.5527 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 -0.8792 0.4544 0.4238 0.4416 0.4439 0.4161 -0.8996 0.4286 -0.8623 0.4485 0.4650 0.4155 -0.8551 0.4266 -0.9059 0.4525 -0.8617 0.4473 1.6457 0.8149 0.8028 0.8270 0.8155 0.8072 1.6512 0.7996 1.6557 0.8187 0.8100 0.8077 1.6784 0.8117 1.6520 0.8190 1.6618 0.8223 1.6457 0.8149 0.8028 0.8270 0.8155 0.8072 1.6512 0.7996 1.6557 0.8187 0.8100 0.8077 1.6784 0.8117 1.6520 0.8190 1.6618 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6625 0.8008 0.1241 0.1458 0.1290 0.6976 0.7255 0.8071 0.7946 0.5832 0.6929 0.8080 0.2240 0.7826 0.1377 0.6785 0.1417 0.6838 0 1 0 2 0 9 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 12 13 12 17 14 15 15 16 16 17 -0.005959766 -457.636054751295 -0.82690 0.05138 -0.77552 -0.85821 0.13251 -0.72570 1.89767 -0.25901 1.63866 1.95277 4.96354 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:-1.3879,-.1019,1.7552;-1.2964,-.8193,1.092;-2.0277,-.3978,2.4036;1.6782,-.4528,.4561;-1.5517,-.008,-1.2361;1.3533,2.152,-1.4846;-.8549,-1.66,-.3666;-.9617,-2.5805,-.61;1.3215,.4229,2.0455;.3517,.3288,2.0772;.1294,-1.4408,-.4297;1.6543,-.027,2.8229;-1.6154,.9583,-1.2685;-1.7408,1.1993,-.3458;1.5932,-.8726,-.4205;1.5564,-.1188,-1.0464;1.0501,1.3604,-1.9319;.0834,1.3309,-1.786; 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 299.3292556996 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 3.035e-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 0.010 sec Total time needed 0.015 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:-1.3879,-.1019,1.7552;-1.2964,-.8193,1.092;-2.0277,-.3978,2.4036;1.6782,-.4528,.4561;-1.5517,-.008,-1.2361;1.3533,2.152,-1.4846;-.8549,-1.66,-.3666;-.9617,-2.5805,-.61;1.3215,.4229,2.0455;.3517,.3288,2.0772;.1294,-1.4408,-.4297;1.6543,-.027,2.8229;-1.6154,.9583,-1.2685;-1.7408,1.1993,-.3458;1.5932,-.8726,-.4205;1.5564,-.1188,-1.0464;1.0501,1.3604,-1.9319;.0834,1.3309,-1.786; -457.67823338 299.32925570 -757.00748908 -1227.10701026 470.09952118 -912.63521049 454.95697711 2.00598135 30.000034895543 30.000034895543 60.000069791085 -30.067416883581 -2.676682511844 -32.744099395425 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 -530.5405 -530.3341 -530.1104 -530.0759 -529.7939 -529.5739 -30.7095 -30.2861 -30.1123 -30.0739 -29.7754 -29.3038 -16.8613 -16.2637 -16.0424 -15.8753 -15.6545 -15.4130 -13.3132 -12.6523 -12.3125 -12.0469 -11.8461 -11.2465 -10.3856 -10.2514 -9.9323 -9.8906 -9.6015 -9.4004 2.5894 3.9153 4.0272 4.3003 5.1895 6.5303 7.1641 7.6856 8.5011 8.6236 9.5132 9.9325 22.2048 22.8212 23.3583 23.9197 24.1801 24.6315 24.8039 25.1715 25.6021 25.7923 26.5383 26.9787 27.3488 27.6586 28.2112 29.1438 29.4263 30.2649 30.8679 31.1207 31.6122 31.8283 32.2245 33.3440 33.5064 34.5551 35.2640 35.8133 38.3076 38.7467 46.0057 47.1343 48.2320 48.2865 48.4576 48.5059 48.6477 48.7154 48.8222 48.8498 48.9657 49.0079 49.1541 49.2049 49.4501 49.5131 49.7745 50.8977 52.2217 53.3469 53.6174 54.0966 54.1926 55.1266 65.8369 67.8495 68.5700 69.3114 70.1808 70.4315 73.0172 73.1980 74.1336 74.2779 75.1532 76.7009 686.5267 688.8499 692.6077 693.1311 693.6191 696.7148 -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 -0.878994 0.453995 0.423984 0.441371 0.443970 0.416103 -0.899389 0.428679 -0.861899 0.448184 0.464689 0.415510 -0.854928 0.426731 -0.905632 0.452403 -0.861697 0.446921 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 8.8790 0.5460 0.5760 0.5586 0.5560 0.5839 8.8994 0.5713 8.8619 0.5518 0.5353 0.5845 8.8549 0.5733 8.9056 0.5476 8.8617 0.5531 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 -0.8790 0.4540 0.4240 0.4414 0.4440 0.4161 -0.8994 0.4287 -0.8619 0.4482 0.4647 0.4155 -0.8549 0.4267 -0.9056 0.4524 -0.8617 0.4469 1.6460 0.8153 0.8027 0.8273 0.8152 0.8072 1.6515 0.7996 1.6563 0.8189 0.8103 0.8077 1.6788 0.8117 1.6522 0.8191 1.6616 0.8227 1.6460 0.8153 0.8027 0.8273 0.8152 0.8072 1.6515 0.7996 1.6563 0.8189 0.8103 0.8077 1.6788 0.8117 1.6522 0.8191 1.6616 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 0.6626 0.8007 0.1242 0.1462 0.1293 0.6976 0.7257 0.8071 0.7946 0.5835 0.6931 0.8080 0.2240 0.7824 0.1381 0.6788 0.1415 0.6837 0 1 0 2 0 9 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 12 13 12 17 14 15 15 16 16 17 -0.005959575 -457.636059726218 -0.81992 0.04912 -0.77081 -0.87248 0.13462 -0.73786 1.90346 -0.25909 1.64437 1.96024 4.98253 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:-1.384,-.1044,1.7578;-1.3013,-.8172,1.0887;-2.0292,-.3967,2.4027;1.6776,-.4518,.4561;-1.5545,-.0081,-1.2378;1.3539,2.1534,-1.4851;-.8546,-1.6617,-.3668;-.9604,-2.5839,-.6047;1.3225,.4231,2.046;.3523,.3322,2.0785;.1292,-1.4417,-.431;1.6534,-.0317,2.8216;-1.6136,.9585,-1.2683;-1.7402,1.1985,-.3455;1.5927,-.8718,-.4203;1.5576,-.1183,-1.0465;1.0502,1.3618,-1.9324;.0832,1.3329,-1.7867; 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 299.2947520425 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 3.037e-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 0.011 sec Total time needed 0.015 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:-1.384,-.1044,1.7578;-1.3013,-.8172,1.0887;-2.0292,-.3967,2.4027;1.6776,-.4518,.4561;-1.5545,-.0081,-1.2378;1.3539,2.1534,-1.4851;-.8546,-1.6617,-.3668;-.9604,-2.5839,-.6047;1.3225,.4231,2.046;.3523,.3322,2.0785;.1292,-1.4417,-.431;1.6534,-.0317,2.8216;-1.6136,.9585,-1.2683;-1.7402,1.1985,-.3455;1.5927,-.8718,-.4203;1.5576,-.1183,-1.0465;1.0502,1.3618,-1.9324;.0832,1.3329,-1.7867; -457.67821511 299.29475204 -756.97296715 -1227.04394776 470.07098060 -912.63324440 454.95502928 2.00598562 30.000033833047 30.000033833047 60.000067666094 -30.067219400055 -2.676646867594 -32.743866267649 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 -530.5381 -530.3299 -530.1044 -530.0857 -529.7903 -529.5673 -30.7056 -30.2846 -30.1052 -30.0759 -29.7706 -29.2987 -16.8553 -16.2596 -16.0362 -15.8741 -15.6569 -15.4083 -13.3138 -12.6529 -12.3065 -12.0525 -11.8386 -11.2407 -10.3878 -10.2453 -9.9248 -9.8962 -9.5978 -9.3945 2.5891 3.9163 4.0290 4.3011 5.1795 6.5351 7.1509 7.6895 8.5052 8.6255 9.5178 9.9342 22.2022 22.8148 23.3513 23.9202 24.1849 24.6289 24.8100 25.1636 25.5985 25.7886 26.5316 26.9757 27.3605 27.6569 28.2160 29.1408 29.4205 30.2560 30.8817 31.1172 31.6091 31.8339 32.2271 33.3536 33.5069 34.5564 35.2438 35.8046 38.3113 38.7474 46.0057 47.1327 48.2322 48.2991 48.4582 48.5103 48.6515 48.7096 48.8283 48.8486 48.9663 49.0141 49.1582 49.2123 49.4509 49.5131 49.7789 50.8986 52.2185 53.3342 53.6327 54.0852 54.2011 55.1304 65.8105 67.8457 68.5738 69.3207 70.1803 70.4350 72.9877 73.1776 74.1661 74.2786 75.1535 76.7166 686.5321 688.8413 692.6015 693.1167 693.6176 696.7131 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 -0.879370 0.454066 0.423982 0.441404 0.444007 0.415976 -0.899476 0.428561 -0.861835 0.448539 0.464850 0.415386 -0.854654 0.426634 -0.905728 0.452365 -0.861780 0.447070 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 8.8794 0.5459 0.5760 0.5586 0.5560 0.5840 8.8995 0.5714 8.8618 0.5515 0.5352 0.5846 8.8547 0.5734 8.9057 0.5476 8.8618 0.5529 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 -0.8794 0.4541 0.4240 0.4414 0.4440 0.4160 -0.8995 0.4286 -0.8618 0.4485 0.4648 0.4154 -0.8547 0.4266 -0.9057 0.4524 -0.8618 0.4471 1.6454 0.8154 0.8027 0.8274 0.8151 0.8073 1.6512 0.7997 1.6566 0.8185 0.8102 0.8077 1.6790 0.8118 1.6520 0.8191 1.6615 0.8224 1.6454 0.8154 0.8027 0.8274 0.8151 0.8073 1.6512 0.7997 1.6566 0.8185 0.8102 0.8077 1.6790 0.8118 1.6520 0.8191 1.6615 0.8224 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6624 0.8006 0.1238 0.1463 0.1294 0.6975 0.7261 0.8072 0.7946 0.5837 0.6931 0.8081 0.2237 0.7825 0.1378 0.6791 0.1412 0.6838 0 1 0 2 0 9 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 12 13 12 17 14 15 15 16 16 17 -0.005957144 -457.636066621090 -0.83636 0.05061 -0.78574 -0.86842 0.13447 -0.73395 1.89656 -0.25875 1.63781 1.95921 4.97991 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:-1.3852,-.1033,1.7555;-1.301,-.8179,1.0888;-2.0292,-.3951,2.4013;1.6785,-.4519,.4566;-1.5565,-.0081,-1.239;1.3544,2.1535,-1.4863;-.8549,-1.6623,-.366;-.9604,-2.5849,-.6019;1.3215,.4233,2.0458;.3519,.3292,2.0797;.129,-1.4431,-.4289;1.6544,-.0334,2.8192;-1.6123,.9585,-1.2679;-1.7386,1.1972,-.3449;1.5919,-.8705,-.4205;1.5592,-.116,-1.0454;1.0493,1.3625,-1.933;.0829,1.3355,-1.7867; 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 299.3455316122 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 3.040e-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 0.017 sec Total time needed 0.022 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:-1.3852,-.1033,1.7555;-1.301,-.8179,1.0888;-2.0292,-.3951,2.4013;1.6785,-.4519,.4566;-1.5565,-.0081,-1.239;1.3544,2.1535,-1.4863;-.8549,-1.6623,-.366;-.9604,-2.5849,-.6019;1.3215,.4233,2.0458;.3519,.3292,2.0797;.129,-1.4431,-.4289;1.6544,-.0334,2.8192;-1.6123,.9585,-1.2679;-1.7386,1.1972,-.3449;1.5919,-.8705,-.4205;1.5592,-.116,-1.0454;1.0493,1.3625,-1.933;.0829,1.3355,-1.7867; -457.67822076 299.34553161 -757.02375238 -1227.14692874 470.12317636 -912.63770415 454.95948339 2.00597578 30.000034847896 30.000034847896 60.000069695793 -30.067829851906 -2.676705045836 -32.744534897742 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 -530.5363 -530.3270 -530.1041 -530.0788 -529.7811 -529.5642 -30.7079 -30.2836 -30.1091 -30.0751 -29.7696 -29.2967 -16.8563 -16.2569 -16.0371 -15.8709 -15.6555 -15.4072 -13.3111 -12.6520 -12.3064 -12.0517 -11.8382 -11.2386 -10.3868 -10.2444 -9.9263 -9.8935 -9.5949 -9.3895 2.5944 3.9195 4.0336 4.3044 5.1883 6.5368 7.1525 7.6912 8.5112 8.6320 9.5190 9.9370 22.1954 22.8126 23.3553 23.9221 24.1888 24.6388 24.8114 25.1640 25.6053 25.7936 26.5411 26.9830 27.3615 27.6616 28.2185 29.1480 29.4200 30.2663 30.8833 31.1212 31.6117 31.8363 32.2287 33.3480 33.5140 34.5510 35.2513 35.8118 38.3035 38.7446 46.0131 47.1361 48.2332 48.2960 48.4565 48.5105 48.6563 48.7114 48.8272 48.8495 48.9696 49.0142 49.1613 49.2120 49.4558 49.5157 49.7801 50.9049 52.2088 53.3316 53.6334 54.0774 54.2031 55.1311 65.8102 67.8587 68.5905 69.3331 70.1814 70.4442 72.9986 73.1810 74.1702 74.2994 75.1631 76.7119 686.5411 688.8387 692.6087 693.1149 693.6235 696.7069 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 -0.879176 0.453999 0.423919 0.441254 0.444042 0.415830 -0.899367 0.428420 -0.861652 0.448397 0.464967 0.415260 -0.854710 0.426762 -0.905852 0.452426 -0.861761 0.447243 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 8.8792 0.5460 0.5761 0.5587 0.5560 0.5842 8.8994 0.5716 8.8617 0.5516 0.5350 0.5847 8.8547 0.5732 8.9059 0.5476 8.8618 0.5528 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 -0.8792 0.4540 0.4239 0.4413 0.4440 0.4158 -0.8994 0.4284 -0.8617 0.4484 0.4650 0.4153 -0.8547 0.4268 -0.9059 0.4524 -0.8618 0.4472 1.6457 0.8155 0.8027 0.8274 0.8149 0.8074 1.6513 0.7998 1.6567 0.8187 0.8100 0.8078 1.6790 0.8118 1.6517 0.8191 1.6615 0.8223 1.6457 0.8155 0.8027 0.8274 0.8149 0.8074 1.6513 0.7998 1.6567 0.8187 0.8100 0.8078 1.6790 0.8118 1.6517 0.8191 1.6615 0.8223 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6623 0.8007 0.1240 0.1465 0.1294 0.6976 0.7265 0.8073 0.7948 0.5840 0.6931 0.8082 0.2233 0.7822 0.1377 0.6791 0.1412 0.6838 0 1 0 2 0 9 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 12 13 12 17 14 15 15 16 16 17 -0.005957488 -457.636068309722 -0.82905 0.04864 -0.78041 -0.87502 0.13580 -0.73922 1.90165 -0.25997 1.64168 1.96229 4.98775 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:-1.3852,-.1033,1.7555;-1.301,-.8179,1.0888;-2.0292,-.3951,2.4013;1.6785,-.4519,.4566;-1.5565,-.0081,-1.239;1.3544,2.1535,-1.4863;-.8549,-1.6623,-.366;-.9604,-2.5849,-.6019;1.3215,.4233,2.0458;.3519,.3292,2.0797;.129,-1.4431,-.4289;1.6544,-.0334,2.8192;-1.6123,.9585,-1.2679;-1.7386,1.1972,-.3449;1.5919,-.8705,-.4205;1.5592,-.116,-1.0454;1.0493,1.3625,-1.933;.0829,1.3355,-1.7867; 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 299.3455316122 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 3.040e-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 0.011 sec Total time needed 0.015 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:-1.3852,-.1033,1.7555;-1.301,-.8179,1.0888;-2.0292,-.3951,2.4013;1.6785,-.4519,.4566;-1.5565,-.0081,-1.239;1.3544,2.1535,-1.4863;-.8549,-1.6623,-.366;-.9604,-2.5849,-.6019;1.3215,.4233,2.0458;.3519,.3292,2.0797;.129,-1.4431,-.4289;1.6544,-.0334,2.8192;-1.6123,.9585,-1.2679;-1.7386,1.1972,-.3449;1.5919,-.8705,-.4205;1.5592,-.116,-1.0454;1.0493,1.3625,-1.933;.0829,1.3355,-1.7867; 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