Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.366,-1.3383,-.6678;-.9722,-1.4683,.2348;-1.6892,-2.1972,-.9429;1.2652,1.4034,-.6801;.6017,-1.2592,1.7501;-.6982,1.3216,-1.6627;-2.5057,1.1649,-1.0446;-3.1169,1.1253,-1.7829;2.0293,-.4238,1.7881;2.0125,.3549,1.1783;-2.3087,.2374,-.8197;2.7861,-.9558,1.515;-.2844,-1.7079,1.7079;-.8026,-1.3205,2.4247;1.908,1.5891,.0455;2.6791,1.9779,-.3683;.1752,.9487,-1.8864;.0238,.0027,-1.7528; 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 283.9142359815 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 3.011e-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 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.366,-1.3383,-.6678;-.9722,-1.4683,.2348;-1.6892,-2.1972,-.9429;1.2652,1.4034,-.6801;.6017,-1.2592,1.7501;-.6982,1.3216,-1.6627;-2.5057,1.1649,-1.0446;-3.1169,1.1253,-1.7829;2.0293,-.4238,1.7881;2.0125,.3549,1.1783;-2.3087,.2374,-.8197;2.7861,-.9558,1.515;-.2844,-1.7079,1.7079;-.8026,-1.3205,2.4247;1.908,1.5891,.0455;2.6791,1.9779,-.3683;.1752,.9487,-1.8864;.0238,.0027,-1.7528; -457.67405238 283.91423598 -741.58828836 -1196.54807624 454.95978788 -912.60909738 454.93504500 2.00602066 29.999960058932 29.999960058932 59.999920117863 -30.066933971545 -2.675807154403 -32.742741125948 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 -530.1437 -529.9905 -529.9763 -529.8872 -529.8821 -529.8210 -30.3853 -30.1160 -30.0945 -29.7520 -29.6119 -29.4455 -16.1978 -16.0279 -15.9266 -15.8783 -15.7903 -15.4678 -13.1579 -12.8831 -12.2958 -11.7525 -11.5981 -11.0073 -10.0643 -9.8873 -9.8152 -9.7225 -9.6810 -9.6102 2.9708 3.7274 4.1348 4.5539 4.8302 5.6487 7.6414 7.7946 8.0779 9.1082 9.8645 10.4889 22.5440 22.7927 23.2330 23.6122 23.9959 24.6352 24.8995 25.2756 25.8302 26.5673 26.6601 26.9067 27.3498 27.6798 27.9148 28.2185 28.8572 29.0649 31.6364 31.8015 32.1468 32.6568 32.7696 33.0041 33.3364 34.2146 34.3810 35.0093 36.0449 38.4686 46.4381 47.7490 48.0960 48.4332 48.6371 48.6863 48.8037 48.8531 48.8717 48.9502 49.0204 49.0455 49.1922 49.3446 49.5072 49.7355 49.8483 50.4269 52.4966 52.8388 53.5190 53.9732 54.3314 54.6579 66.2089 68.0574 68.8463 69.0765 69.7962 69.9894 73.3109 73.9223 74.9627 75.8437 76.5481 77.2002 687.1416 689.4662 690.7352 694.4750 695.3300 695.9909 -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 -0.894561 0.465452 0.420465 0.460740 0.465559 0.447323 -0.856448 0.411200 -0.875828 0.467339 0.443226 0.415470 -0.881463 0.420749 -0.883122 0.417748 -0.874818 0.430967 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 8.8946 0.5345 0.5795 0.5393 0.5344 0.5527 8.8564 0.5888 8.8758 0.5327 0.5568 0.5845 8.8815 0.5793 8.8831 0.5823 8.8748 0.5690 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 -0.8946 0.4655 0.4205 0.4607 0.4656 0.4473 -0.8564 0.4112 -0.8758 0.4673 0.4432 0.4155 -0.8815 0.4207 -0.8831 0.4177 -0.8748 0.4310 1.6412 0.8106 0.8043 0.8138 0.8088 0.8191 1.6575 0.8109 1.6553 0.8067 0.8220 0.8076 1.6528 0.8033 1.6402 0.8062 1.6720 0.8184 1.6412 0.8106 0.8043 0.8138 0.8088 0.8191 1.6575 0.8109 1.6553 0.8067 0.8220 0.8076 1.6528 0.8033 1.6402 0.8062 1.6720 0.8184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6283 0.8026 0.1179 0.1811 0.6433 0.1703 0.1734 0.6354 0.1193 0.7043 0.8119 0.7016 0.6439 0.8064 0.1611 0.8032 0.8049 0.7590 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005196729 -457.634058182732 -0.10997 0.07962 -0.03035 -1.03498 0.15769 -0.87729 -0.65916 0.12319 -0.53597 1.02851 2.61426 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.3651,-1.3395,-.6673;-.9714,-1.4731,.234;-1.6882,-2.1976,-.9442;1.265,1.4014,-.6778;.5991,-1.2546,1.7494;-.7002,1.3191,-1.6666;-2.5058,1.1654,-1.0419;-3.1146,1.1293,-1.7811;2.0289,-.4226,1.7858;2.0177,.3541,1.1754;-2.31,.2369,-.8212;2.781,-.9539,1.519;-.2841,-1.7031,1.7055;-.7977,-1.3208,2.4202;1.9077,1.5891,.0475;2.6786,1.9758,-.3677;.1745,.9466,-1.8801;.0215,.0023,-1.7529; 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 284.1948435109 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.984e-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 0.010 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:-1.3651,-1.3395,-.6673;-.9714,-1.4731,.234;-1.6882,-2.1976,-.9442;1.265,1.4014,-.6778;.5991,-1.2546,1.7494;-.7002,1.3191,-1.6666;-2.5058,1.1654,-1.0419;-3.1146,1.1293,-1.7811;2.0289,-.4226,1.7858;2.0177,.3541,1.1754;-2.31,.2369,-.8212;2.781,-.9539,1.519;-.2841,-1.7031,1.7055;-.7977,-1.3208,2.4202;1.9077,1.5891,.0475;2.6786,1.9758,-.3677;.1745,.9466,-1.8801;.0215,.0023,-1.7529; -457.67415201 284.19484351 -741.86899552 -1197.09369260 455.22469708 -912.65299911 454.97884710 2.00592402 29.999961462870 29.999961462870 59.999922925740 -30.072777894562 -2.676327982003 -32.749105876566 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 -530.1319 -529.9799 -529.9501 -529.8835 -529.8817 -529.8097 -30.4081 -30.1327 -30.1163 -29.7642 -29.6407 -29.4641 -16.1973 -16.0459 -15.9636 -15.8920 -15.7965 -15.4916 -13.1703 -12.8889 -12.2973 -11.7550 -11.6036 -11.0087 -10.0600 -9.8928 -9.8209 -9.7230 -9.6826 -9.6128 2.9923 3.7563 4.1640 4.5698 4.8812 5.6674 7.6632 7.8089 8.1143 9.1376 9.9005 10.5311 22.5328 22.8092 23.2367 23.6184 24.0006 24.6364 24.9255 25.2973 25.8699 26.5915 26.6915 26.9352 27.3907 27.6938 27.9204 28.2277 28.8935 29.0687 31.6744 31.8159 32.1653 32.6796 32.7977 33.0090 33.3773 34.2353 34.4019 35.0111 36.0621 38.4691 46.4571 47.7636 48.0963 48.4040 48.6253 48.6771 48.8022 48.8500 48.8642 48.9449 49.0153 49.0343 49.1902 49.3419 49.5080 49.7333 49.8562 50.4199 52.5034 52.8493 53.5239 53.9896 54.3309 54.6729 66.2701 68.0787 69.0124 69.3219 69.8701 70.0773 73.3788 73.9467 75.0692 75.9411 76.6552 77.3397 687.1801 689.5051 690.7586 694.5026 695.3679 696.0273 -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 -0.894572 0.465969 0.420077 0.461239 0.465866 0.447348 -0.856180 0.411097 -0.876821 0.467223 0.443199 0.415861 -0.882410 0.421536 -0.882858 0.417500 -0.875444 0.431370 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 8.8946 0.5340 0.5799 0.5388 0.5341 0.5527 8.8562 0.5889 8.8768 0.5328 0.5568 0.5841 8.8824 0.5785 8.8829 0.5825 8.8754 0.5686 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 -0.8946 0.4660 0.4201 0.4612 0.4659 0.4473 -0.8562 0.4111 -0.8768 0.4672 0.4432 0.4159 -0.8824 0.4215 -0.8829 0.4175 -0.8754 0.4314 1.6411 0.8100 0.8046 0.8132 0.8088 0.8192 1.6578 0.8109 1.6539 0.8070 0.8220 0.8071 1.6519 0.8024 1.6407 0.8063 1.6712 0.8182 1.6411 0.8100 0.8046 0.8132 0.8088 0.8192 1.6578 0.8109 1.6539 0.8070 0.8220 0.8071 1.6519 0.8024 1.6407 0.8063 1.6712 0.8182 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6283 0.8029 0.1177 0.1806 0.6431 0.1699 0.1730 0.6359 0.1195 0.7044 0.8119 0.7019 0.6437 0.8060 0.1617 0.8026 0.8051 0.7587 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005200883 -457.634194738276 -0.10929 0.07702 -0.03228 -1.04284 0.15932 -0.88352 -0.67628 0.12633 -0.54995 1.04120 2.64652 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.3666,-1.3416,-.67;-.9699,-1.4712,.2307;-1.6881,-2.2014,-.943;1.2638,1.4001,-.6763;.5979,-1.2534,1.7443;-.6971,1.3189,-1.6586;-2.5053,1.1664,-1.0434;-3.1165,1.1289,-1.7802;2.0288,-.4208,1.7863;2.0168,.3556,1.176;-2.311,.2386,-.8192;2.7801,-.9516,1.521;-.2846,-1.7015,1.7023;-.7959,-1.3195,2.4169;1.9088,1.5879,.0472;2.6791,1.9731,-.3705;.1744,.9447,-1.8795;.0224,.0015,-1.748; 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 284.2602450517 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.981e-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:-1.3666,-1.3416,-.67;-.9699,-1.4712,.2307;-1.6881,-2.2014,-.943;1.2638,1.4001,-.6763;.5979,-1.2534,1.7443;-.6971,1.3189,-1.6586;-2.5053,1.1664,-1.0434;-3.1165,1.1289,-1.7802;2.0288,-.4208,1.7863;2.0168,.3556,1.176;-2.311,.2386,-.8192;2.7801,-.9516,1.521;-.2846,-1.7015,1.7023;-.7959,-1.3195,2.4169;1.9088,1.5879,.0472;2.6791,1.9731,-.3705;.1744,.9447,-1.8795;.0224,.0015,-1.748; -457.67415636 284.26024505 -741.93440141 -1197.21097054 455.27656913 -912.66119494 454.98703858 2.00590592 29.999960286929 29.999960286929 59.999920573858 -30.074034148252 -2.676441918252 -32.750476066504 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 -530.1317 -529.9794 -529.9426 -529.8840 -529.8809 -529.8153 -30.4166 -30.1388 -30.1246 -29.7689 -29.6513 -29.4713 -16.2029 -16.0595 -15.9789 -15.8969 -15.8018 -15.5019 -13.1765 -12.8894 -12.2997 -11.7603 -11.6037 -11.0128 -10.0606 -9.8962 -9.8277 -9.7304 -9.6832 -9.6129 2.9929 3.7607 4.1675 4.5731 4.8902 5.6738 7.6704 7.8031 8.1193 9.1407 9.9003 10.5330 22.5441 22.8088 23.2371 23.6170 23.9969 24.6403 24.9309 25.2978 25.8764 26.5914 26.6804 26.9332 27.3950 27.6979 27.9197 28.2264 28.9079 29.0660 31.6709 31.8169 32.1632 32.6855 32.8033 33.0188 33.3772 34.2334 34.4069 35.0270 36.0884 38.4730 46.4603 47.7620 48.0939 48.3947 48.6221 48.6715 48.8025 48.8447 48.8587 48.9410 49.0066 49.0268 49.1856 49.3403 49.4993 49.7314 49.8584 50.4260 52.5085 52.8661 53.5156 53.9990 54.3272 54.6628 66.2746 68.0616 69.0333 69.3531 69.8660 70.0811 73.3896 73.9724 75.1029 75.9628 76.6680 77.3340 687.1896 689.5119 690.7564 694.5009 695.3771 696.0264 -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 -0.894795 0.465792 0.420260 0.460924 0.465651 0.447597 -0.856379 0.411475 -0.877073 0.467222 0.443175 0.416005 -0.882362 0.421788 -0.883052 0.417716 -0.875379 0.431436 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 8.8948 0.5342 0.5797 0.5391 0.5343 0.5524 8.8564 0.5885 8.8771 0.5328 0.5568 0.5840 8.8824 0.5782 8.8831 0.5823 8.8754 0.5686 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 -0.8948 0.4658 0.4203 0.4609 0.4657 0.4476 -0.8564 0.4115 -0.8771 0.4672 0.4432 0.4160 -0.8824 0.4218 -0.8831 0.4177 -0.8754 0.4314 1.6409 0.8101 0.8045 0.8135 0.8092 0.8190 1.6576 0.8107 1.6537 0.8070 0.8219 0.8069 1.6520 0.8022 1.6405 0.8061 1.6716 0.8183 1.6409 0.8101 0.8045 0.8135 0.8092 0.8190 1.6576 0.8107 1.6537 0.8070 0.8219 0.8069 1.6520 0.8022 1.6405 0.8061 1.6716 0.8183 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6284 0.8028 0.1172 0.1806 0.6429 0.1705 0.1731 0.6363 0.1192 0.7044 0.8117 0.7023 0.6436 0.8059 0.1618 0.8025 0.8049 0.7585 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005204781 -457.634202020259 -0.10805 0.07471 -0.03334 -1.04117 0.15927 -0.88190 -0.65976 0.12227 -0.53749 1.03332 2.62649 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.3661,-1.3433,-.6724;-.9718,-1.4731,.2292;-1.6878,-2.2033,-.9455;1.2647,1.3986,-.675;.5978,-1.2518,1.742;-.6985,1.3174,-1.6596;-2.5063,1.1666,-1.0398;-3.1155,1.1331,-1.7785;2.0291,-.4182,1.7868;2.0184,.358,1.1761;-2.3133,.2377,-.8199;2.7811,-.95,1.5246;-.2844,-1.6994,1.6993;-.7959,-1.3187,2.4148;1.9099,1.5889,.0477;2.6807,1.9708,-.3721;.1743,.9425,-1.8744;.0207,-.0011,-1.7471; 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 284.3148411551 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.978e-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:-1.3661,-1.3433,-.6724;-.9718,-1.4731,.2292;-1.6878,-2.2033,-.9455;1.2647,1.3986,-.675;.5978,-1.2518,1.742;-.6985,1.3174,-1.6596;-2.5063,1.1666,-1.0398;-3.1155,1.1331,-1.7785;2.0291,-.4182,1.7868;2.0184,.358,1.1761;-2.3133,.2377,-.8199;2.7811,-.95,1.5246;-.2844,-1.6994,1.6993;-.7959,-1.3187,2.4148;1.9099,1.5889,.0477;2.6807,1.9708,-.3721;.1743,.9425,-1.8744;.0207,-.0011,-1.7471; -457.67417640 284.31484116 -741.98901755 -1197.32640706 455.33738951 -912.66160100 454.98742460 2.00590511 29.999961411272 29.999961411272 59.999922822545 -30.074077900867 -2.676465350299 -32.750543251166 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 -530.1290 -529.9790 -529.9351 -529.8879 -529.8786 -529.8103 -30.4143 -30.1354 -30.1216 -29.7692 -29.6481 -29.4660 -16.2002 -16.0562 -15.9778 -15.8963 -15.7979 -15.5034 -13.1734 -12.8899 -12.2940 -11.7549 -11.6048 -11.0076 -10.0583 -9.8934 -9.8241 -9.7264 -9.6829 -9.6118 2.9957 3.7626 4.1685 4.5722 4.8911 5.6776 7.6712 7.7991 8.1250 9.1462 9.9134 10.5430 22.5378 22.8144 23.2410 23.6167 24.0001 24.6396 24.9318 25.3008 25.8772 26.5939 26.6910 26.9278 27.3958 27.7011 27.9185 28.2302 28.9072 29.0642 31.6753 31.8169 32.1580 32.6924 32.8061 33.0241 33.3800 34.2370 34.4119 35.0224 36.0787 38.4730 46.4634 47.7719 48.0963 48.3981 48.6266 48.6737 48.8047 48.8466 48.8636 48.9428 49.0102 49.0300 49.1890 49.3421 49.5002 49.7352 49.8655 50.4218 52.5121 52.8652 53.5199 54.0078 54.3246 54.6675 66.2733 68.0470 69.0411 69.3469 69.8786 70.0939 73.3917 73.9547 75.1185 75.9753 76.7038 77.3643 687.1948 689.5110 690.7572 694.5028 695.3929 696.0352 -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 -0.894763 0.465936 0.420110 0.461244 0.465713 0.447479 -0.856090 0.411376 -0.877245 0.467264 0.443081 0.415874 -0.882417 0.421835 -0.882976 0.417550 -0.875676 0.431705 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 8.8948 0.5341 0.5799 0.5388 0.5343 0.5525 8.8561 0.5886 8.8772 0.5327 0.5569 0.5841 8.8824 0.5782 8.8830 0.5825 8.8757 0.5683 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 -0.8948 0.4659 0.4201 0.4612 0.4657 0.4475 -0.8561 0.4114 -0.8772 0.4673 0.4431 0.4159 -0.8824 0.4218 -0.8830 0.4175 -0.8757 0.4317 1.6410 0.8099 0.8046 0.8132 0.8093 0.8191 1.6579 0.8107 1.6534 0.8070 0.8220 0.8071 1.6519 0.8022 1.6406 0.8062 1.6712 0.8181 1.6410 0.8099 0.8046 0.8132 0.8093 0.8191 1.6579 0.8107 1.6534 0.8070 0.8220 0.8071 1.6519 0.8022 1.6406 0.8062 1.6712 0.8181 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6283 0.8029 0.1170 0.1805 0.6426 0.1703 0.1731 0.6363 0.1192 0.7045 0.8117 0.7026 0.6433 0.8059 0.1621 0.8024 0.8050 0.7580 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005205502 -457.634209380190 -0.11016 0.07365 -0.03651 -1.04585 0.16046 -0.88539 -0.67033 0.12348 -0.54686 1.04130 2.64677 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.3682,-1.3464,-.6769;-.9722,-1.4743,.2244;-1.687,-2.2077,-.9491;1.2655,1.3966,-.6738;.5974,-1.2483,1.739;-.6978,1.3153,-1.6536;-2.508,1.1675,-1.0363;-3.1165,1.1383,-1.7759;2.0295,-.414,1.7879;2.0217,.3612,1.1758;-2.3171,.2374,-.8204;2.7832,-.9468,1.5315;-.2844,-1.6965,1.6939;-.7972,-1.3177,2.41;1.9119,1.5899,.0472;2.6834,1.9668,-.3761;.174,.9386,-1.8691;.0189,-.0051,-1.7425; 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 284.3473280791 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.977e-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:-1.3682,-1.3464,-.6769;-.9722,-1.4743,.2244;-1.687,-2.2077,-.9491;1.2655,1.3966,-.6738;.5974,-1.2483,1.739;-.6978,1.3153,-1.6536;-2.508,1.1675,-1.0363;-3.1165,1.1383,-1.7759;2.0295,-.414,1.7879;2.0217,.3612,1.1758;-2.3171,.2374,-.8204;2.7832,-.9468,1.5315;-.2844,-1.6965,1.6939;-.7972,-1.3177,2.41;1.9119,1.5899,.0472;2.6834,1.9668,-.3761;.174,.9386,-1.8691;.0189,-.0051,-1.7425; -457.67419407 284.34732808 -742.02152215 -1197.39467430 455.37315215 -912.65974720 454.98555312 2.00590929 29.999961268226 29.999961268226 59.999922536451 -30.073823657782 -2.676458568271 -32.750282226053 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 -530.1266 -529.9826 -529.9302 -529.8902 -529.8799 -529.8089 -30.4119 -30.1324 -30.1197 -29.7697 -29.6458 -29.4623 -16.1994 -16.0540 -15.9758 -15.8952 -15.7950 -15.5050 -13.1725 -12.8892 -12.2906 -11.7518 -11.6053 -11.0054 -10.0566 -9.8919 -9.8235 -9.7278 -9.6819 -9.6096 2.9960 3.7624 4.1679 4.5709 4.8893 5.6820 7.6708 7.7929 8.1264 9.1472 9.9203 10.5461 22.5409 22.8197 23.2442 23.6093 24.0030 24.6433 24.9325 25.3018 25.8763 26.5946 26.6961 26.9217 27.3939 27.7014 27.9192 28.2332 28.9051 29.0580 31.6738 31.8104 32.1527 32.6967 32.8060 33.0277 33.3790 34.2391 34.4145 35.0264 36.0799 38.4690 46.4650 47.7758 48.0961 48.4007 48.6290 48.6760 48.8083 48.8475 48.8680 48.9443 49.0088 49.0324 49.1908 49.3423 49.4984 49.7373 49.8695 50.4227 52.5179 52.8728 53.5199 54.0145 54.3195 54.6653 66.2664 68.0269 69.0422 69.3415 69.8828 70.1003 73.3787 73.9487 75.1194 75.9833 76.7238 77.3678 687.1995 689.5061 690.7536 694.4993 695.4075 696.0370 -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 -0.894825 0.465991 0.420115 0.461336 0.465733 0.447466 -0.855907 0.411455 -0.877413 0.467225 0.443003 0.415745 -0.882478 0.421891 -0.882834 0.417440 -0.875885 0.431943 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 8.8948 0.5340 0.5799 0.5387 0.5343 0.5525 8.8559 0.5885 8.8774 0.5328 0.5570 0.5843 8.8825 0.5781 8.8828 0.5826 8.8759 0.5681 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 -0.8948 0.4660 0.4201 0.4613 0.4657 0.4475 -0.8559 0.4115 -0.8774 0.4672 0.4430 0.4157 -0.8825 0.4219 -0.8828 0.4174 -0.8759 0.4319 1.6410 0.8097 0.8046 0.8130 0.8093 0.8191 1.6580 0.8107 1.6530 0.8070 0.8220 0.8072 1.6517 0.8022 1.6409 0.8063 1.6710 0.8181 1.6410 0.8097 0.8046 0.8130 0.8093 0.8191 1.6580 0.8107 1.6530 0.8070 0.8220 0.8072 1.6517 0.8022 1.6409 0.8063 1.6710 0.8181 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6282 0.8029 0.1165 0.1804 0.6423 0.1705 0.1731 0.6364 0.1190 0.7047 0.8117 0.7031 0.6428 0.8060 0.1626 0.8024 0.8051 0.7574 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005206851 -457.634214574888 -0.10611 0.07095 -0.03516 -1.05088 0.16178 -0.88911 -0.66935 0.12210 -0.54725 1.04462 2.65521 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.3712,-1.3526,-.6872;-.9742,-1.478,.2141;-1.6854,-2.2157,-.9592;1.2678,1.3921,-.6707;.5975,-1.241,1.7298;-.6965,1.3112,-1.6419;-2.5117,1.1684,-1.0278;-3.1182,1.1494,-1.7694;2.0298,-.4052,1.7931;2.0246,.3683,1.178;-2.3265,.2354,-.8202;2.7871,-.9372,1.5461;-.2832,-1.6912,1.6829;-.7985,-1.3133,2.3977;1.9188,1.5906,.0455;2.6908,1.9571,-.3862;.1732,.9297,-1.8573;.0127,-.0134,-1.7313; 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 284.4266201111 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.979e-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 0.012 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:-1.3712,-1.3526,-.6872;-.9742,-1.478,.2141;-1.6854,-2.2157,-.9592;1.2678,1.3921,-.6707;.5975,-1.241,1.7298;-.6965,1.3112,-1.6419;-2.5117,1.1684,-1.0278;-3.1182,1.1494,-1.7694;2.0298,-.4052,1.7931;2.0246,.3683,1.178;-2.3265,.2354,-.8202;2.7871,-.9372,1.5461;-.2832,-1.6912,1.6829;-.7985,-1.3133,2.3977;1.9188,1.5906,.0455;2.6908,1.9571,-.3862;.1732,.9297,-1.8573;.0127,-.0134,-1.7313; -457.67424250 284.42662011 -742.10086262 -1197.55417802 455.45331540 -912.65661973 454.98237723 2.00591642 29.999962177064 29.999962177064 59.999924354129 -30.073476133251 -2.676469676031 -32.749945809282 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 -530.1279 -529.9855 -529.9159 -529.8958 -529.8837 -529.8041 -30.4105 -30.1305 -30.1159 -29.7731 -29.6433 -29.4564 -16.2035 -16.0532 -15.9720 -15.8949 -15.7884 -15.5066 -13.1713 -12.8936 -12.2851 -11.7477 -11.6072 -11.0021 -10.0586 -9.8883 -9.8217 -9.7307 -9.6819 -9.6051 2.9959 3.7626 4.1691 4.5676 4.8922 5.6972 7.6684 7.7728 8.1307 9.1450 9.9292 10.5456 22.5481 22.8228 23.2492 23.5961 24.0090 24.6479 24.9333 25.3051 25.8747 26.5948 26.7122 26.9179 27.3939 27.7064 27.9166 28.2460 28.9051 29.0461 31.6822 31.8007 32.1423 32.7062 32.7973 33.0287 33.3777 34.2440 34.4141 35.0284 36.0947 38.4611 46.4708 47.7835 48.0971 48.4014 48.6295 48.6761 48.8079 48.8472 48.8747 48.9453 49.0063 49.0356 49.1943 49.3425 49.4918 49.7394 49.8780 50.4249 52.5342 52.8829 53.5202 54.0306 54.3077 54.6543 66.2477 67.9755 69.0428 69.3386 69.8887 70.1092 73.3552 73.9241 75.1387 75.9922 76.7460 77.3539 687.2154 689.4896 690.7397 694.4911 695.4248 696.0420 -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 -0.894809 0.465995 0.420223 0.461523 0.465597 0.447320 -0.855451 0.411590 -0.877443 0.467149 0.442706 0.415588 -0.882574 0.422000 -0.882758 0.417319 -0.876557 0.432583 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 8.8948 0.5340 0.5798 0.5385 0.5344 0.5527 8.8555 0.5884 8.8774 0.5329 0.5573 0.5844 8.8826 0.5780 8.8828 0.5827 8.8766 0.5674 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 -0.8948 0.4660 0.4202 0.4615 0.4656 0.4473 -0.8555 0.4116 -0.8774 0.4671 0.4427 0.4156 -0.8826 0.4220 -0.8828 0.4173 -0.8766 0.4326 1.6414 0.8095 0.8045 0.8128 0.8096 0.8190 1.6582 0.8106 1.6529 0.8071 0.8220 0.8073 1.6515 0.8020 1.6411 0.8064 1.6705 0.8181 1.6414 0.8095 0.8045 0.8128 0.8096 0.8190 1.6582 0.8106 1.6529 0.8071 0.8220 0.8073 1.6515 0.8020 1.6411 0.8064 1.6705 0.8181 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6282 0.8028 0.1154 0.1803 0.6417 0.1708 0.1734 0.6363 0.1183 0.7053 0.8116 0.7043 0.6423 0.8061 0.1631 0.8023 0.8052 0.7558 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005211041 -457.634218580989 -0.10812 0.06791 -0.04021 -1.05234 0.16223 -0.89011 -0.67547 0.12095 -0.55452 1.04948 2.66757 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.3712,-1.3526,-.6872;-.9742,-1.478,.2141;-1.6854,-2.2157,-.9592;1.2678,1.3921,-.6707;.5975,-1.241,1.7298;-.6965,1.3112,-1.6419;-2.5117,1.1684,-1.0278;-3.1182,1.1494,-1.7694;2.0298,-.4052,1.7931;2.0246,.3683,1.178;-2.3265,.2354,-.8202;2.7871,-.9372,1.5461;-.2832,-1.6912,1.6829;-.7985,-1.3133,2.3977;1.9188,1.5906,.0455;2.6908,1.9571,-.3862;.1732,.9297,-1.8573;.0127,-.0134,-1.7313; 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 284.4266201111 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.979e-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 0.012 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:-1.3712,-1.3526,-.6872;-.9742,-1.478,.2141;-1.6854,-2.2157,-.9592;1.2678,1.3921,-.6707;.5975,-1.241,1.7298;-.6965,1.3112,-1.6419;-2.5117,1.1684,-1.0278;-3.1182,1.1494,-1.7694;2.0298,-.4052,1.7931;2.0246,.3683,1.178;-2.3265,.2354,-.8202;2.7871,-.9372,1.5461;-.2832,-1.6912,1.6829;-.7985,-1.3133,2.3977;1.9188,1.5906,.0455;2.6908,1.9571,-.3862;.1732,.9297,-1.8573;.0127,-.0134,-1.7313; 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