Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1955,1.2642,1.1554;-1.955,.3125,1.1772;-2.1054,1.5701,2.0594;-.1673,2.7672,-.8166;-.7879,-1.0025,-1.2337;1.2561,.6559,.8271;-1.0473,-1.1683,1.032;-1.1754,-1.9675,1.5443;2.2119,-1.3979,-1.168;1.3486,-1.1634,-1.5745;-.1008,-.891,1.1578;2.881,-.9746,-1.708;-.2608,-.5314,-1.8888;-.2203,.3753,-1.5388;-.1061,1.903,-.4065;-.9136,1.7969,.1479;1.4237,-.2348,1.1579;1.8674,-.6886,.4082; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2974913011 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 3.360e-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 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1955,1.2642,1.1554;-1.955,.3125,1.1772;-2.1054,1.5701,2.0594;-.1673,2.7672,-.8166;-.7879,-1.0025,-1.2337;1.2561,.6559,.8271;-1.0473,-1.1683,1.032;-1.1754,-1.9675,1.5443;2.2119,-1.3979,-1.168;1.3486,-1.1634,-1.5745;-.1008,-.891,1.1578;2.881,-.9746,-1.708;-.2608,-.5314,-1.8888;-.2203,.3753,-1.5388;-.1061,1.903,-.4065;-.9136,1.7969,.1479;1.4237,-.2348,1.1579;1.8674,-.6886,.4082; -457.68051717 300.29749130 -757.97800847 -1229.01071281 471.03270434 -912.62854609 454.94802892 2.00600615 30.000045760567 30.000045760567 60.000091521134 -30.065422373949 -2.676598777229 -32.742021151178 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3515 -530.3160 -530.3101 -529.8787 -529.8578 -529.8426 -30.6617 -30.3028 -30.1931 -29.9417 -29.7809 -29.4849 -16.6466 -16.2925 -16.0686 -15.9528 -15.6180 -15.5451 -13.3007 -12.5563 -12.4788 -12.0032 -11.9086 -11.3071 -10.2603 -10.2303 -10.0614 -9.8495 -9.6639 -9.5258 2.5994 3.9669 3.9741 4.4185 5.5080 5.7799 7.6601 7.8913 8.1612 9.0386 9.1347 9.6388 22.0444 22.6100 23.3443 23.7838 24.0417 24.7351 25.0563 25.3848 25.4281 26.0581 26.5974 26.8873 27.4707 27.8100 28.4335 28.7528 29.1810 30.1748 30.8793 31.2085 31.7485 32.2715 32.8748 33.2300 33.7316 34.2037 35.2962 36.4570 37.3672 38.1558 45.5201 47.9227 48.1150 48.3542 48.5086 48.5184 48.5779 48.6419 48.7494 48.8693 48.9223 49.0409 49.1844 49.2599 49.3958 49.4611 50.0382 50.4426 51.9850 52.6577 53.7176 53.7679 54.4234 54.8965 66.9008 67.6784 68.3094 69.2804 69.6533 70.0873 73.2707 73.9225 74.2544 74.6757 74.8918 75.6144 685.9705 690.4529 690.9480 693.8378 694.3613 696.1421 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.862435 0.458614 0.418924 0.424652 0.431660 0.430576 -0.891262 0.427050 -0.868379 0.449039 0.456811 0.414943 -0.871066 0.440101 -0.883297 0.453498 -0.883007 0.453579 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8624 0.5414 0.5811 0.5753 0.5683 0.5694 8.8913 0.5729 8.8684 0.5510 0.5432 0.5851 8.8711 0.5599 8.8833 0.5465 8.8830 0.5464 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8624 0.4586 0.4189 0.4247 0.4317 0.4306 -0.8913 0.4271 -0.8684 0.4490 0.4568 0.4149 -0.8711 0.4401 -0.8833 0.4535 -0.8830 0.4536 1.6701 0.8110 0.8050 0.8016 0.8150 0.8178 1.6492 0.8003 1.6559 0.8229 0.8193 0.8085 1.6687 0.8262 1.6523 0.8187 1.6662 0.8201 1.6701 0.8110 0.8050 0.8016 0.8150 0.8178 1.6492 0.8003 1.6559 0.8229 0.8193 0.8085 1.6687 0.8262 1.6523 0.8187 1.6662 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6685 0.8048 0.1657 0.1425 0.7993 0.7642 0.7603 0.7970 0.6225 0.6664 0.8079 0.1506 0.1552 0.1920 0.7100 0.1150 0.6515 0.6698 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.006093321 -457.638270962071 -0.10362 -0.03833 -0.14195 0.93300 -0.11103 0.82196 0.57144 -0.03888 0.53257 0.98965 2.51548 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.197,1.2656,1.1554;-1.9557,.3142,1.1766;-2.1071,1.5708,2.0598;-.1695,2.766,-.8181;-.7856,-1.0019,-1.2334;1.2572,.6569,.8283;-1.0482,-1.1668,1.0367;-1.1755,-1.9684,1.5459;2.2116,-1.3985,-1.1676;1.3481,-1.1635,-1.5739;-.0967,-.8983,1.1483;2.8803,-.9755,-1.7074;-.2613,-.5301,-1.8904;-.2182,.3758,-1.5391;-.1078,1.9024,-.4083;-.9114,1.7985,.1521;1.424,-.2338,1.1589;1.8661,-.6883,.4086; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2242287585 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 3.352e-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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.197,1.2656,1.1554;-1.9557,.3142,1.1766;-2.1071,1.5708,2.0598;-.1695,2.766,-.8181;-.7856,-1.0019,-1.2334;1.2572,.6569,.8283;-1.0482,-1.1668,1.0367;-1.1755,-1.9684,1.5459;2.2116,-1.3985,-1.1676;1.3481,-1.1635,-1.5739;-.0967,-.8983,1.1483;2.8803,-.9755,-1.7074;-.2613,-.5301,-1.8904;-.2182,.3758,-1.5391;-.1078,1.9024,-.4083;-.9114,1.7985,.1521;1.424,-.2338,1.1589;1.8661,-.6883,.4086; -457.68046776 300.22422876 -757.90469652 -1228.85675088 470.95205437 -912.62880133 454.94833358 2.00600537 30.000049762159 30.000049762159 60.000099524318 -30.065428363713 -2.676569037040 -32.741997400753 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3504 -530.3124 -530.3099 -529.8892 -529.8659 -529.8509 -30.6593 -30.3032 -30.1974 -29.9447 -29.7884 -29.4944 -16.6431 -16.2936 -16.0674 -15.9642 -15.6254 -15.5550 -13.3000 -12.5649 -12.4761 -12.0058 -11.9089 -11.3131 -10.2562 -10.2285 -10.0601 -9.8581 -9.6750 -9.5353 2.5973 3.9682 3.9704 4.4194 5.4995 5.7733 7.6596 7.8960 8.1497 9.0381 9.1304 9.6314 22.0396 22.6038 23.3466 23.7945 24.0474 24.7445 25.0464 25.3853 25.4263 26.0536 26.5959 26.8908 27.4655 27.7941 28.4204 28.7428 29.1780 30.1612 30.8773 31.2047 31.7779 32.2691 32.8717 33.2144 33.7216 34.2021 35.2812 36.4581 37.3771 38.1839 45.5134 47.9177 48.1148 48.3558 48.5042 48.5205 48.5831 48.6372 48.7380 48.8678 48.9132 49.0345 49.1798 49.2688 49.4001 49.4508 50.0331 50.4239 51.9712 52.6530 53.7169 53.7789 54.4036 54.9110 66.9063 67.6748 68.3137 69.2760 69.6597 70.1023 73.2453 73.9438 74.2541 74.6476 74.8964 75.6372 685.9650 690.4526 690.9435 693.8543 694.3649 696.1344 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.862378 0.458948 0.418881 0.424766 0.431267 0.430586 -0.891649 0.427118 -0.868397 0.448707 0.456684 0.415181 -0.870901 0.440357 -0.883398 0.453428 -0.882600 0.453400 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8624 0.5411 0.5811 0.5752 0.5687 0.5694 8.8916 0.5729 8.8684 0.5513 0.5433 0.5848 8.8709 0.5596 8.8834 0.5466 8.8826 0.5466 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8624 0.4589 0.4189 0.4248 0.4313 0.4306 -0.8916 0.4271 -0.8684 0.4487 0.4567 0.4152 -0.8709 0.4404 -0.8834 0.4534 -0.8826 0.4534 1.6704 0.8106 0.8050 0.8015 0.8153 0.8178 1.6483 0.8003 1.6559 0.8232 0.8194 0.8083 1.6689 0.8261 1.6522 0.8189 1.6667 0.8202 1.6704 0.8106 0.8050 0.8015 0.8153 0.8178 1.6483 0.8003 1.6559 0.8232 0.8194 0.8083 1.6689 0.8261 1.6522 0.8189 1.6667 0.8202 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6687 0.8049 0.1660 0.1420 0.7992 0.7646 0.7605 0.7969 0.6223 0.6665 0.8078 0.1506 0.1555 0.1922 0.7096 0.1153 0.6514 0.6699 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.006091834 -457.638268575852 -0.09218 -0.03896 -0.13114 0.92296 -0.10714 0.81582 0.56457 -0.03764 0.52692 0.98001 2.49098 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1969,1.2649,1.1554;-1.9551,.3136,1.1767;-2.1072,1.5702,2.0599;-.1698,2.7653,-.8188;-.7867,-1.0011,-1.2333;1.2583,.6562,.829;-1.0469,-1.1683,1.0328;-1.1752,-1.968,1.5447;2.2114,-1.3993,-1.168;1.3482,-1.1635,-1.5746;-.099,-.8923,1.1552;2.8805,-.9761,-1.7073;-.2608,-.5296,-1.8893;-.2189,.3767,-1.5386;-.1071,1.9027,-.407;-.913,1.7972,.1497;1.4246,-.235,1.1582;1.867,-.6886,.4076; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2631835047 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 3.358e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1969,1.2649,1.1554;-1.9551,.3136,1.1767;-2.1072,1.5702,2.0599;-.1698,2.7653,-.8188;-.7867,-1.0011,-1.2333;1.2583,.6562,.829;-1.0469,-1.1683,1.0328;-1.1752,-1.968,1.5447;2.2114,-1.3993,-1.168;1.3482,-1.1635,-1.5746;-.099,-.8923,1.1552;2.8805,-.9761,-1.7073;-.2608,-.5296,-1.8893;-.2189,.3767,-1.5386;-.1071,1.9027,-.407;-.913,1.7972,.1497;1.4246,-.235,1.1582;1.867,-.6886,.4076; -457.68050469 300.26318350 -757.94368819 -1228.93835431 470.99466612 -912.62920802 454.94870334 2.00600464 30.000047738763 30.000047738763 60.000095477527 -30.065488977893 -2.676589526300 -32.742078504194 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3532 -530.3167 -530.3087 -529.8843 -529.8573 -529.8464 -30.6615 -30.3036 -30.1960 -29.9439 -29.7833 -29.4896 -16.6471 -16.2942 -16.0676 -15.9589 -15.6187 -15.5514 -13.3000 -12.5571 -12.4798 -12.0046 -11.9102 -11.3100 -10.2588 -10.2303 -10.0623 -9.8528 -9.6687 -9.5286 2.5986 3.9684 3.9734 4.4184 5.5065 5.7765 7.6640 7.8893 8.1568 9.0361 9.1333 9.6349 22.0443 22.6082 23.3454 23.7880 24.0438 24.7373 25.0496 25.3896 25.4309 26.0590 26.5978 26.8883 27.4696 27.8023 28.4312 28.7478 29.1781 30.1716 30.8830 31.2037 31.7562 32.2738 32.8729 33.2231 33.7285 34.2045 35.2899 36.4601 37.3670 38.1605 45.5178 47.9226 48.1137 48.3561 48.5050 48.5194 48.5771 48.6401 48.7431 48.8680 48.9172 49.0405 49.1807 49.2622 49.3949 49.4580 50.0364 50.4334 51.9715 52.6544 53.7208 53.7692 54.4170 54.9017 66.9094 67.6834 68.3080 69.2864 69.6627 70.0838 73.2662 73.9415 74.2551 74.6658 74.8916 75.6135 685.9679 690.4479 690.9504 693.8480 694.3623 696.1428 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.862300 0.458617 0.418901 0.424760 0.431546 0.430588 -0.891396 0.427062 -0.868336 0.448905 0.456775 0.415055 -0.871120 0.440160 -0.883375 0.453433 -0.882784 0.453508 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8623 0.5414 0.5811 0.5752 0.5685 0.5694 8.8914 0.5729 8.8683 0.5511 0.5432 0.5849 8.8711 0.5598 8.8834 0.5466 8.8828 0.5465 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8623 0.4586 0.4189 0.4248 0.4315 0.4306 -0.8914 0.4271 -0.8683 0.4489 0.4568 0.4151 -0.8711 0.4402 -0.8834 0.4534 -0.8828 0.4535 1.6703 0.8110 0.8050 0.8015 0.8151 0.8177 1.6489 0.8003 1.6561 0.8230 0.8193 0.8084 1.6687 0.8263 1.6522 0.8188 1.6664 0.8202 1.6703 0.8110 0.8050 0.8015 0.8151 0.8177 1.6489 0.8003 1.6561 0.8230 0.8193 0.8084 1.6687 0.8263 1.6522 0.8188 1.6664 0.8202 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6687 0.8048 0.1658 0.1423 0.7992 0.7643 0.7606 0.7970 0.6224 0.6664 0.8079 0.1508 0.1554 0.1921 0.7098 0.1153 0.6515 0.6697 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.006092636 -457.638281490975 -0.09941 -0.03823 -0.13765 0.93117 -0.10915 0.82202 0.57100 -0.03844 0.53256 0.98908 2.51404 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1968,1.265,1.1556;-1.9562,.3135,1.1771;-2.1079,1.57,2.0602;-.1707,2.7652,-.8201;-.7868,-1.0008,-1.2341;1.2595,.656,.8292;-1.0465,-1.1674,1.0335;-1.1749,-1.9679,1.5439;2.211,-1.3994,-1.1678;1.3481,-1.1637,-1.5748;-.0982,-.8929,1.155;2.8805,-.9768,-1.7072;-.2602,-.5287,-1.8891;-.2191,.3774,-1.5376;-.1071,1.9032,-.4067;-.9138,1.7972,.1488;1.4251,-.2355,1.1583;1.8674,-.6894,.4078; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2668234378 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 3.356e-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 0.020 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1968,1.265,1.1556;-1.9562,.3135,1.1771;-2.1079,1.57,2.0602;-.1707,2.7652,-.8201;-.7868,-1.0008,-1.2341;1.2595,.656,.8292;-1.0465,-1.1674,1.0335;-1.1749,-1.9679,1.5439;2.211,-1.3994,-1.1678;1.3481,-1.1637,-1.5748;-.0982,-.8929,1.155;2.8805,-.9768,-1.7072;-.2602,-.5287,-1.8891;-.2191,.3774,-1.5376;-.1071,1.9032,-.4067;-.9138,1.7972,.1488;1.4251,-.2355,1.1583;1.8674,-.6894,.4078; -457.68049483 300.26682344 -757.94731827 -1228.94916276 471.00184449 -912.62929168 454.94879684 2.00600441 30.000048342015 30.000048342015 60.000096684030 -30.065522687001 -2.676600578071 -32.742123265073 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3490 -530.3156 -530.3047 -529.8813 -529.8582 -529.8446 -30.6588 -30.3005 -30.1942 -29.9418 -29.7815 -29.4870 -16.6437 -16.2907 -16.0664 -15.9568 -15.6187 -15.5493 -13.2983 -12.5561 -12.4780 -12.0032 -11.9073 -11.3078 -10.2576 -10.2266 -10.0590 -9.8515 -9.6665 -9.5273 2.6010 3.9698 3.9742 4.4198 5.5044 5.7771 7.6650 7.8915 8.1581 9.0389 9.1370 9.6404 22.0401 22.6074 23.3466 23.7907 24.0429 24.7383 25.0506 25.3902 25.4284 26.0575 26.5992 26.8880 27.4687 27.8028 28.4296 28.7523 29.1796 30.1752 30.8852 31.2071 31.7596 32.2743 32.8748 33.2247 33.7295 34.2065 35.2936 36.4594 37.3630 38.1564 45.5216 47.9253 48.1159 48.3582 48.5084 48.5211 48.5804 48.6438 48.7448 48.8711 48.9194 49.0407 49.1827 49.2640 49.3968 49.4586 50.0362 50.4334 51.9697 52.6551 53.7190 53.7741 54.4159 54.9036 66.9144 67.6810 68.3048 69.2826 69.6596 70.0940 73.2653 73.9413 74.2529 74.6732 74.8955 75.6303 685.9722 690.4478 690.9503 693.8535 694.3595 696.1432 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.862377 0.458653 0.418937 0.424722 0.431499 0.430633 -0.891468 0.427005 -0.868345 0.448946 0.456822 0.415050 -0.871133 0.440171 -0.883318 0.453481 -0.882803 0.453524 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8624 0.5413 0.5811 0.5753 0.5685 0.5694 8.8915 0.5730 8.8683 0.5511 0.5432 0.5849 8.8711 0.5598 8.8833 0.5465 8.8828 0.5465 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8624 0.4587 0.4189 0.4247 0.4315 0.4306 -0.8915 0.4270 -0.8683 0.4489 0.4568 0.4151 -0.8711 0.4402 -0.8833 0.4535 -0.8828 0.4535 1.6702 0.8109 0.8049 0.8015 0.8151 0.8176 1.6487 0.8003 1.6561 0.8230 0.8192 0.8084 1.6686 0.8263 1.6523 0.8188 1.6664 0.8202 1.6702 0.8109 0.8049 0.8015 0.8151 0.8176 1.6487 0.8003 1.6561 0.8230 0.8192 0.8084 1.6686 0.8263 1.6523 0.8188 1.6664 0.8202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6687 0.8048 0.1657 0.1422 0.7993 0.7644 0.7606 0.7970 0.6223 0.6664 0.8079 0.1508 0.1553 0.1921 0.7096 0.1155 0.6516 0.6696 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.006091979 -457.638275669396 -0.10237 -0.03757 -0.13994 0.92660 -0.10851 0.81809 0.56631 -0.03824 0.52806 0.98372 2.50042 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1975,1.2648,1.1554;-1.9562,.3135,1.177;-2.1088,1.5699,2.0599;-.1718,2.7658,-.8204;-.7863,-1,-1.2333;1.2606,.6554,.8299;-1.0459,-1.1674,1.0329;-1.1746,-1.9674,1.5438;2.2106,-1.4,-1.1678;1.3478,-1.1635,-1.5747;-.0978,-.8926,1.1551;2.8805,-.9773,-1.7069;-.2604,-.5283,-1.8891;-.2184,.3778,-1.5376;-.1086,1.903,-.4085;-.9133,1.798,.15;1.4258,-.2363,1.1586;1.8676,-.6903,.4078; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2577262041 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 3.356e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1975,1.2648,1.1554;-1.9562,.3135,1.177;-2.1088,1.5699,2.0599;-.1718,2.7658,-.8204;-.7863,-1,-1.2333;1.2606,.6554,.8299;-1.0459,-1.1674,1.0329;-1.1746,-1.9674,1.5438;2.2106,-1.4,-1.1678;1.3478,-1.1635,-1.5747;-.0978,-.8926,1.1551;2.8805,-.9773,-1.7069;-.2604,-.5283,-1.8891;-.2184,.3778,-1.5376;-.1086,1.903,-.4085;-.9133,1.798,.15;1.4258,-.2363,1.1586;1.8676,-.6903,.4078; -457.68048826 300.25772620 -757.93821446 -1228.93019958 470.99198512 -912.62892910 454.94844084 2.00600518 30.000049658732 30.000049658732 60.000099317465 -30.065492675166 -2.676596308774 -32.742088983940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3550 -530.3129 -530.3065 -529.8863 -529.8510 -529.8469 -30.6603 -30.3033 -30.1945 -29.9424 -29.7809 -29.4877 -16.6447 -16.2924 -16.0680 -15.9587 -15.6136 -15.5533 -13.2991 -12.5566 -12.4799 -12.0016 -11.9095 -11.3080 -10.2574 -10.2290 -10.0606 -9.8520 -9.6684 -9.5260 2.5994 3.9689 3.9726 4.4183 5.5078 5.7700 7.6709 7.8892 8.1555 9.0356 9.1396 9.6389 22.0371 22.6055 23.3469 23.7880 24.0433 24.7384 25.0504 25.3888 25.4300 26.0545 26.6001 26.8874 27.4703 27.7930 28.4305 28.7478 29.1800 30.1755 30.8852 31.2072 31.7620 32.2747 32.8686 33.2224 33.7284 34.2051 35.2931 36.4560 37.3636 38.1581 45.5212 47.9271 48.1140 48.3571 48.5055 48.5220 48.5769 48.6414 48.7434 48.8694 48.9177 49.0450 49.1812 49.2650 49.3968 49.4572 50.0370 50.4298 51.9658 52.6492 53.7238 53.7719 54.4146 54.9046 66.9262 67.6801 68.3052 69.2806 69.6496 70.0940 73.2577 73.9609 74.2511 74.6681 74.8961 75.6307 685.9711 690.4423 690.9557 693.8596 694.3603 696.1428 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.862301 0.458643 0.418879 0.424745 0.431464 0.430557 -0.891453 0.426999 -0.868354 0.448956 0.456827 0.415046 -0.871241 0.440227 -0.883340 0.453475 -0.882704 0.453573 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8623 0.5414 0.5811 0.5753 0.5685 0.5694 8.8915 0.5730 8.8684 0.5510 0.5432 0.5850 8.8712 0.5598 8.8833 0.5465 8.8827 0.5464 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8623 0.4586 0.4189 0.4247 0.4315 0.4306 -0.8915 0.4270 -0.8684 0.4490 0.4568 0.4150 -0.8712 0.4402 -0.8833 0.4535 -0.8827 0.4536 1.6703 0.8109 0.8050 0.8015 0.8152 0.8176 1.6488 0.8003 1.6561 0.8230 0.8192 0.8084 1.6685 0.8263 1.6522 0.8188 1.6665 0.8201 1.6703 0.8109 0.8050 0.8015 0.8152 0.8176 1.6488 0.8003 1.6561 0.8230 0.8192 0.8084 1.6685 0.8263 1.6522 0.8188 1.6665 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6688 0.8049 0.1657 0.1421 0.7992 0.7644 0.7609 0.7970 0.6224 0.6663 0.8079 0.1509 0.1554 0.1921 0.7095 0.1156 0.6516 0.6695 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.006091613 -457.638272167785 -0.09882 -0.03747 -0.13629 0.93041 -0.10859 0.82182 0.57236 -0.03816 0.53420 0.98962 2.51540 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1985,1.2647,1.1555;-1.9552,.3139,1.1766;-2.108,1.5702,2.0597;-.1719,2.7652,-.8205;-.7861,-.9992,-1.2329;1.2601,.655,.8299;-1.0459,-1.168,1.0326;-1.1742,-1.9675,1.5446;2.2108,-1.4005,-1.1679;1.3476,-1.1636,-1.5739;-.0979,-.8923,1.1546;2.88,-.9775,-1.7071;-.2603,-.5277,-1.8889;-.2177,.3784,-1.5374;-.1082,1.9034,-.407;-.9148,1.7972,.1484;1.4262,-.2364,1.1587;1.8675,-.6903,.4074; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2430238363 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 3.356e-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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1985,1.2647,1.1555;-1.9552,.3139,1.1766;-2.108,1.5702,2.0597;-.1719,2.7652,-.8205;-.7861,-.9992,-1.2329;1.2601,.655,.8299;-1.0459,-1.168,1.0326;-1.1742,-1.9675,1.5446;2.2108,-1.4005,-1.1679;1.3476,-1.1636,-1.5739;-.0979,-.8923,1.1546;2.88,-.9775,-1.7071;-.2603,-.5277,-1.8889;-.2177,.3784,-1.5374;-.1082,1.9034,-.407;-.9148,1.7972,.1484;1.4262,-.2364,1.1587;1.8675,-.6903,.4074; -457.68050008 300.24302384 -757.92352391 -1228.89545427 470.97193036 -912.62890129 454.94840122 2.00600529 30.000047871285 30.000047871285 60.000095742571 -30.065423895184 -2.676578365268 -32.742002260452 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3578 -530.3183 -530.3073 -529.8892 -529.8598 -529.8495 -30.6629 -30.3060 -30.1984 -29.9457 -29.7856 -29.4915 -16.6479 -16.2952 -16.0690 -15.9619 -15.6201 -15.5547 -13.3014 -12.5595 -12.4820 -12.0067 -11.9126 -11.3134 -10.2601 -10.2320 -10.0633 -9.8548 -9.6719 -9.5310 2.5959 3.9673 3.9716 4.4178 5.5053 5.7712 7.6640 7.8865 8.1544 9.0320 9.1341 9.6346 22.0407 22.6041 23.3451 23.7861 24.0417 24.7375 25.0481 25.3892 25.4289 26.0570 26.5990 26.8859 27.4683 27.7946 28.4287 28.7436 29.1751 30.1721 30.8845 31.2020 31.7542 32.2782 32.8693 33.2201 33.7251 34.2056 35.2852 36.4611 37.3676 38.1587 45.5167 47.9213 48.1111 48.3545 48.5038 48.5177 48.5754 48.6379 48.7411 48.8651 48.9145 49.0389 49.1779 49.2616 49.3925 49.4553 50.0345 50.4280 51.9617 52.6491 53.7224 53.7672 54.4135 54.9008 66.9184 67.6813 68.3067 69.2815 69.6512 70.0852 73.2710 73.9478 74.2563 74.6606 74.8861 75.6158 685.9665 690.4443 690.9512 693.8554 694.3605 696.1442 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.862303 0.458610 0.418904 0.424779 0.431506 0.430530 -0.891428 0.427063 -0.868344 0.448922 0.456758 0.415064 -0.871213 0.440173 -0.883343 0.453440 -0.882684 0.453566 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8623 0.5414 0.5811 0.5752 0.5685 0.5695 8.8914 0.5729 8.8683 0.5511 0.5432 0.5849 8.8712 0.5598 8.8833 0.5466 8.8827 0.5464 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8623 0.4586 0.4189 0.4248 0.4315 0.4305 -0.8914 0.4271 -0.8683 0.4489 0.4568 0.4151 -0.8712 0.4402 -0.8833 0.4534 -0.8827 0.4536 1.6703 0.8110 0.8050 0.8015 0.8152 0.8176 1.6489 0.8003 1.6561 0.8230 0.8193 0.8084 1.6686 0.8263 1.6522 0.8188 1.6665 0.8202 1.6703 0.8110 0.8050 0.8015 0.8152 0.8176 1.6489 0.8003 1.6561 0.8230 0.8193 0.8084 1.6686 0.8263 1.6522 0.8188 1.6665 0.8202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6688 0.8048 0.1657 0.1422 0.7992 0.7643 0.7609 0.7970 0.6224 0.6663 0.8079 0.1509 0.1555 0.1921 0.7095 0.1156 0.6516 0.6695 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.006092290 -457.638282953782 -0.09900 -0.03765 -0.13664 0.93103 -0.10892 0.82211 0.56913 -0.03815 0.53098 0.98817 2.51173 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1977,1.2649,1.1554;-1.9561,.3137,1.1766;-2.109,1.5699,2.06;-.1723,2.7655,-.8208;-.7867,-.9995,-1.2338;1.261,.6552,.83;-1.0458,-1.1675,1.0332;-1.1741,-1.968,1.5437;2.2107,-1.4003,-1.1676;1.3477,-1.1638,-1.5744;-.0978,-.8923,1.1553;2.8802,-.9781,-1.7071;-.2597,-.5276,-1.8886;-.219,.3786,-1.5374;-.1084,1.9035,-.4078;-.914,1.7978,.1492;1.4262,-.2365,1.1586;1.8681,-.6902,.4076; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2523048488 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 3.357e-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 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1977,1.2649,1.1554;-1.9561,.3137,1.1766;-2.109,1.5699,2.06;-.1723,2.7655,-.8208;-.7867,-.9995,-1.2338;1.261,.6552,.83;-1.0458,-1.1675,1.0332;-1.1741,-1.968,1.5437;2.2107,-1.4003,-1.1676;1.3477,-1.1638,-1.5744;-.0978,-.8923,1.1553;2.8802,-.9781,-1.7071;-.2597,-.5276,-1.8886;-.219,.3786,-1.5374;-.1084,1.9035,-.4078;-.914,1.7978,.1492;1.4262,-.2365,1.1586;1.8681,-.6902,.4076; -457.68049379 300.25230485 -757.93279864 -1228.91989183 470.98709319 -912.62953314 454.94903935 2.00600387 30.000049345679 30.000049345679 60.000098691359 -30.065524812562 -2.676598644518 -32.742123457079 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3507 -530.3154 -530.3039 -529.8837 -529.8551 -529.8446 -30.6588 -30.3011 -30.1943 -29.9417 -29.7807 -29.4870 -16.6439 -16.2903 -16.0658 -15.9578 -15.6155 -15.5507 -13.2979 -12.5558 -12.4789 -12.0024 -11.9078 -11.3075 -10.2566 -10.2269 -10.0599 -9.8513 -9.6669 -9.5258 2.6007 3.9702 3.9746 4.4195 5.5056 5.7733 7.6702 7.8900 8.1575 9.0374 9.1410 9.6398 22.0393 22.6062 23.3473 23.7895 24.0431 24.7392 25.0508 25.3920 25.4293 26.0574 26.5998 26.8892 27.4688 27.7965 28.4312 28.7504 29.1802 30.1787 30.8880 31.2082 31.7610 32.2768 32.8723 33.2256 33.7303 34.2054 35.2926 36.4573 37.3603 38.1558 45.5223 47.9277 48.1147 48.3585 48.5071 48.5220 48.5790 48.6431 48.7446 48.8708 48.9194 49.0432 49.1815 49.2640 49.3961 49.4597 50.0361 50.4298 51.9645 52.6516 53.7231 53.7731 54.4164 54.9033 66.9241 67.6846 68.3050 69.2883 69.6601 70.0893 73.2646 73.9542 74.2560 74.6735 74.8978 75.6255 685.9723 690.4448 690.9531 693.8593 694.3614 696.1442 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.862307 0.458613 0.418918 0.424734 0.431494 0.430532 -0.891466 0.427017 -0.868373 0.448986 0.456799 0.415041 -0.871259 0.440243 -0.883318 0.453439 -0.882677 0.453584 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8623 0.5414 0.5811 0.5753 0.5685 0.5695 8.8915 0.5730 8.8684 0.5510 0.5432 0.5850 8.8713 0.5598 8.8833 0.5466 8.8827 0.5464 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8623 0.4586 0.4189 0.4247 0.4315 0.4305 -0.8915 0.4270 -0.8684 0.4490 0.4568 0.4150 -0.8713 0.4402 -0.8833 0.4534 -0.8827 0.4536 1.6703 0.8110 0.8050 0.8015 0.8151 0.8176 1.6488 0.8003 1.6561 0.8230 0.8193 0.8084 1.6685 0.8263 1.6522 0.8188 1.6665 0.8201 1.6703 0.8110 0.8050 0.8015 0.8151 0.8176 1.6488 0.8003 1.6561 0.8230 0.8193 0.8084 1.6685 0.8263 1.6522 0.8188 1.6665 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6688 0.8048 0.1657 0.1421 0.7993 0.7643 0.7610 0.7970 0.6224 0.6662 0.8079 0.1510 0.1555 0.1921 0.7094 0.1157 0.6516 0.6695 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.006091300 -457.638283154194 -0.10188 -0.03737 -0.13926 0.92866 -0.10860 0.82006 0.56845 -0.03807 0.53039 0.98651 2.50751 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1977,1.2649,1.1554;-1.9561,.3137,1.1766;-2.109,1.5699,2.06;-.1723,2.7655,-.8208;-.7867,-.9995,-1.2338;1.261,.6552,.83;-1.0458,-1.1675,1.0332;-1.1741,-1.968,1.5437;2.2107,-1.4003,-1.1676;1.3477,-1.1638,-1.5744;-.0978,-.8923,1.1553;2.8802,-.9781,-1.7071;-.2597,-.5276,-1.8886;-.219,.3786,-1.5374;-.1084,1.9035,-.4078;-.914,1.7978,.1492;1.4262,-.2365,1.1586;1.8681,-.6902,.4076; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2523048488 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 3.357e-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 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1977,1.2649,1.1554;-1.9561,.3137,1.1766;-2.109,1.5699,2.06;-.1723,2.7655,-.8208;-.7867,-.9995,-1.2338;1.261,.6552,.83;-1.0458,-1.1675,1.0332;-1.1741,-1.968,1.5437;2.2107,-1.4003,-1.1676;1.3477,-1.1638,-1.5744;-.0978,-.8923,1.1553;2.8802,-.9781,-1.7071;-.2597,-.5276,-1.8886;-.219,.3786,-1.5374;-.1084,1.9035,-.4078;-.914,1.7978,.1492;1.4262,-.2365,1.1586;1.8681,-.6902,.4076; -457.68049012 300.25230485 -757.93279497 -1228.91958276 470.98678779 -912.62933780 454.94884767 2.00600428 30.000049343957 30.000049343957 60.000098687913 -30.065527596005 -2.676597724954 -32.742125320959 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3531 -530.3155 -530.3055 -529.8846 -529.8547 -529.8454 -30.6599 -30.3025 -30.1953 -29.9426 -29.7817 -29.4880 -16.6450 -16.2917 -16.0668 -15.9590 -15.6164 -15.5520 -13.2992 -12.5569 -12.4800 -12.0033 -11.9086 -11.3082 -10.2576 -10.2284 -10.0607 -9.8523 -9.6678 -9.5265 2.5997 3.9698 3.9741 4.4194 5.5049 5.7725 7.6687 7.8889 8.1564 9.0361 9.1394 9.6384 22.0381 22.6052 23.3466 23.7885 24.0419 24.7382 25.0496 25.3912 25.4286 26.0565 26.5992 26.8884 27.4684 27.7954 28.4301 28.7494 29.1794 30.1779 30.8871 31.2071 31.7599 32.2763 32.8708 33.2248 33.7292 34.2040 35.2915 36.4565 37.3594 38.1548 45.5212 47.9267 48.1138 48.3574 48.5058 48.5211 48.5777 48.6419 48.7436 48.8697 48.9184 49.0425 49.1807 49.2630 49.3952 49.4587 50.0350 50.4288 51.9634 52.6506 53.7221 53.7718 54.4153 54.9020 66.9232 67.6836 68.3043 69.2875 69.6587 70.0883 73.2636 73.9532 74.2549 74.6722 74.8965 75.6240 685.9713 690.4437 690.9525 693.8583 694.3606 696.1432 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.862320 0.458629 0.418918 0.424729 0.431477 0.430519 -0.891476 0.427008 -0.868392 0.449013 0.456815 0.415042 -0.871278 0.440264 -0.883321 0.453451 -0.882676 0.453599 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8623 0.5414 0.5811 0.5753 0.5685 0.5695 8.8915 0.5730 8.8684 0.5510 0.5432 0.5850 8.8713 0.5597 8.8833 0.5465 8.8827 0.5464 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8623 0.4586 0.4189 0.4247 0.4315 0.4305 -0.8915 0.4270 -0.8684 0.4490 0.4568 0.4150 -0.8713 0.4403 -0.8833 0.4535 -0.8827 0.4536 1.6703 0.8110 0.8050 0.8015 0.8151 0.8176 1.6487 0.8003 1.6561 0.8229 0.8192 0.8084 1.6685 0.8262 1.6522 0.8188 1.6665 0.8201 1.6703 0.8110 0.8050 0.8015 0.8151 0.8176 1.6487 0.8003 1.6561 0.8229 0.8192 0.8084 1.6685 0.8262 1.6522 0.8188 1.6665 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6688 0.8048 0.1657 0.1421 0.7993 0.7644 0.7610 0.7970 0.6224 0.6662 0.8079 0.1509 0.1554 0.1921 0.7094 0.1157 0.6516 0.6694 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.006091300 -457.638279482941 -0.10188 -0.03724 -0.13912 0.92866 -0.10849 0.82018 0.56845 -0.03806 0.53039 0.98659 2.50770