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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0603,.0584,-1.3792;-.2948,1.5697,1.3699;.1158,.1631,-2.3299;-.5944,1.4449,-.8283;.442,-1.6924,-1.1399;1.3907,.1371,-.4664;-1.7924,-.8583,.443;-1.2772,-.598,-.3487;.0692,.9525,2.0226;.8512,.6005,1.5573;-1.2879,-.4354,1.1521;2.0378,-.9673,.3419;.5586,-2.5897,-.7547;-.1628,-2.5989,-.1193;-1.1087,2.1876,-.3883;-1.9259,1.7412,-.1541;2.0778,-.0106,.2509; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.7284759779 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 3.239e-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 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0603,.0584,-1.3792;-.2948,1.5697,1.3699;.1158,.1631,-2.3299;-.5944,1.4449,-.8283;.442,-1.6924,-1.1399;1.3907,.1371,-.4664;-1.7924,-.8583,.443;-1.2772,-.598,-.3487;.0692,.9525,2.0226;.8512,.6005,1.5573;-1.2879,-.4354,1.1521;2.0378,-.9673,.3419;.5586,-2.5897,-.7547;-.1628,-2.5989,-.1193;-1.1087,2.1876,-.3883;-1.9259,1.7412,-.1541;2.0778,-.0106,.2509; -457.11891075 294.72847598 -751.84738673 -1228.22720628 476.37981955 -911.59337160 454.47446084 2.00581870 30.000011565514 30.000011565514 60.000023131029 -30.009267302163 -2.677438314044 -32.686705616207 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3259 -525.2581 -525.2321 -525.2041 -525.1492 -524.2217 -25.5718 -25.3076 -25.1942 -25.0728 -24.9484 -23.0233 -11.1563 -11.0218 -10.9610 -10.8836 -10.7630 -8.7593 -7.9904 -7.7703 -7.5451 -7.3055 -6.8180 -5.3455 -5.2196 -5.1868 -5.0973 -5.0348 -4.1503 -4.0547 7.1570 8.6307 8.9730 9.5853 10.2231 11.3274 12.2451 12.7801 13.1865 13.6294 14.3763 26.5104 27.2573 27.7040 28.0561 28.9650 29.2253 30.0956 30.6080 30.6273 30.7854 31.2592 31.4122 31.6051 32.0974 32.8478 33.0683 34.3553 35.5386 35.7480 36.7675 37.4556 37.9864 38.4226 38.7587 39.8872 40.8892 42.1192 43.2400 43.9244 50.9439 52.0256 52.4323 52.8317 53.0119 53.3936 53.6104 53.6370 53.7122 53.7927 53.9852 54.2750 54.3783 54.4649 54.5944 54.7273 54.9394 55.0347 55.7119 56.1596 57.7134 59.1188 59.6435 60.2311 62.0428 71.9404 72.3439 72.6553 73.1454 73.6381 76.0905 78.1454 78.4338 79.1147 80.5730 80.9421 690.7399 694.8393 696.6560 697.6711 698.5083 701.6286 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934889 0.410764 0.358502 0.432661 0.417866 0.437363 -0.926137 0.419419 -0.913410 0.423914 0.403615 0.396975 -0.909249 0.397735 -0.899472 0.388372 -0.904031 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9349 0.5892 0.6415 0.5673 0.5821 0.5626 8.9261 0.5806 8.9134 0.5761 0.5964 0.6030 8.9092 0.6023 8.8995 0.6116 8.9040 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 -0.9349 0.4108 0.3585 0.4327 0.4179 0.4374 -0.9261 0.4194 -0.9134 0.4239 0.4036 0.3970 -0.9092 0.3977 -0.8995 0.3884 -0.9040 1.6362 0.8527 0.8452 0.8498 0.8632 0.8432 1.5618 0.8611 1.5930 0.8483 0.8570 0.8403 1.5643 0.8412 1.5951 0.8387 1.6072 1.6362 0.8527 0.8452 0.8498 0.8632 0.8432 1.5618 0.8611 1.5930 0.8483 0.8570 0.8403 1.5643 0.8412 1.5951 0.8387 1.6072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8300 0.2176 0.1676 0.2117 0.1500 0.7393 0.1157 0.6241 0.6837 0.6244 0.6928 0.7579 0.7109 0.1020 0.1411 0.7977 0.8006 0.8148 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 8 10 9 16 11 16 12 13 14 15 -0.006344542 -457.074666609272 -0.38469 0.12602 -0.25867 -0.13318 0.06093 -0.07225 -1.11021 0.58984 -0.52036 0.58558 1.48843 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0613,.0587,-1.3777;-.2896,1.5768,1.3722;.1159,.1624,-2.3287;-.6027,1.4446,-.8389;.4437,-1.6917,-1.1384;1.3954,.1326,-.4714;-1.7897,-.8607,.4441;-1.2809,-.5912,-.3489;.0592,.941,2.0163;.8556,.6069,1.5615;-1.2862,-.4368,1.1534;2.0416,-.9678,.3423;.5566,-2.5908,-.7564;-.1623,-2.598,-.1179;-1.1048,2.1843,-.3796;-1.929,1.7444,-.1567;2.0752,-.0105,.2537; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9794080630 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 3.260e-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 0.007 sec Total time needed 0.013 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0613,.0587,-1.3777;-.2896,1.5768,1.3722;.1159,.1624,-2.3287;-.6027,1.4446,-.8389;.4437,-1.6917,-1.1384;1.3954,.1326,-.4714;-1.7897,-.8607,.4441;-1.2809,-.5912,-.3489;.0592,.941,2.0163;.8556,.6069,1.5615;-1.2862,-.4368,1.1534;2.0416,-.9678,.3423;.5566,-2.5908,-.7564;-.1623,-2.598,-.1179;-1.1048,2.1843,-.3796;-1.929,1.7444,-.1567;2.0752,-.0105,.2537; -457.11901936 294.97940806 -752.09842742 -1228.78065028 476.68222286 -911.59114575 454.47212640 2.00582410 30.000012941688 30.000012941688 60.000025883376 -30.009283156537 -2.677609077038 -32.686892233575 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3179 -525.2285 -525.2057 -525.1882 -525.0929 -524.2118 -25.5488 -25.2829 -25.1722 -25.0349 -24.9141 -23.0113 -11.1337 -10.9967 -10.9326 -10.8499 -10.7372 -8.7347 -7.9774 -7.7564 -7.5260 -7.2804 -6.7924 -5.3415 -5.1958 -5.1680 -5.0495 -4.9936 -4.1315 -4.0488 7.1920 8.6444 8.9872 9.6110 10.2571 11.3656 12.2616 12.7961 13.2095 13.6672 14.3474 26.5342 27.2661 27.7194 28.0909 28.9128 29.2163 30.1044 30.6042 30.6492 30.8068 31.2626 31.4227 31.6279 32.1367 32.9339 33.1021 34.3909 35.5803 35.7947 36.7966 37.5156 38.0062 38.4712 38.7235 39.8744 40.9306 42.1448 43.1703 43.7539 50.9621 52.0448 52.4734 52.8592 53.0294 53.4227 53.6245 53.6473 53.7336 53.8109 53.9931 54.2822 54.3545 54.4885 54.6193 54.7828 54.9771 55.0880 55.7570 56.1668 57.7414 59.1517 59.6824 60.2051 62.0378 71.9459 72.3549 72.7335 73.1756 73.5932 76.1324 78.1625 78.4444 79.1529 80.4941 80.9241 690.7604 694.8419 696.7462 697.6613 698.4464 701.6605 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934211 0.412006 0.357602 0.432444 0.417839 0.437446 -0.927671 0.419069 -0.913904 0.424525 0.405221 0.396857 -0.909987 0.398040 -0.899260 0.388245 -0.904261 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9342 0.5880 0.6424 0.5676 0.5822 0.5626 8.9277 0.5809 8.9139 0.5755 0.5948 0.6031 8.9100 0.6020 8.8993 0.6118 8.9043 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 -0.9342 0.4120 0.3576 0.4324 0.4178 0.4374 -0.9277 0.4191 -0.9139 0.4245 0.4052 0.3969 -0.9100 0.3980 -0.8993 0.3882 -0.9043 1.6364 0.8513 0.8456 0.8499 0.8632 0.8431 1.5609 0.8611 1.5941 0.8474 0.8560 0.8403 1.5635 0.8412 1.5952 0.8386 1.6065 1.6364 0.8513 0.8456 0.8499 0.8632 0.8431 1.5609 0.8611 1.5941 0.8474 0.8560 0.8403 1.5635 0.8412 1.5952 0.8386 1.6065 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8305 0.2183 0.1672 0.2120 0.1492 0.7387 0.1153 0.6238 0.6841 0.6243 0.6938 0.7558 0.7110 0.1034 0.1402 0.7980 0.8001 0.8152 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 8 10 9 16 11 16 12 13 14 15 -0.006344158 -457.074588383326 -0.36772 0.12329 -0.24443 -0.09081 0.05928 -0.03153 -1.12502 0.60107 -0.52395 0.57901 1.47174 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0607,.0586,-1.3787;-.2918,1.5735,1.37;.1159,.1629,-2.3295;-.5975,1.4445,-.8323;.4427,-1.6919,-1.1392;1.3931,.1348,-.4691;-1.791,-.8598,.4438;-1.2799,-.5938,-.3488;.0641,.9477,2.0196;.8524,.6024,1.5599;-1.2863,-.4373,1.1531;2.0401,-.9672,.3421;.5571,-2.5903,-.756;-.1623,-2.598,-.1181;-1.1069,2.186,-.3844;-1.9275,1.7426,-.1559;2.0764,-.0102,.2523; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8411131494 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 3.247e-02 Time for diagonalization 0.003 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 0.009 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0607,.0586,-1.3787;-.2918,1.5735,1.37;.1159,.1629,-2.3295;-.5975,1.4445,-.8323;.4427,-1.6919,-1.1392;1.3931,.1348,-.4691;-1.791,-.8598,.4438;-1.2799,-.5938,-.3488;.0641,.9477,2.0196;.8524,.6024,1.5599;-1.2863,-.4373,1.1531;2.0401,-.9672,.3421;.5571,-2.5903,-.756;-.1623,-2.598,-.1181;-1.1069,2.186,-.3844;-1.9275,1.7426,-.1559;2.0764,-.0102,.2523; -457.11898240 294.84111315 -751.96009554 -1228.47674907 476.51665353 -911.59261542 454.47363302 2.00582069 30.000012458845 30.000012458845 60.000024917690 -30.009274151932 -2.677512724900 -32.686786876831 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3239 -525.2433 -525.2221 -525.1995 -525.1253 -524.2153 -25.5615 -25.2951 -25.1846 -25.0558 -24.9338 -23.0167 -11.1462 -11.0097 -10.9498 -10.8693 -10.7516 -8.7479 -7.9849 -7.7640 -7.5357 -7.2937 -6.8072 -5.3444 -5.2073 -5.1789 -5.0763 -5.0175 -4.1410 -4.0517 7.1725 8.6361 8.9794 9.5966 10.2367 11.3433 12.2531 12.7879 13.1938 13.6479 14.3646 26.5204 27.2607 27.7089 28.0728 28.9405 29.2226 30.0978 30.6057 30.6350 30.7946 31.2612 31.4167 31.6123 32.1146 32.8826 33.0861 34.3715 35.5574 35.7702 36.7802 37.4807 37.9923 38.4463 38.7427 39.8775 40.9088 42.1324 43.2184 43.8398 50.9502 52.0347 52.4510 52.8440 53.0206 53.4067 53.6184 53.6401 53.7209 53.8007 53.9874 54.2776 54.3664 54.4766 54.6053 54.7508 54.9541 55.0583 55.7327 56.1635 57.7232 59.1378 59.6617 60.2172 62.0418 71.9456 72.3453 72.6843 73.1558 73.6167 76.1063 78.1560 78.4360 79.1266 80.5407 80.9411 690.7472 694.8403 696.6969 697.6674 698.4791 701.6434 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934502 0.411423 0.358066 0.432614 0.417855 0.437406 -0.926794 0.419257 -0.913734 0.424195 0.404374 0.396875 -0.909671 0.397854 -0.899443 0.388343 -0.904118 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9345 0.5886 0.6419 0.5674 0.5821 0.5626 8.9268 0.5807 8.9137 0.5758 0.5956 0.6031 8.9097 0.6021 8.8994 0.6117 8.9041 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 -0.9345 0.4114 0.3581 0.4326 0.4179 0.4374 -0.9268 0.4193 -0.9137 0.4242 0.4044 0.3969 -0.9097 0.3979 -0.8994 0.3883 -0.9041 1.6364 0.8520 0.8454 0.8498 0.8632 0.8432 1.5615 0.8611 1.5934 0.8479 0.8565 0.8403 1.5638 0.8412 1.5951 0.8386 1.6068 1.6364 0.8520 0.8454 0.8498 0.8632 0.8432 1.5615 0.8611 1.5934 0.8479 0.8565 0.8403 1.5638 0.8412 1.5951 0.8386 1.6068 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8303 0.2180 0.1674 0.2119 0.1495 0.7388 0.1156 0.6238 0.6839 0.6243 0.6934 0.7569 0.7110 0.1027 0.1406 0.7979 0.8004 0.8150 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 8 10 9 16 11 16 12 13 14 15 -0.006344458 -457.074655870296 -0.37401 0.12380 -0.25021 -0.11446 0.06067 -0.05379 -1.11598 0.59472 -0.52126 0.58070 1.47601 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0609,.0588,-1.3793;-.2964,1.5689,1.3697;.1167,.1634,-2.33;-.5953,1.4441,-.8306;.4393,-1.6928,-1.1414;1.3898,.1387,-.4645;-1.7925,-.8584,.444;-1.2763,-.6007,-.3479;.0682,.9511,2.022;.8518,.602,1.557;-1.288,-.4348,1.1528;2.0381,-.9675,.3408;.5597,-2.5882,-.7531;-.1636,-2.5992,-.1197;-1.1064,2.1869,-.3866;-1.9256,1.7428,-.1546;2.079,-.0108,.2504; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.7642068938 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 3.236e-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 -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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0609,.0588,-1.3793;-.2964,1.5689,1.3697;.1167,.1634,-2.33;-.5953,1.4441,-.8306;.4393,-1.6928,-1.1414;1.3898,.1387,-.4645;-1.7925,-.8584,.444;-1.2763,-.6007,-.3479;.0682,.9511,2.022;.8518,.602,1.557;-1.288,-.4348,1.1528;2.0381,-.9675,.3408;.5597,-2.5882,-.7531;-.1636,-2.5992,-.1197;-1.1064,2.1869,-.3866;-1.9256,1.7428,-.1546;2.079,-.0108,.2504; -457.11893710 294.76420689 -751.88314399 -1228.30459478 476.42145078 -911.59054994 454.47161284 2.00582506 30.000011833404 30.000011833404 60.000023666807 -30.008993655859 -2.677448683751 -32.686442339610 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3226 -525.2597 -525.2253 -525.1926 -525.1465 -524.2250 -25.5673 -25.3068 -25.1870 -25.0689 -24.9416 -23.0237 -11.1542 -11.0202 -10.9532 -10.8792 -10.7595 -8.7565 -7.9845 -7.7676 -7.5458 -7.3037 -6.8141 -5.3429 -5.2198 -5.1809 -5.0944 -5.0273 -4.1515 -4.0537 7.1605 8.6332 8.9734 9.5867 10.2280 11.3349 12.2420 12.7825 13.1868 13.6275 14.3834 26.5162 27.2591 27.7113 28.0596 28.9676 29.2262 30.0924 30.6067 30.6280 30.7857 31.2588 31.4092 31.6135 32.1036 32.8650 33.0731 34.3595 35.5381 35.7562 36.7596 37.4684 37.9997 38.4231 38.7462 39.8982 40.8824 42.1089 43.2314 43.9247 50.9445 52.0293 52.4375 52.8366 53.0133 53.3962 53.6126 53.6382 53.7160 53.7986 53.9932 54.2779 54.3815 54.4675 54.5964 54.7310 54.9435 55.0406 55.7161 56.1579 57.7193 59.1118 59.6515 60.2401 62.0325 71.9370 72.3507 72.6542 73.1517 73.6402 76.0955 78.1372 78.4275 79.1046 80.5926 80.9415 690.7415 694.8372 696.6609 697.6686 698.5238 701.6371 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934971 0.410882 0.358438 0.432683 0.417927 0.437423 -0.926245 0.419240 -0.913420 0.423808 0.403817 0.397071 -0.909101 0.397721 -0.899309 0.388275 -0.904238 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5891 0.6416 0.5673 0.5821 0.5626 8.9262 0.5808 8.9134 0.5762 0.5962 0.6029 8.9091 0.6023 8.8993 0.6117 8.9042 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 -0.9350 0.4109 0.3584 0.4327 0.4179 0.4374 -0.9262 0.4192 -0.9134 0.4238 0.4038 0.3971 -0.9091 0.3977 -0.8993 0.3883 -0.9042 1.6359 0.8526 0.8452 0.8497 0.8631 0.8431 1.5617 0.8612 1.5932 0.8484 0.8569 0.8403 1.5646 0.8412 1.5954 0.8387 1.6070 1.6359 0.8526 0.8452 0.8497 0.8631 0.8431 1.5617 0.8612 1.5932 0.8484 0.8569 0.8403 1.5646 0.8412 1.5954 0.8387 1.6070 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8300 0.2179 0.1676 0.2115 0.1496 0.7389 0.1161 0.6237 0.6837 0.6245 0.6933 0.7575 0.7111 0.1024 0.1411 0.7975 0.8006 0.8150 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 8 10 9 16 11 16 12 13 14 15 -0.006344884 -457.074657002722 -0.39438 0.12787 -0.26651 -0.13215 0.06016 -0.07199 -1.11778 0.59173 -0.52605 0.59409 1.51004 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0595,.0588,-1.3798;-.2952,1.5698,1.3677;.1155,.164,-2.3304;-.592,1.4439,-.826;.4452,-1.6909,-1.1376;1.3917,.1355,-.4687;-1.7912,-.8611,.4446;-1.2796,-.5966,-.348;.0668,.9522,2.0218;.8499,.5999,1.5585;-1.2877,-.436,1.1532;2.0397,-.9667,.3417;.5546,-2.5916,-.7584;-.1617,-2.5962,-.117;-1.1077,2.1876,-.3885;-1.9255,1.7416,-.1551;2.0767,-.0098,.251; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.7206368518 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 3.237e-02 Time for diagonalization 0.003 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 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0595,.0588,-1.3798;-.2952,1.5698,1.3677;.1155,.164,-2.3304;-.592,1.4439,-.826;.4452,-1.6909,-1.1376;1.3917,.1355,-.4687;-1.7912,-.8611,.4446;-1.2796,-.5966,-.348;.0668,.9522,2.0218;.8499,.5999,1.5585;-1.2877,-.436,1.1532;2.0397,-.9667,.3417;.5546,-2.5916,-.7584;-.1617,-2.5962,-.117;-1.1077,2.1876,-.3885;-1.9255,1.7416,-.1551;2.0767,-.0098,.251; -457.11890468 294.72063685 -751.83954153 -1228.20936988 476.36982835 -911.59108349 454.47217882 2.00582374 30.000016346438 30.000016346438 60.000032692876 -30.008995585724 -2.677424038210 -32.686419623934 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3267 -525.2465 -525.2372 -525.2169 -525.1497 -524.2224 -25.5731 -25.3010 -25.1970 -25.0739 -24.9507 -23.0233 -11.1575 -11.0180 -10.9633 -10.8874 -10.7612 -8.7614 -7.9956 -7.7708 -7.5416 -7.3038 -6.8228 -5.3462 -5.2130 -5.1921 -5.0981 -5.0394 -4.1491 -4.0571 7.1539 8.6228 8.9730 9.5874 10.2172 11.3292 12.2487 12.7725 13.1804 13.6363 14.3715 26.5037 27.2538 27.6998 28.0598 28.9567 29.2254 30.0943 30.6053 30.6267 30.7880 31.2604 31.4184 31.5932 32.0953 32.8458 33.0734 34.3492 35.5374 35.7472 36.7626 37.4537 37.9711 38.4307 38.7549 39.8699 40.8971 42.1330 43.2504 43.9023 50.9346 52.0262 52.4298 52.8286 53.0157 53.3945 53.6090 53.6358 53.7097 53.7889 53.9785 54.2730 54.3705 54.4664 54.5954 54.7309 54.9392 55.0349 55.7140 56.1624 57.7050 59.1420 59.6434 60.2217 62.0544 71.9336 72.3295 72.6610 73.1400 73.6399 76.0780 78.1360 78.4350 79.1129 80.5516 80.9634 690.7315 694.8489 696.6723 697.6761 698.4904 701.6264 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934872 0.410821 0.358586 0.432743 0.417755 0.437310 -0.926035 0.419486 -0.913385 0.423963 0.403667 0.396715 -0.909619 0.397754 -0.899418 0.388262 -0.903733 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9349 0.5892 0.6414 0.5673 0.5822 0.5627 8.9260 0.5805 8.9134 0.5760 0.5963 0.6033 8.9096 0.6022 8.8994 0.6117 8.9037 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 -0.9349 0.4108 0.3586 0.4327 0.4178 0.4373 -0.9260 0.4195 -0.9134 0.4240 0.4037 0.3967 -0.9096 0.3978 -0.8994 0.3883 -0.9037 1.6363 0.8527 0.8452 0.8497 0.8634 0.8433 1.5620 0.8609 1.5932 0.8481 0.8570 0.8403 1.5637 0.8413 1.5952 0.8387 1.6072 1.6363 0.8527 0.8452 0.8497 0.8634 0.8433 1.5620 0.8609 1.5932 0.8481 0.8570 0.8403 1.5637 0.8413 1.5952 0.8387 1.6072 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8300 0.2180 0.1674 0.2119 0.1495 0.7389 0.1162 0.6234 0.6839 0.6242 0.6932 0.7577 0.7111 0.1023 0.1407 0.7981 0.8004 0.8150 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 8 10 9 16 11 16 12 13 14 15 -0.006344913 -457.074655763976 -0.37027 0.12265 -0.24763 -0.12422 0.06106 -0.06316 -1.10167 0.58891 -0.51275 0.57291 1.45622 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0606,.0591,-1.3789;-.292,1.5729,1.368;.1161,.1635,-2.3297;-.5955,1.4439,-.8303;.4401,-1.6924,-1.1411;1.3934,.135,-.4696;-1.7915,-.8596,.4448;-1.2807,-.5944,-.3481;.0644,.9504,2.0204;.8496,.5992,1.5599;-1.2848,-.439,1.1539;2.0405,-.9665,.3422;.5587,-2.5887,-.7542;-.1628,-2.5984,-.1187;-1.1064,2.1861,-.385;-1.9271,1.7427,-.1567;2.0765,-.0095,.252; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8312590115 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 3.242e-02 Time for diagonalization 0.003 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 0.009 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0606,.0591,-1.3789;-.292,1.5729,1.368;.1161,.1635,-2.3297;-.5955,1.4439,-.8303;.4401,-1.6924,-1.1411;1.3934,.135,-.4696;-1.7915,-.8596,.4448;-1.2807,-.5944,-.3481;.0644,.9504,2.0204;.8496,.5992,1.5599;-1.2848,-.439,1.1539;2.0405,-.9665,.3422;.5587,-2.5887,-.7542;-.1628,-2.5984,-.1187;-1.1064,2.1861,-.385;-1.9271,1.7427,-.1567;2.0765,-.0095,.252; -457.11896784 294.83125901 -751.95022685 -1228.45284060 476.50261375 -911.59220732 454.47323948 2.00582153 30.000012245792 30.000012245792 60.000024491584 -30.009238885660 -2.677500016477 -32.686738902137 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3191 -525.2481 -525.2170 -525.1956 -525.1339 -524.2192 -25.5615 -25.2981 -25.1830 -25.0597 -24.9350 -23.0193 -11.1454 -11.0129 -10.9491 -10.8725 -10.7535 -8.7492 -7.9829 -7.7650 -7.5366 -7.2959 -6.8096 -5.3415 -5.2116 -5.1750 -5.0824 -5.0188 -4.1445 -4.0523 7.1701 8.6382 8.9780 9.5933 10.2341 11.3417 12.2472 12.7930 13.1855 13.6427 14.3732 26.5208 27.2591 27.7077 28.0696 28.9460 29.2278 30.0953 30.6030 30.6322 30.7928 31.2653 31.4124 31.6112 32.1135 32.8704 33.0925 34.3744 35.5524 35.7738 36.7737 37.4743 37.9907 38.4374 38.7475 39.8713 40.9008 42.1244 43.2370 43.8772 50.9475 52.0347 52.4491 52.8458 53.0190 53.4017 53.6173 53.6416 53.7209 53.8030 53.9869 54.2750 54.3775 54.4750 54.6034 54.7404 54.9534 55.0531 55.7311 56.1607 57.7193 59.1250 59.6627 60.2249 62.0314 71.9424 72.3488 72.6612 73.1585 73.6278 76.1046 78.1633 78.4265 79.1044 80.5468 80.9615 690.7463 694.8366 696.6839 697.6718 698.4955 701.6377 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934687 0.411414 0.358124 0.432708 0.417843 0.437374 -0.926479 0.419190 -0.913755 0.423968 0.404228 0.396911 -0.909433 0.397782 -0.899411 0.388319 -0.904097 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9347 0.5886 0.6419 0.5673 0.5822 0.5626 8.9265 0.5808 8.9138 0.5760 0.5958 0.6031 8.9094 0.6022 8.8994 0.6117 8.9041 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 -0.9347 0.4114 0.3581 0.4327 0.4178 0.4374 -0.9265 0.4192 -0.9138 0.4240 0.4042 0.3969 -0.9094 0.3978 -0.8994 0.3883 -0.9041 1.6362 0.8522 0.8454 0.8497 0.8632 0.8432 1.5617 0.8611 1.5932 0.8481 0.8566 0.8403 1.5641 0.8412 1.5953 0.8386 1.6069 1.6362 0.8522 0.8454 0.8497 0.8632 0.8432 1.5617 0.8611 1.5932 0.8481 0.8566 0.8403 1.5641 0.8412 1.5953 0.8386 1.6069 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8302 0.2181 0.1674 0.2118 0.1493 0.7386 0.1160 0.6235 0.6840 0.6245 0.6936 0.7571 0.7112 0.1026 0.1407 0.7978 0.8004 0.8151 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 8 10 9 16 11 16 12 13 14 15 -0.006344895 -457.074659441898 -0.37870 0.12418 -0.25452 -0.12857 0.06188 -0.06670 -1.12180 0.59487 -0.52693 0.58897 1.49705 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0606,.0591,-1.3789;-.292,1.5729,1.368;.1161,.1635,-2.3297;-.5955,1.4439,-.8303;.4401,-1.6924,-1.1411;1.3934,.135,-.4696;-1.7915,-.8596,.4448;-1.2807,-.5944,-.3481;.0644,.9504,2.0204;.8496,.5992,1.5599;-1.2848,-.439,1.1539;2.0405,-.9665,.3422;.5587,-2.5887,-.7542;-.1628,-2.5984,-.1187;-1.1064,2.1861,-.385;-1.9271,1.7427,-.1567;2.0765,-.0095,.252; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8312590115 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 3.242e-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 -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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0606,.0591,-1.3789;-.292,1.5729,1.368;.1161,.1635,-2.3297;-.5955,1.4439,-.8303;.4401,-1.6924,-1.1411;1.3934,.135,-.4696;-1.7915,-.8596,.4448;-1.2807,-.5944,-.3481;.0644,.9504,2.0204;.8496,.5992,1.5599;-1.2848,-.439,1.1539;2.0405,-.9665,.3422;.5587,-2.5887,-.7542;-.1628,-2.5984,-.1187;-1.1064,2.1861,-.385;-1.9271,1.7427,-.1567;2.0765,-.0095,.252; 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