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:-1.2011,-1.2266,.5758;-.3747,-1.4226,1.0594;-1.5274,-.3822,.9537;.6553,2.1222,-.5211;-.7167,-.8504,-.8492;1.7431,-2.4314,1.4459;-1.8349,1.3376,1.2976;-2.7282,1.6387,1.1268;2.1812,-.1116,-.7173;2.9384,-.2871,-1.2767;-1.279,1.7601,.611;1.3835,-.3352,-1.2381;-.3009,-.502,-1.7063;-.6979,-.9762,-2.438;-.2621,2.1651,-.8044;-.3791,1.3553,-1.3283;1.3927,-1.5455,1.5405;1.8156,-1.0187,.838; 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 297.9395710481 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 0.008 sec Total time needed 0.013 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:-1.2011,-1.2266,.5758;-.3747,-1.4226,1.0594;-1.5274,-.3822,.9537;.6553,2.1222,-.5211;-.7167,-.8504,-.8492;1.7431,-2.4314,1.4459;-1.8349,1.3376,1.2976;-2.7282,1.6387,1.1268;2.1812,-.1116,-.7173;2.9384,-.2871,-1.2767;-1.279,1.7601,.611;1.3835,-.3352,-1.2381;-.3009,-.502,-1.7063;-.6979,-.9762,-2.438;-.2621,2.1651,-.8044;-.3791,1.3553,-1.3283;1.3927,-1.5455,1.5405;1.8156,-1.0187,.838; -457.67832888 297.93957105 -755.61789993 -1224.41505926 468.79715933 -912.64282322 454.96449434 2.00596494 29.999974818127 29.999974818127 59.999949636254 -30.069071677012 -2.677343646359 -32.746415323371 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 -530.3942 -530.3705 -530.0715 -529.9776 -529.7889 -529.5517 -30.6401 -30.2758 -30.0580 -30.0000 -29.7573 -29.2644 -16.7841 -16.2286 -15.9084 -15.8605 -15.7520 -15.4581 -13.3208 -12.5813 -12.2799 -11.9769 -11.7969 -11.1037 -10.3183 -10.1969 -9.8891 -9.8208 -9.6168 -9.4160 2.6776 3.9223 4.1215 4.3206 5.0490 6.5826 7.4903 7.7096 8.5260 8.8181 9.6816 9.9988 22.1353 23.0453 23.4154 23.9125 24.1116 24.7054 24.8160 25.2783 25.4714 25.7312 26.1516 26.8926 27.4204 28.2632 28.5284 29.0238 29.5798 30.1435 30.9095 31.3293 31.6709 31.9113 32.3331 33.3534 33.4528 34.6529 34.9988 35.9628 38.4087 38.6544 45.9573 47.2601 48.3107 48.3757 48.4927 48.5903 48.6270 48.7396 48.8464 48.8842 48.9394 49.0441 49.2113 49.2312 49.4692 49.5089 49.8456 50.8410 52.2070 53.4332 53.5857 54.0802 54.4847 55.2815 66.5585 67.7168 68.7678 69.3606 70.3416 70.4566 73.2052 73.6177 74.1511 74.4929 75.1370 77.0932 686.4192 689.2777 692.6104 693.4121 693.7580 696.9735 -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 -0.911021 0.449195 0.453169 0.429041 0.464660 0.413255 -0.863794 0.415888 -0.875923 0.420767 0.446873 0.451111 -0.899600 0.428385 -0.859539 0.445947 -0.856297 0.447884 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 8.9110 0.5508 0.5468 0.5710 0.5353 0.5867 8.8638 0.5841 8.8759 0.5792 0.5531 0.5489 8.8996 0.5716 8.8595 0.5541 8.8563 0.5521 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 -0.9110 0.4492 0.4532 0.4290 0.4647 0.4133 -0.8638 0.4159 -0.8759 0.4208 0.4469 0.4511 -0.8996 0.4284 -0.8595 0.4459 -0.8563 0.4479 1.6483 0.8200 0.8192 0.8044 0.8103 0.8089 1.6593 0.8070 1.6422 0.8050 0.8239 0.8169 1.6535 0.7997 1.6757 0.8185 1.6631 0.8190 1.6483 0.8200 0.8192 0.8044 0.8103 0.8089 1.6593 0.8070 1.6422 0.8050 0.8239 0.8169 1.6535 0.7997 1.6757 0.8185 1.6631 0.8190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6895 0.6748 0.2322 0.1316 0.1449 0.7887 0.5740 0.8093 0.8076 0.6779 0.8036 0.6717 0.1223 0.1453 0.1384 0.7943 0.1073 0.7090 0.6953 0 1 0 2 0 4 1 16 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 10 14 11 12 12 13 12 15 14 15 16 17 -0.005884977 -457.636087378604 0.73517 -0.07573 0.65945 -0.88363 0.15436 -0.72927 -1.65501 0.21075 -1.44426 1.74717 4.44094 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:-1.1994,-1.2271,.5744;-.373,-1.4225,1.0581;-1.5266,-.3835,.9527;.6541,2.1227,-.5234;-.7232,-.8445,-.8521;1.7428,-2.4323,1.4428;-1.833,1.3375,1.2991;-2.7266,1.6385,1.1297;2.1811,-.1161,-.7151;2.9381,-.2873,-1.276;-1.2776,1.761,.6129;1.3836,-.3332,-1.2392;-.3003,-.5037,-1.7086;-.6954,-.9804,-2.4398;-.2641,2.1651,-.8045;-.3805,1.3563,-1.3303;1.3931,-1.5462,1.5443;1.8144,-1.015,.8442; 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 297.8815123705 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 2.980e-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 0.013 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:-1.1994,-1.2271,.5744;-.373,-1.4225,1.0581;-1.5266,-.3835,.9527;.6541,2.1227,-.5234;-.7232,-.8445,-.8521;1.7428,-2.4323,1.4428;-1.833,1.3375,1.2991;-2.7266,1.6385,1.1297;2.1811,-.1161,-.7151;2.9381,-.2873,-1.276;-1.2776,1.761,.6129;1.3836,-.3332,-1.2392;-.3003,-.5037,-1.7086;-.6954,-.9804,-2.4398;-.2641,2.1651,-.8045;-.3805,1.3563,-1.3303;1.3931,-1.5462,1.5443;1.8144,-1.015,.8442; -457.67829079 297.88151237 -755.55980316 -1224.29942902 468.73962585 -912.64161805 454.96332725 2.00596743 29.999975072052 29.999975072052 59.999950144104 -30.068925592172 -2.677289278374 -32.746214870546 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 -530.3897 -530.3696 -530.0845 -529.9744 -529.7896 -529.5493 -30.6372 -30.2767 -30.0631 -29.9920 -29.7589 -29.2649 -16.7766 -16.2298 -15.9019 -15.8617 -15.7576 -15.4586 -13.3225 -12.5859 -12.2746 -11.9845 -11.7907 -11.1043 -10.3197 -10.1910 -9.8974 -9.8164 -9.6167 -9.4156 2.6757 3.9209 4.1202 4.3207 5.0399 6.5818 7.4729 7.7161 8.5272 8.8161 9.6836 9.9951 22.1390 23.0429 23.4025 23.9119 24.1083 24.7079 24.8217 25.2785 25.4719 25.7241 26.1499 26.8914 27.4176 28.2667 28.5309 29.0173 29.5642 30.1323 30.9202 31.3203 31.6735 31.9076 32.3361 33.3552 33.4476 34.6421 35.0041 35.9461 38.4471 38.6339 45.9517 47.2571 48.3123 48.3790 48.4881 48.5908 48.6292 48.7359 48.8469 48.8798 48.9461 49.0434 49.2200 49.2306 49.4586 49.5110 49.8467 50.8396 52.2024 53.4339 53.5896 54.0808 54.4821 55.2908 66.5285 67.6935 68.7617 69.3664 70.3289 70.4599 73.1777 73.5944 74.1699 74.5003 75.1443 77.0874 686.4176 689.2779 692.5985 693.3954 693.7546 696.9631 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 -0.911011 0.449138 0.453040 0.429008 0.464713 0.413194 -0.863824 0.415857 -0.876280 0.420743 0.446923 0.451187 -0.899660 0.428349 -0.859253 0.445770 -0.856179 0.448285 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 8.9110 0.5509 0.5470 0.5710 0.5353 0.5868 8.8638 0.5841 8.8763 0.5793 0.5531 0.5488 8.8997 0.5717 8.8593 0.5542 8.8562 0.5517 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 -0.9110 0.4491 0.4530 0.4290 0.4647 0.4132 -0.8638 0.4159 -0.8763 0.4207 0.4469 0.4512 -0.8997 0.4283 -0.8593 0.4458 -0.8562 0.4483 1.6482 0.8202 0.8193 0.8044 0.8102 0.8090 1.6592 0.8070 1.6417 0.8050 0.8238 0.8169 1.6533 0.7997 1.6759 0.8186 1.6635 0.8185 1.6482 0.8202 0.8193 0.8044 0.8102 0.8090 1.6592 0.8070 1.6417 0.8050 0.8238 0.8169 1.6533 0.7997 1.6759 0.8186 1.6635 0.8185 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6894 0.6752 0.2319 0.1320 0.1446 0.7888 0.5743 0.8093 0.8076 0.6780 0.8036 0.6718 0.1218 0.1450 0.1383 0.7944 0.1070 0.7094 0.6954 0 1 0 2 0 4 1 16 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 10 14 11 12 12 13 12 15 14 15 16 17 -0.005882855 -457.636084769215 0.72845 -0.07429 0.65416 -0.86513 0.15226 -0.71287 -1.66414 0.21241 -1.45173 1.74461 4.43443 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:-1.1986,-1.2265,.5728;-.373,-1.4232,1.057;-1.5251,-.3831,.9516;.6532,2.1228,-.5247;-.7178,-.8497,-.8541;1.7411,-2.4325,1.4418;-1.8313,1.3382,1.3007;-2.7253,1.6388,1.1329;2.1795,-.1161,-.7144;2.9366,-.2873,-1.2752;-1.277,1.762,.6139;1.3826,-.3364,-1.2377;-.3023,-.5015,-1.7111;-.6938,-.982,-2.4418;-.2654,2.1665,-.8046;-.3827,1.3587,-1.3317;1.3932,-1.5456,1.5469;1.8135,-1.0136,.847; 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 297.8420728086 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 0.008 sec Total time needed 0.013 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:-1.1986,-1.2265,.5728;-.373,-1.4232,1.057;-1.5251,-.3831,.9516;.6532,2.1228,-.5247;-.7178,-.8497,-.8541;1.7411,-2.4325,1.4418;-1.8313,1.3382,1.3007;-2.7253,1.6388,1.1329;2.1795,-.1161,-.7144;2.9366,-.2873,-1.2752;-1.277,1.762,.6139;1.3826,-.3364,-1.2377;-.3023,-.5015,-1.7111;-.6938,-.982,-2.4418;-.2654,2.1665,-.8046;-.3827,1.3587,-1.3317;1.3932,-1.5456,1.5469;1.8135,-1.0136,.847; -457.67827547 297.84207281 -755.52034828 -1224.21947750 468.69912922 -912.64138950 454.96311402 2.00596787 29.999975890328 29.999975890328 59.999951780656 -30.068819988381 -2.677239027292 -32.746059015673 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 -530.3949 -530.3714 -530.0811 -529.9810 -529.7847 -529.5509 -30.6394 -30.2775 -30.0623 -29.9951 -29.7561 -29.2673 -16.7786 -16.2275 -15.9019 -15.8591 -15.7550 -15.4600 -13.3226 -12.5889 -12.2733 -11.9856 -11.7927 -11.1058 -10.3189 -10.1979 -9.8943 -9.8193 -9.6151 -9.4169 2.6732 3.9177 4.1204 4.3166 5.0420 6.5772 7.4742 7.7083 8.5199 8.8150 9.6782 9.9949 22.1425 23.0407 23.3948 23.9139 24.1111 24.7075 24.8286 25.2792 25.4723 25.7249 26.1518 26.8875 27.4212 28.2702 28.5247 29.0211 29.5651 30.1310 30.9128 31.3222 31.6786 31.9004 32.3209 33.3501 33.4525 34.6454 34.9940 35.9319 38.4342 38.6529 45.9502 47.2601 48.3062 48.3751 48.4852 48.5861 48.6278 48.7362 48.8466 48.8832 48.9431 49.0439 49.2161 49.2314 49.4613 49.5103 49.8415 50.8382 52.1924 53.4340 53.5914 54.0826 54.4737 55.2939 66.5231 67.6742 68.7645 69.3419 70.3199 70.4573 73.1836 73.5866 74.1560 74.5070 75.1372 77.0750 686.4149 689.2712 692.5910 693.3899 693.7516 696.9571 -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 -0.911013 0.448902 0.453077 0.428942 0.464705 0.413070 -0.863856 0.415836 -0.876144 0.420763 0.446995 0.450835 -0.899491 0.428269 -0.859210 0.445973 -0.855865 0.448211 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 8.9110 0.5511 0.5469 0.5711 0.5353 0.5869 8.8639 0.5842 8.8761 0.5792 0.5530 0.5492 8.8995 0.5717 8.8592 0.5540 8.8559 0.5518 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 -0.9110 0.4489 0.4531 0.4289 0.4647 0.4131 -0.8639 0.4158 -0.8761 0.4208 0.4470 0.4508 -0.8995 0.4283 -0.8592 0.4460 -0.8559 0.4482 1.6480 0.8204 0.8193 0.8045 0.8102 0.8091 1.6591 0.8070 1.6417 0.8050 0.8237 0.8173 1.6535 0.7998 1.6760 0.8183 1.6639 0.8186 1.6480 0.8204 0.8193 0.8045 0.8102 0.8091 1.6591 0.8070 1.6417 0.8050 0.8237 0.8173 1.6535 0.7998 1.6760 0.8183 1.6639 0.8186 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6896 0.6752 0.2315 0.1320 0.1447 0.7888 0.5747 0.8094 0.8076 0.6780 0.8036 0.6720 0.1216 0.1450 0.1385 0.7944 0.1066 0.7096 0.6956 0 1 0 2 0 4 1 16 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 10 14 11 12 12 13 12 15 14 15 16 17 -0.005881764 -457.636092664180 0.73421 -0.07531 0.65890 -0.87853 0.15529 -0.72324 -1.66633 0.21265 -1.45368 1.75226 4.45389 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:-1.1982,-1.2264,.572;-.3728,-1.4228,1.0568;-1.525,-.3831,.9511;.6527,2.1219,-.5255;-.7183,-.848,-.8556;1.7398,-2.4323,1.4443;-1.8298,1.3383,1.3018;-2.7242,1.6391,1.1363;2.1787,-.1133,-.714;2.9362,-.2868,-1.2736;-1.2776,1.761,.6127;1.3822,-.3384,-1.2358;-.3013,-.502,-1.7126;-.6929,-.9829,-2.443;-.2655,2.1678,-.8062;-.385,1.3594,-1.3317;1.3931,-1.5453,1.5468;1.8153,-1.0166,.8456; 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 297.8244565019 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 2.982e-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:-1.1982,-1.2264,.572;-.3728,-1.4228,1.0568;-1.525,-.3831,.9511;.6527,2.1219,-.5255;-.7183,-.848,-.8556;1.7398,-2.4323,1.4443;-1.8298,1.3383,1.3018;-2.7242,1.6391,1.1363;2.1787,-.1133,-.714;2.9362,-.2868,-1.2736;-1.2776,1.761,.6127;1.3822,-.3384,-1.2358;-.3013,-.502,-1.7126;-.6929,-.9829,-2.443;-.2655,2.1678,-.8062;-.385,1.3594,-1.3317;1.3931,-1.5453,1.5468;1.8153,-1.0166,.8456; -457.67826108 297.82445650 -755.50271758 -1224.18096517 468.67824758 -912.64259863 454.96433755 2.00596513 29.999975989971 29.999975989971 59.999951979941 -30.068926128740 -2.677224774133 -32.746150902873 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 -530.3951 -530.3719 -530.0794 -529.9806 -529.7883 -529.5539 -30.6405 -30.2778 -30.0629 -30.0017 -29.7586 -29.2694 -16.7807 -16.2288 -15.9033 -15.8598 -15.7545 -15.4594 -13.3211 -12.5863 -12.2769 -11.9834 -11.7988 -11.1097 -10.3189 -10.1994 -9.8934 -9.8222 -9.6179 -9.4191 2.6738 3.9180 4.1193 4.3180 5.0461 6.5753 7.4719 7.7070 8.5185 8.8108 9.6743 9.9913 22.1438 23.0498 23.3987 23.9119 24.1135 24.7080 24.8245 25.2830 25.4770 25.7297 26.1577 26.8987 27.4213 28.2708 28.5206 29.0311 29.5655 30.1233 30.9020 31.3200 31.6761 31.9014 32.3215 33.3513 33.4494 34.6450 34.9978 35.9349 38.4319 38.6505 45.9498 47.2558 48.3051 48.3733 48.4842 48.5819 48.6260 48.7402 48.8458 48.8824 48.9414 49.0404 49.2148 49.2268 49.4623 49.5064 49.8391 50.8384 52.1864 53.4374 53.5892 54.0842 54.4683 55.2892 66.5168 67.6886 68.7686 69.3467 70.3185 70.4597 73.1960 73.5887 74.1463 74.4950 75.1317 77.0546 686.4130 689.2662 692.5924 693.3940 693.7548 696.9508 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 -0.911047 0.448914 0.452995 0.429097 0.464628 0.413053 -0.863760 0.415854 -0.875959 0.420715 0.446802 0.450850 -0.899419 0.428309 -0.859117 0.445850 -0.855698 0.447933 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 8.9110 0.5511 0.5470 0.5709 0.5354 0.5869 8.8638 0.5841 8.8760 0.5793 0.5532 0.5492 8.8994 0.5717 8.8591 0.5541 8.8557 0.5521 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 -0.9110 0.4489 0.4530 0.4291 0.4646 0.4131 -0.8638 0.4159 -0.8760 0.4207 0.4468 0.4508 -0.8994 0.4283 -0.8591 0.4459 -0.8557 0.4479 1.6480 0.8204 0.8194 0.8044 0.8103 0.8091 1.6592 0.8070 1.6420 0.8050 0.8239 0.8173 1.6536 0.7998 1.6762 0.8183 1.6640 0.8189 1.6480 0.8204 0.8194 0.8044 0.8103 0.8091 1.6592 0.8070 1.6420 0.8050 0.8239 0.8173 1.6536 0.7998 1.6762 0.8183 1.6640 0.8189 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6896 0.6753 0.2314 0.1320 0.1447 0.7886 0.5749 0.8094 0.8076 0.6781 0.8037 0.6719 0.1218 0.1451 0.1386 0.7944 0.1064 0.7099 0.6957 0 1 0 2 0 4 1 16 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 10 14 11 12 12 13 12 15 14 15 16 17 -0.005881492 -457.636092876320 0.72949 -0.07432 0.65517 -0.88872 0.15697 -0.73175 -1.65970 0.21159 -1.44811 1.74978 4.44759 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:-1.1982,-1.2264,.572;-.3728,-1.4228,1.0568;-1.525,-.3831,.9511;.6527,2.1219,-.5255;-.7183,-.848,-.8556;1.7398,-2.4323,1.4443;-1.8298,1.3383,1.3018;-2.7242,1.6391,1.1363;2.1787,-.1133,-.714;2.9362,-.2868,-1.2736;-1.2776,1.761,.6127;1.3822,-.3384,-1.2358;-.3013,-.502,-1.7126;-.6929,-.9829,-2.443;-.2655,2.1678,-.8062;-.385,1.3594,-1.3317;1.3931,-1.5453,1.5468;1.8153,-1.0166,.8456; 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 297.8244565019 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 2.982e-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:-1.1982,-1.2264,.572;-.3728,-1.4228,1.0568;-1.525,-.3831,.9511;.6527,2.1219,-.5255;-.7183,-.848,-.8556;1.7398,-2.4323,1.4443;-1.8298,1.3383,1.3018;-2.7242,1.6391,1.1363;2.1787,-.1133,-.714;2.9362,-.2868,-1.2736;-1.2776,1.761,.6127;1.3822,-.3384,-1.2358;-.3013,-.502,-1.7126;-.6929,-.9829,-2.443;-.2655,2.1678,-.8062;-.385,1.3594,-1.3317;1.3931,-1.5453,1.5468;1.8153,-1.0166,.8456; 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