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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3104,.7745,2.0819;-.775,-.0234,1.733;-.9865,1.3162,2.4911;-1.1344,-1.5086,.1412;-.4443,-1.6969,-1.3692;.1414,-.9344,-1.5989;1.1711,.343,-1.9122;.8667,.8982,-2.6313;.1141,-2.4739,-1.4192;1.2219,.9343,-1.1209;-1.5588,-1.3349,1.0172;-2.4916,-1.2199,.8282;1.2232,1.9096,.2293;.63,1.5251,.9187;2.0915,1.9505,.633; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2218811633 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 3.099e-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 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3104,.7745,2.0819;-.775,-.0234,1.733;-.9865,1.3162,2.4911;-1.1344,-1.5086,.1412;-.4443,-1.6969,-1.3692;.1414,-.9344,-1.5989;1.1711,.343,-1.9122;.8667,.8982,-2.6313;.1141,-2.4739,-1.4192;1.2219,.9343,-1.1209;-1.5588,-1.3349,1.0172;-2.4916,-1.2199,.8282;1.2232,1.9096,.2293;.63,1.5251,.9187;2.0915,1.9505,.633; -381.39477719 207.22188116 -588.61665835 -938.43386106 349.81720271 -760.56583677 379.17105958 2.00586468 25.000017100262 25.000017100262 50.000034200524 -25.066034583469 -2.231441921820 -27.297476505289 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9131 -529.9078 -529.8695 -529.8559 -529.8525 -30.3412 -30.0249 -30.0168 -29.5032 -29.4604 -16.0567 -15.9259 -15.8923 -15.8484 -15.7810 -13.0348 -12.9538 -11.7645 -11.6540 -10.9245 -9.8811 -9.7869 -9.7384 -9.7288 -9.6184 3.2209 4.0534 4.1431 4.9309 4.9642 7.5495 8.8765 8.9311 10.3471 10.4074 22.6762 23.0818 23.5189 23.6385 24.3755 25.0988 25.6383 26.0341 26.1787 27.0270 27.4341 27.7513 27.8376 28.9013 29.1028 31.7554 31.9030 32.7323 33.1469 33.2809 33.3297 33.8340 34.1320 36.4453 36.5858 47.6512 47.8082 48.3838 48.5137 48.6637 48.7968 48.8768 48.9441 48.9842 48.9919 49.1736 49.1986 49.7446 49.7762 49.8712 52.5694 52.7329 53.6157 54.4078 54.4772 68.5634 69.3424 69.5604 69.6091 70.1381 74.8106 75.8999 76.0426 77.0829 77.2306 688.6377 688.7034 695.2291 695.3687 696.1508 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.879380 0.463989 0.415481 0.461876 -0.881624 0.461592 -0.880570 0.418300 0.419421 0.461561 -0.878014 0.414070 -0.879200 0.463076 0.419422 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8794 0.5360 0.5845 0.5381 8.8816 0.5384 8.8806 0.5817 0.5806 0.5384 8.8780 0.5859 8.8792 0.5369 0.5806 8.0000 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 1.0000 -0.8794 0.4640 0.4155 0.4619 -0.8816 0.4616 -0.8806 0.4183 0.4194 0.4616 -0.8780 0.4141 -0.8792 0.4631 0.4194 1.6476 0.8107 0.8075 0.8123 1.6480 0.8134 1.6488 0.8049 0.8039 0.8129 1.6485 0.8083 1.6522 0.8115 0.8039 1.6476 0.8107 0.8075 0.8123 1.6480 0.8134 1.6488 0.8049 0.8039 0.8129 1.6485 0.8083 1.6522 0.8115 0.8039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6442 0.8065 0.1665 0.1655 0.1694 0.6431 0.6424 0.8043 0.1707 0.8050 0.6411 0.1716 0.8083 0.6446 0.8043 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003966715 -381.362717709860 -0.40243 0.06936 -0.33307 0.39403 -0.03739 0.35664 -0.09918 0.01712 -0.08206 0.49484 1.25778 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3091,.7747,2.0846;-.7754,-.0221,1.7337;-.9843,1.3222,2.4862;-1.1337,-1.5069,.1392;-.4454,-1.6971,-1.3715;.1416,-.9351,-1.6001;1.171,.3421,-1.912;.8634,.8991,-2.6285;.1135,-2.474,-1.4197;1.2224,.9315,-1.1194;-1.5563,-1.3326,1.0158;-2.4895,-1.2244,.8285;1.2223,1.9106,.2306;.6284,1.5233,.9187;2.09,1.9481,.6357; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2318144414 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 3.101e-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 0.016 sec Total time needed 0.020 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3091,.7747,2.0846;-.7754,-.0221,1.7337;-.9843,1.3222,2.4862;-1.1337,-1.5069,.1392;-.4454,-1.6971,-1.3715;.1416,-.9351,-1.6001;1.171,.3421,-1.912;.8634,.8991,-2.6285;.1135,-2.474,-1.4197;1.2224,.9315,-1.1194;-1.5563,-1.3326,1.0158;-2.4895,-1.2244,.8285;1.2223,1.9106,.2306;.6284,1.5233,.9187;2.09,1.9481,.6357; -381.39479134 207.23181444 -588.62660578 -938.44837586 349.82177007 -760.56685557 379.17206423 2.00586205 25.000017306103 25.000017306103 50.000034612206 -25.066102214811 -2.231461763545 -27.297563978356 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9164 -529.9083 -529.8764 -529.8612 -529.8506 -30.3446 -30.0284 -30.0210 -29.5055 -29.4656 -16.0610 -15.9255 -15.8860 -15.8486 -15.7868 -13.0362 -12.9597 -11.7663 -11.6621 -10.9324 -9.8827 -9.7871 -9.7427 -9.7299 -9.6224 3.2205 4.0539 4.1429 4.9326 4.9652 7.5453 8.8707 8.9306 10.3405 10.4004 22.6763 23.0748 23.5128 23.6320 24.3746 25.1005 25.6395 26.0395 26.1784 27.0317 27.4264 27.7592 27.8399 28.9047 29.1182 31.7465 31.9000 32.7319 33.1337 33.2722 33.3261 33.8399 34.1307 36.4536 36.5932 47.6511 47.8098 48.3775 48.5067 48.6586 48.7958 48.8739 48.9371 48.9757 48.9872 49.1698 49.1952 49.7410 49.7750 49.8669 52.5593 52.7197 53.6103 54.4067 54.4685 68.5774 69.3502 69.5458 69.5888 70.1591 74.8109 75.8963 76.0380 77.0714 77.2090 688.6305 688.7039 695.2264 695.3780 696.1491 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.879228 0.464112 0.415576 0.461787 -0.881534 0.461532 -0.880281 0.418412 0.419389 0.461323 -0.878154 0.414248 -0.879185 0.462670 0.419335 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8792 0.5359 0.5844 0.5382 8.8815 0.5385 8.8803 0.5816 0.5806 0.5387 8.8782 0.5858 8.8792 0.5373 0.5807 8.0000 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 1.0000 -0.8792 0.4641 0.4156 0.4618 -0.8815 0.4615 -0.8803 0.4184 0.4194 0.4613 -0.8782 0.4142 -0.8792 0.4627 0.4193 1.6481 0.8105 0.8074 0.8124 1.6481 0.8134 1.6492 0.8048 0.8039 0.8132 1.6483 0.8081 1.6522 0.8119 0.8039 1.6481 0.8105 0.8074 0.8124 1.6481 0.8134 1.6492 0.8048 0.8039 0.8132 1.6483 0.8081 1.6522 0.8119 0.8039 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6440 0.8063 0.1672 0.1655 0.1696 0.6430 0.6423 0.8044 0.1709 0.8050 0.6415 0.1716 0.8081 0.6444 0.8045 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003968092 -381.362727225292 -0.40658 0.06794 -0.33865 0.38801 -0.03790 0.35011 -0.10034 0.01683 -0.08351 0.49420 1.25615 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3094,.7757,2.086;-.7756,-.0214,1.7349;-.9849,1.3281,2.4804;-1.1308,-1.5044,.1379;-.4469,-1.6977,-1.374;.1407,-.9359,-1.6022;1.17,.3409,-1.911;.8609,.8979,-2.627;.1124,-2.4745,-1.4215;1.2213,.9313,-1.1195;-1.5529,-1.3305,1.0149;-2.487,-1.2285,.8289;1.2217,1.9089,.233;.6296,1.5226,.9236;2.0897,1.9471,.6375; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2723413122 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 3.100e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3094,.7757,2.086;-.7756,-.0214,1.7349;-.9849,1.3281,2.4804;-1.1308,-1.5044,.1379;-.4469,-1.6977,-1.374;.1407,-.9359,-1.6022;1.17,.3409,-1.911;.8609,.8979,-2.627;.1124,-2.4745,-1.4215;1.2213,.9313,-1.1195;-1.5529,-1.3305,1.0149;-2.487,-1.2285,.8289;1.2217,1.9089,.233;.6296,1.5226,.9236;2.0897,1.9471,.6375; -381.39481095 207.27234131 -588.66715227 -938.53043910 349.86328684 -760.56744541 379.17263445 2.00586059 25.000017079188 25.000017079188 50.000034158376 -25.066136662803 -2.231501000302 -27.297637663105 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9158 -529.9017 -529.8805 -529.8620 -529.8529 -30.3452 -30.0297 -30.0203 -29.5025 -29.4670 -16.0615 -15.9206 -15.8795 -15.8496 -15.7883 -13.0370 -12.9618 -11.7659 -11.6658 -10.9337 -9.8820 -9.7844 -9.7451 -9.7279 -9.6223 3.2217 4.0536 4.1438 4.9331 4.9646 7.5490 8.8720 8.9357 10.3509 10.4022 22.6722 23.0727 23.5090 23.6291 24.3706 25.0992 25.6346 26.0475 26.1808 27.0332 27.4148 27.7660 27.8405 28.9115 29.1231 31.7347 31.9059 32.7292 33.1359 33.2756 33.3360 33.8427 34.1333 36.4522 36.5980 47.6564 47.8105 48.3766 48.5050 48.6576 48.7987 48.8729 48.9342 48.9781 48.9887 49.1700 49.1964 49.7418 49.7801 49.8670 52.5520 52.7145 53.6098 54.4071 54.4603 68.5887 69.3648 69.5560 69.5879 70.1536 74.8123 75.8985 76.0473 77.1075 77.2220 688.6383 688.7058 695.2313 695.3950 696.1576 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.879193 0.464418 0.415584 0.461807 -0.881438 0.461530 -0.880072 0.418379 0.419346 0.461359 -0.878373 0.414371 -0.879403 0.462564 0.419120 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8792 0.5356 0.5844 0.5382 8.8814 0.5385 8.8801 0.5816 0.5807 0.5386 8.8784 0.5856 8.8794 0.5374 0.5809 8.0000 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 1.0000 -0.8792 0.4644 0.4156 0.4618 -0.8814 0.4615 -0.8801 0.4184 0.4193 0.4614 -0.8784 0.4144 -0.8794 0.4626 0.4191 1.6483 0.8101 0.8074 0.8124 1.6483 0.8133 1.6495 0.8048 0.8040 0.8132 1.6480 0.8080 1.6517 0.8119 0.8040 1.6483 0.8101 0.8074 0.8124 1.6483 0.8133 1.6495 0.8048 0.8040 0.8132 1.6480 0.8080 1.6517 0.8119 0.8040 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6435 0.8063 0.1678 0.1656 0.1698 0.6428 0.6421 0.8044 0.1710 0.8050 0.6417 0.1714 0.8081 0.6440 0.8046 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003969037 -381.362733654505 -0.40682 0.06633 -0.34049 0.38925 -0.04000 0.34924 -0.10356 0.01670 -0.08686 0.49543 1.25928 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.31,.7778,2.0872;-.7751,-.0195,1.7354;-.987,1.3328,2.4757;-1.1288,-1.5032,.1364;-.448,-1.698,-1.3763;.14,-.9361,-1.6035;1.1693,.3404,-1.9109;.8587,.8992,-2.6248;.1113,-2.4748,-1.4235;1.2213,.9288,-1.1179;-1.5489,-1.329,1.0144;-2.4844,-1.2315,.8314;1.2218,1.9077,.2344;.6291,1.5199,.9239;2.0895,1.9451,.6399; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2980202310 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 3.099e-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 0.011 sec Total time needed 0.016 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.31,.7778,2.0872;-.7751,-.0195,1.7354;-.987,1.3328,2.4757;-1.1288,-1.5032,.1364;-.448,-1.698,-1.3763;.14,-.9361,-1.6035;1.1693,.3404,-1.9109;.8587,.8992,-2.6248;.1113,-2.4748,-1.4235;1.2213,.9288,-1.1179;-1.5489,-1.329,1.0144;-2.4844,-1.2315,.8314;1.2218,1.9077,.2344;.6291,1.5199,.9239;2.0895,1.9451,.6399; -381.39482747 207.29802023 -588.69284770 -938.58042863 349.88758093 -760.56654632 379.17171885 2.00586307 25.000017207371 25.000017207371 50.000034414742 -25.065990525293 -2.231516491050 -27.297507016343 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9182 -529.8984 -529.8826 -529.8633 -529.8574 -30.3461 -30.0317 -30.0193 -29.5008 -29.4678 -16.0629 -15.9208 -15.8764 -15.8507 -15.7910 -13.0378 -12.9632 -11.7657 -11.6676 -10.9360 -9.8832 -9.7834 -9.7464 -9.7271 -9.6242 3.2199 4.0516 4.1429 4.9331 4.9616 7.5470 8.8725 8.9402 10.3553 10.4008 22.6706 23.0727 23.5058 23.6268 24.3632 25.0970 25.6298 26.0488 26.1783 27.0322 27.4093 27.7656 27.8380 28.9130 29.1300 31.7330 31.9089 32.7264 33.1303 33.2772 33.3413 33.8436 34.1330 36.4522 36.5997 47.6608 47.8130 48.3749 48.5045 48.6563 48.7981 48.8707 48.9316 48.9759 48.9879 49.1703 49.1951 49.7429 49.7823 49.8665 52.5492 52.7098 53.6041 54.4077 54.4572 68.5854 69.3663 69.5465 69.5869 70.1401 74.8229 75.9075 76.0587 77.1151 77.2149 688.6408 688.7051 695.2358 695.4113 696.1605 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.879047 0.464536 0.415595 0.461812 -0.881365 0.461502 -0.879990 0.418443 0.419353 0.461276 -0.878522 0.414401 -0.879485 0.462441 0.419050 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8790 0.5355 0.5844 0.5382 8.8814 0.5385 8.8800 0.5816 0.5806 0.5387 8.8785 0.5856 8.8795 0.5376 0.5809 8.0000 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 1.0000 -0.8790 0.4645 0.4156 0.4618 -0.8814 0.4615 -0.8800 0.4184 0.4194 0.4613 -0.8785 0.4144 -0.8795 0.4624 0.4191 1.6486 0.8100 0.8074 0.8124 1.6485 0.8133 1.6497 0.8047 0.8040 0.8133 1.6478 0.8080 1.6516 0.8121 0.8041 1.6486 0.8100 0.8074 0.8124 1.6485 0.8133 1.6497 0.8047 0.8040 0.8133 1.6478 0.8080 1.6516 0.8121 0.8041 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6433 0.8063 0.1682 0.1656 0.1701 0.6425 0.6420 0.8044 0.1711 0.8050 0.6417 0.1715 0.8080 0.6436 0.8047 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003970582 -381.362738221965 -0.41136 0.06631 -0.34505 0.38537 -0.04033 0.34505 -0.10375 0.01670 -0.08705 0.49567 1.25990 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.31,.7778,2.0872;-.7751,-.0195,1.7354;-.987,1.3328,2.4757;-1.1288,-1.5032,.1364;-.448,-1.698,-1.3763;.14,-.9361,-1.6035;1.1693,.3404,-1.9109;.8587,.8992,-2.6248;.1113,-2.4748,-1.4235;1.2213,.9288,-1.1179;-1.5489,-1.329,1.0144;-2.4844,-1.2315,.8314;1.2218,1.9077,.2344;.6291,1.5199,.9239;2.0895,1.9451,.6399; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2980202310 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 3.099e-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 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.31,.7778,2.0872;-.7751,-.0195,1.7354;-.987,1.3328,2.4757;-1.1288,-1.5032,.1364;-.448,-1.698,-1.3763;.14,-.9361,-1.6035;1.1693,.3404,-1.9109;.8587,.8992,-2.6248;.1113,-2.4748,-1.4235;1.2213,.9288,-1.1179;-1.5489,-1.329,1.0144;-2.4844,-1.2315,.8314;1.2218,1.9077,.2344;.6291,1.5199,.9239;2.0895,1.9451,.6399; -381.39481806 207.29802023 -588.69283829 -938.57993654 349.88709825 -760.56595392 379.17113586 2.00586459 25.000017207101 25.000017207101 50.000034414201 -25.065973517264 -2.231515884850 -27.297489402114 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9173 -529.8959 -529.8842 -529.8619 -529.8557 -30.3459 -30.0317 -30.0189 -29.5004 -29.4676 -16.0627 -15.9208 -15.8761 -15.8507 -15.7906 -13.0376 -12.9629 -11.7657 -11.6671 -10.9357 -9.8830 -9.7828 -9.7469 -9.7265 -9.6238 3.2199 4.0516 4.1430 4.9332 4.9617 7.5470 8.8725 8.9403 10.3555 10.4007 22.6707 23.0727 23.5057 23.6269 24.3632 25.0972 25.6299 26.0491 26.1784 27.0324 27.4095 27.7657 27.8381 28.9131 29.1303 31.7333 31.9090 32.7267 33.1304 33.2775 33.3416 33.8437 34.1333 36.4525 36.5999 47.6610 47.8132 48.3750 48.5049 48.6564 48.7981 48.8710 48.9317 48.9760 48.9882 49.1705 49.1953 49.7431 49.7826 49.8666 52.5493 52.7100 53.6043 54.4078 54.4574 68.5856 69.3667 69.5463 69.5871 70.1403 74.8231 75.9074 76.0589 77.1153 77.2149 688.6412 688.7063 695.2361 695.4128 696.1611 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.879041 0.464531 0.415590 0.461801 -0.881345 0.461496 -0.880015 0.418453 0.419345 0.461280 -0.878500 0.414391 -0.879447 0.462427 0.419034 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8790 0.5355 0.5844 0.5382 8.8813 0.5385 8.8800 0.5815 0.5807 0.5387 8.8785 0.5856 8.8794 0.5376 0.5810 8.0000 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 1.0000 -0.8790 0.4645 0.4156 0.4618 -0.8813 0.4615 -0.8800 0.4185 0.4193 0.4613 -0.8785 0.4144 -0.8794 0.4624 0.4190 1.6486 0.8100 0.8074 0.8124 1.6485 0.8133 1.6497 0.8047 0.8040 0.8133 1.6478 0.8080 1.6517 0.8121 0.8041 1.6486 0.8100 0.8074 0.8124 1.6485 0.8133 1.6497 0.8047 0.8040 0.8133 1.6478 0.8080 1.6517 0.8121 0.8041 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6433 0.8063 0.1682 0.1656 0.1701 0.6425 0.6420 0.8044 0.1711 0.8050 0.6417 0.1715 0.8080 0.6436 0.8047 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003970582 -381.362728808453 -0.41136 0.06631 -0.34505 0.38537 -0.04027 0.34510 -0.10375 0.01671 -0.08705 0.49571 1.25999