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 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.208,-.6644,-.3601;-2.2121,-.6082,-1.3234;-2.3245,.2435,-.0482;2.2684,.4871,-.0702;.0327,.7961,3.2977;1.316,-4.3509,1.2512;-1.4458,2.032,.5015;-1.898,2.8437,.7433;1.6978,-.0047,-.7496;1.1002,-.6371,-.2086;-.9035,1.764,1.2701;1.0617,.6995,-1.2175;.2404,.8747,2.3627;.1674,-.0255,1.976;2.8278,1.1906,1.2037;2.0901,1.3056,1.8238;.4652,-3.9072,1.2067;-.1724,-4.4938,1.6174;.0888,-1.2959,.7314;-.8115,-1.1884,.3169;.2276,-2.2502,.9321;-1.729,.1149,-3.2592;-1.3522,-.5251,-3.8701;-2.4362,.5495,-3.744;.1237,1.637,-1.7212;-.4514,1.9406,-.9882;-.4643,1.2339,-2.3825;3.3221,2.0124,1.1715; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.8537168564 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 2.524e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.062 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.208,-.6644,-.3601;-2.2121,-.6082,-1.3234;-2.3245,.2435,-.0482;2.2684,.4871,-.0702;.0327,.7961,3.2977;1.316,-4.3509,1.2512;-1.4458,2.032,.5015;-1.898,2.8437,.7433;1.6978,-.0047,-.7496;1.1002,-.6371,-.2086;-.9035,1.764,1.2701;1.0617,.6995,-1.2175;.2404,.8747,2.3627;.1674,-.0255,1.976;2.8278,1.1906,1.2037;2.0901,1.3056,1.8238;.4652,-3.9072,1.2067;-.1724,-4.4938,1.6174;.0888,-1.2959,.7314;-.8115,-1.1884,.3169;.2276,-2.2502,.9321;-1.729,.1149,-3.2592;-1.3522,-.5251,-3.8701;-2.4362,.5495,-3.744;.1237,1.637,-1.7212;-.4514,1.9406,-.9882;-.4643,1.2339,-2.3825;3.3221,2.0124,1.1715; -686.93153472 610.85371686 -1297.78525157 -2151.30278267 853.51753109 -1369.63791446 682.70637974 2.00618883 44.999982654245 44.999982654245 89.999965308489 -45.136289417652 -4.023622663836 -49.159912081488 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.7982 -19.4234 -17.3893 -17.2510 -16.5592 -16.4726 -16.0338 -15.7312 -15.5361 -15.3638 -14.8764 -14.4356 -14.1603 -13.9971 -13.9564 -13.8791 -13.8253 -13.7566 -13.4023 -1.1019 -0.4790 0.0492 0.4326 0.9690 1.6359 1.8950 2.1832 2.3905 2.8703 3.5301 3.8646 4.2378 4.6148 5.2508 5.4561 6.3233 6.4381 6.8005 17.1453 17.3252 17.8451 19.1049 19.6143 19.6785 20.1145 20.2763 20.3500 20.7154 20.9918 21.6992 21.9321 22.2437 22.5526 22.8028 22.9056 23.1016 23.2088 23.5906 23.9935 24.2906 24.5750 25.0680 25.4564 25.8766 26.3037 26.9600 27.3752 27.5278 27.7521 27.9887 28.2130 28.7683 29.1130 29.1278 29.5307 30.2131 30.9008 31.8586 32.3755 32.6025 33.7094 34.0146 34.1369 34.9755 42.4056 43.1148 43.2552 43.6086 44.2279 44.2903 44.3869 44.5028 44.6389 44.6754 44.7595 44.7709 44.8116 44.8470 44.9250 44.9623 45.0267 45.0378 45.1472 45.3015 45.4252 45.5972 46.0580 46.1511 46.6756 47.3302 47.9523 48.5538 49.1045 49.5594 49.9232 50.0050 50.3129 50.4310 50.9397 61.1401 61.9614 62.8612 63.0477 64.5495 65.1908 65.9625 67.9016 68.3449 68.5235 69.0150 69.2203 69.6645 70.0378 70.7599 71.0284 72.8879 73.9990 75.7732 682.8400 683.7946 685.3292 686.4348 688.1183 689.5261 690.9518 692.7947 694.5745 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.862287 0.445658 0.447337 0.499063 0.451934 0.454225 -0.877712 0.451645 -0.880715 0.492483 0.462667 0.496739 -0.876859 0.468716 -0.853805 0.460598 -0.833710 0.454009 -0.947109 0.477401 0.490577 -0.832115 0.458478 0.459048 -0.889459 0.464609 0.462548 0.456037 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8623 0.5543 0.5527 0.5009 0.5481 0.5458 8.8777 0.5484 8.8807 0.5075 0.5373 0.5033 8.8769 0.5313 8.8538 0.5394 8.8337 0.5460 8.9471 0.5226 0.5094 8.8321 0.5415 0.5410 8.8895 0.5354 0.5375 0.5440 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.2192 0.1315 0.2672 0.6585 0.1357 0.7035 0.7737 0.7755 0.1464 0.6088 0.6355 0.7721 0.7716 0.1039 0.6700 0.6965 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010447508 -686.864431048899 -1.29752 0.63730 -0.66022 -0.12787 -0.11463 -0.24250 0.59953 -0.38003 0.21951 0.73681 1.87282 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 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2099,-.6657,-.3591;-2.2141,-.6099,-1.3226;-2.3266,.2424,-.048;2.2693,.4853,-.0673;.0322,.7957,3.2985;1.3159,-4.3501,1.2505;-1.4471,2.0314,.5017;-1.8976,2.8447,.7416;1.6975,-.0036,-.7481;1.0986,-.6362,-.2093;-.8992,1.7682,1.2681;1.0637,.7026,-1.2149;.2381,.8748,2.3633;.1748,-.0269,1.9781;2.8278,1.1905,1.2043;2.0904,1.3054,1.8248;.4658,-3.9074,1.207;-.1711,-4.4941,1.6197;.0875,-1.2971,.731;-.8113,-1.191,.3127;.2271,-2.2512,.9323;-1.7302,.1159,-3.2602;-1.3532,-.5239,-3.871;-2.4365,.5514,-3.7458;.1236,1.6365,-1.7219;-.452,1.9406,-.9895;-.4637,1.2324,-2.3832;3.3215,2.0128,1.1704; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7521642557 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 2.522e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.172 sec Total time needed 0.179 sec 1 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 5 143.9946 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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64.5195 65.1800 65.9587 67.9035 68.3460 68.5092 69.0291 69.2212 69.6611 70.0297 70.7585 71.0337 72.9077 73.9938 75.7921 682.8462 683.7909 685.3302 686.4310 688.1099 689.5119 690.9458 692.7919 694.5726 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.862019 0.445440 0.447588 0.499175 0.452016 0.454192 -0.877673 0.451489 -0.880810 0.492288 0.462932 0.496892 -0.876929 0.468750 -0.853747 0.460425 -0.833655 0.454002 -0.947117 0.477410 0.490446 -0.832098 0.458388 0.459018 -0.889616 0.464389 0.462592 0.456232 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8620 0.5546 0.5524 0.5008 0.5480 0.5458 8.8777 0.5485 8.8808 0.5077 0.5371 0.5031 8.8769 0.5312 8.8537 0.5396 8.8337 0.5460 8.9471 0.5226 0.5096 8.8321 0.5416 0.5410 8.8896 0.5356 0.5374 0.5438 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8620 0.4454 0.4476 0.4992 0.4520 0.4542 -0.8777 0.4515 -0.8808 0.4923 0.4629 0.4969 -0.8769 0.4688 -0.8537 0.4604 -0.8337 0.4540 -0.9471 0.4774 0.4904 -0.8321 0.4584 0.4590 -0.8896 0.4644 0.4626 0.4562 1.6906 0.8096 0.8081 0.7783 0.7800 0.7765 1.6885 0.7804 1.7077 0.7841 0.8049 0.7751 1.6936 0.7971 1.7039 0.7998 1.7071 0.7766 1.6586 0.7972 0.7866 1.7302 0.7725 0.7720 1.6839 0.8068 0.8033 0.7766 1.6906 0.8096 0.8081 0.7783 0.7800 0.7765 1.6885 0.7804 1.7077 0.7841 0.8049 0.7751 1.6936 0.7971 1.7039 0.7998 1.7071 0.7766 1.6586 0.7972 0.7866 1.7302 0.7725 0.7720 1.6839 0.8068 0.8033 0.7766 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7394 0.7308 0.1846 0.5759 0.2020 0.7781 0.7753 0.7779 0.6712 0.1328 0.5615 0.5060 0.2195 0.1310 0.2669 0.6589 0.1353 0.7036 0.7735 0.7755 0.1464 0.6088 0.6356 0.7722 0.7716 0.1040 0.6701 0.6964 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010443078 -686.864424149436 -1.27703 0.63610 -0.64093 -0.12342 -0.11431 -0.23773 0.59416 -0.37690 0.21726 0.71729 1.82321 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 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.211,-.6677,-.3591;-2.2158,-.6109,-1.3225;-2.328,.24,-.0472;2.2681,.4879,-.0655;.0324,.7976,3.2984;1.3166,-4.3499,1.2498;-1.4446,2.0333,.5009;-1.896,2.846,.7417;1.6977,-.0023,-.7468;1.0994,-.6361,-.2094;-.9016,1.7657,1.2694;1.0635,.7015,-1.2155;.2412,.8742,2.3638;.1683,-.0266,1.9785;2.8286,1.1902,1.205;2.0922,1.3059,1.8264;.4668,-3.9081,1.2076;-.1692,-4.4945,1.6231;.0877,-1.2991,.7299;-.8126,-1.1921,.3148;.2269,-2.253,.9319;-1.7308,.1175,-3.2618;-1.3545,-.5224,-3.8727;-2.4367,.5538,-3.7474;.1244,1.6363,-1.7234;-.451,1.9413,-.9913;-.4634,1.2326,-2.3846;3.3227,2.0124,1.1695; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.6122538666 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 2.519e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.086 sec 1 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 5 143.9946 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65.1642 65.9529 67.9180 68.3491 68.5192 69.0377 69.2142 69.6512 70.0311 70.7649 71.0176 72.9167 74.0237 75.8115 682.8437 683.7920 685.3298 686.4297 688.1014 689.5086 690.9430 692.7937 694.5782 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.861689 0.445529 0.447270 0.499205 0.451932 0.454243 -0.877649 0.451479 -0.880894 0.492454 0.462525 0.496917 -0.876674 0.468517 -0.853560 0.460787 -0.833622 0.453964 -0.947230 0.477293 0.490455 -0.832094 0.458350 0.458954 -0.889657 0.464465 0.462542 0.456188 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8617 0.5545 0.5527 0.5008 0.5481 0.5458 8.8776 0.5485 8.8809 0.5075 0.5375 0.5031 8.8767 0.5315 8.8536 0.5392 8.8336 0.5460 8.9472 0.5227 0.5095 8.8321 0.5416 0.5410 8.8897 0.5355 0.5375 0.5438 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8617 0.4455 0.4473 0.4992 0.4519 0.4542 -0.8776 0.4515 -0.8809 0.4925 0.4625 0.4969 -0.8767 0.4685 -0.8536 0.4608 -0.8336 0.4540 -0.9472 0.4773 0.4905 -0.8321 0.4584 0.4590 -0.8897 0.4645 0.4625 0.4562 1.6907 0.8095 0.8082 0.7783 0.7801 0.7764 1.6881 0.7805 1.7075 0.7840 0.8054 0.7751 1.6938 0.7974 1.7043 0.7994 1.7071 0.7766 1.6583 0.7972 0.7866 1.7301 0.7725 0.7720 1.6838 0.8066 0.8034 0.7767 1.6907 0.8095 0.8082 0.7783 0.7801 0.7764 1.6881 0.7805 1.7075 0.7840 0.8054 0.7751 1.6938 0.7974 1.7043 0.7994 1.7071 0.7766 1.6583 0.7972 0.7866 1.7301 0.7725 0.7720 1.6838 0.8066 0.8034 0.7767 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7395 0.7314 0.1842 0.5752 0.2026 0.7782 0.7752 0.7779 0.6715 0.1325 0.5618 0.5062 0.2190 0.1311 0.2667 0.6592 0.1352 0.7034 0.7735 0.7756 0.1465 0.6092 0.6355 0.7722 0.7717 0.1040 0.6703 0.6964 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010436846 -686.864431790551 -1.29476 0.64107 -0.65369 -0.12112 -0.11432 -0.23544 0.59940 -0.37618 0.22322 0.72977 1.85494 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 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2124,-.669,-.3593;-2.2177,-.6121,-1.3226;-2.3298,.2385,-.0473;2.2673,.4901,-.0637;.0321,.7974,3.299;1.3179,-4.35,1.2489;-1.445,2.033,.5005;-1.8947,2.8468,.7405;1.6978,-.0016,-.7453;1.1003,-.6361,-.2082;-.8997,1.7672,1.2677;1.0631,.7001,-1.2158;.2406,.8743,2.3643;.1703,-.0267,1.9793;2.8294,1.1899,1.2058;2.0931,1.3056,1.8273;.4671,-3.9087,1.2087;-.1671,-4.495,1.6265;.0868,-1.3002,.7296;-.8134,-1.1932,.3147;.2264,-2.2542,.9314;-1.7318,.1189,-3.2629;-1.3558,-.5206,-3.8746;-2.4367,.5569,-3.7485;.1245,1.6361,-1.7245;-.4508,1.9413,-.9924;-.4636,1.2328,-2.3855;3.323,2.0122,1.1694; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.4877829305 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 2.521e-02 Time for diagonalization 0.006 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 0.024 sec 1 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 5 143.9946 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0.5620 0.5064 0.2190 0.1308 0.2667 0.6595 0.1350 0.7035 0.7734 0.7755 0.1465 0.6095 0.6356 0.7722 0.7717 0.1041 0.6705 0.6964 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010432225 -686.864436174808 -1.28745 0.64237 -0.64508 -0.11695 -0.11386 -0.23081 0.59669 -0.37376 0.22293 0.72049 1.83133 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 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2124,-.669,-.3593;-2.2177,-.6121,-1.3226;-2.3298,.2385,-.0473;2.2673,.4901,-.0637;.0321,.7974,3.299;1.3179,-4.35,1.2489;-1.445,2.033,.5005;-1.8947,2.8468,.7405;1.6978,-.0016,-.7453;1.1003,-.6361,-.2082;-.8997,1.7672,1.2677;1.0631,.7001,-1.2158;.2406,.8743,2.3643;.1703,-.0267,1.9793;2.8294,1.1899,1.2058;2.0931,1.3056,1.8273;.4671,-3.9087,1.2087;-.1671,-4.495,1.6265;.0868,-1.3002,.7296;-.8134,-1.1932,.3147;.2264,-2.2542,.9314;-1.7318,.1189,-3.2629;-1.3558,-.5206,-3.8746;-2.4367,.5569,-3.7485;.1245,1.6361,-1.7245;-.4508,1.9413,-.9924;-.4636,1.2328,-2.3855;3.323,2.0122,1.1694; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.4877829305 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 2.521e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec 1 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 5 143.9946 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