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:-.6988,.7658,1.7903;-1.3649,.1769,1.3389;-1.0332,.9638,2.6656;-.0892,1.7987,.4475;.0183,-.9821,-1.6231;1.9961,.6733,.4819;-2.2795,-.7212,.3476;-1.7498,-.6726,-.4951;1.4032,-1.9135,-1.029;2.1776,-1.9681,-1.5903;-3.1543,-.3993,.1246;1.6747,-1.3869,-.2494;-.7211,-.3496,-1.7429;-.3423,.5129,-1.5205;.3735,2.0365,-.3779;.1816,2.9593,-.5489;1.9822,-.1431,.9927;1.1615,-.0637,1.4992; 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 299.1888480944 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 3.122e-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 0.019 sec Total time needed 0.024 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:-.6988,.7658,1.7903;-1.3649,.1769,1.3389;-1.0332,.9638,2.6656;-.0892,1.7987,.4475;.0183,-.9821,-1.6231;1.9961,.6733,.4819;-2.2795,-.7212,.3476;-1.7498,-.6726,-.4951;1.4032,-1.9135,-1.029;2.1776,-1.9681,-1.5903;-3.1543,-.3993,.1246;1.6747,-1.3869,-.2494;-.7211,-.3496,-1.7429;-.3423,.5129,-1.5205;.3735,2.0365,-.3779;.1816,2.9593,-.5489;1.9822,-.1431,.9927;1.1615,-.0637,1.4992; -457.67823740 299.18884809 -756.86708550 -1226.93264909 470.06556360 -912.63560510 454.95736769 2.00598049 29.999984001940 29.999984001940 59.999968003879 -30.067779617679 -2.676534624108 -32.744314241787 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 -530.4260 -530.3813 -530.0730 -529.9589 -529.7648 -529.5199 -30.6394 -30.2520 -30.1518 -29.9576 -29.6882 -29.2764 -16.7731 -16.3250 -15.8076 -15.7906 -15.7569 -15.3877 -13.1939 -12.7806 -12.2653 -11.8899 -11.8345 -11.1184 -10.3668 -10.2209 -9.8787 -9.8436 -9.5216 -9.3789 2.6311 3.9044 4.1111 4.4040 5.3728 6.2625 7.0604 7.7205 8.6766 8.8492 9.4427 10.0575 22.2761 22.9245 23.1261 23.8377 24.1868 24.6932 25.1137 25.4445 25.5802 26.1928 26.4421 27.2138 27.5173 27.6386 28.0383 28.9183 29.0372 29.9500 30.9262 31.4508 31.5818 32.0326 32.5841 33.2894 33.9327 34.9510 35.4242 35.7897 37.8827 38.4812 46.1810 47.4439 48.2473 48.3098 48.5431 48.5956 48.7115 48.7751 48.8156 48.9237 48.9333 49.1152 49.2675 49.2753 49.4675 49.6838 49.9182 51.6813 52.3187 52.8356 53.6593 54.0255 54.2742 54.8658 65.7158 67.9497 68.8527 69.3738 69.6262 70.2617 72.9449 73.6840 74.5144 74.8957 75.2520 76.5428 687.0890 688.6523 691.5796 693.6266 694.4962 696.3179 -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 -0.893377 0.466656 0.426997 0.448172 0.454399 0.431754 -0.876680 0.462011 -0.865029 0.415074 0.416795 0.448966 -0.897921 0.429683 -0.874043 0.422168 -0.858421 0.442798 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 8.8934 0.5333 0.5730 0.5518 0.5456 0.5682 8.8767 0.5380 8.8650 0.5849 0.5832 0.5510 8.8979 0.5703 8.8740 0.5778 8.8584 0.5572 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 -0.8934 0.4667 0.4270 0.4482 0.4544 0.4318 -0.8767 0.4620 -0.8650 0.4151 0.4168 0.4490 -0.8979 0.4297 -0.8740 0.4222 -0.8584 0.4428 1.6514 0.8079 0.8004 0.8175 0.8180 0.8124 1.6547 0.8132 1.6581 0.8078 0.8067 0.8217 1.6503 0.8292 1.6463 0.8040 1.6801 0.8148 1.6514 0.8079 0.8004 0.8175 0.8180 0.8124 1.6547 0.8132 1.6581 0.8078 0.8067 0.8217 1.6503 0.8292 1.6463 0.8040 1.6801 0.8148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6128 0.7966 0.1266 0.1921 0.6848 0.1439 0.6750 0.7682 0.6230 0.8056 0.1913 0.8078 0.6766 0.1439 0.7371 0.8019 0.7340 0 1 0 2 0 3 1 6 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005933246 -457.636146369434 -0.53532 0.09620 -0.43912 1.88300 -0.25829 1.62471 0.47355 0.00795 0.48151 1.75053 4.44949 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:-.6993,.764,1.7916;-1.3691,.181,1.3384;-1.0356,.966,2.6654;-.0921,1.8019,.4483;.0197,-.9825,-1.6225;1.9962,.6746,.4818;-2.2782,-.7229,.3476;-1.749,-.6725,-.4951;1.4024,-1.9151,-1.029;2.1756,-1.9686,-1.5916;-3.1531,-.4016,.1246;1.6748,-1.3887,-.2494;-.7202,-.3507,-1.7429;-.342,.5123,-1.5221;.3693,2.0371,-.3784;.1866,2.9619,-.5458;1.9832,-.1441,.9886;1.1663,-.0649,1.5017; 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 299.1702984756 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 3.122e-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 0.018 sec Total time needed 0.023 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:-.6993,.764,1.7916;-1.3691,.181,1.3384;-1.0356,.966,2.6654;-.0921,1.8019,.4483;.0197,-.9825,-1.6225;1.9962,.6746,.4818;-2.2782,-.7229,.3476;-1.749,-.6725,-.4951;1.4024,-1.9151,-1.029;2.1756,-1.9686,-1.5916;-3.1531,-.4016,.1246;1.6748,-1.3887,-.2494;-.7202,-.3507,-1.7429;-.342,.5123,-1.5221;.3693,2.0371,-.3784;.1866,2.9619,-.5458;1.9832,-.1441,.9886;1.1663,-.0649,1.5017; -457.67817976 299.17029848 -756.84847824 -1226.90354978 470.05507154 -912.63815298 454.95997321 2.00597461 29.999983953481 29.999983953481 59.999967906962 -30.068118575837 -2.676537567124 -32.744656142961 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 -530.4201 -530.3772 -530.0753 -529.9534 -529.7565 -529.5131 -30.6353 -30.2518 -30.1523 -29.9534 -29.6849 -29.2709 -16.7667 -16.3210 -15.8038 -15.7873 -15.7584 -15.3838 -13.1860 -12.7827 -12.2600 -11.8922 -11.8268 -11.1128 -10.3585 -10.2208 -9.8794 -9.8412 -9.5153 -9.3731 2.6353 3.9097 4.1170 4.4083 5.3668 6.2710 7.0515 7.7082 8.6814 8.8570 9.4507 10.0701 22.2622 22.9299 23.1314 23.8426 24.1946 24.6968 25.1155 25.4430 25.5848 26.1939 26.4447 27.2232 27.5218 27.6371 28.0448 28.9200 29.0319 29.9530 30.9387 31.4554 31.5818 32.0280 32.5783 33.2808 33.9330 34.9478 35.4118 35.7905 37.8741 38.4804 46.1821 47.4528 48.2576 48.3142 48.5405 48.5955 48.7188 48.7791 48.8127 48.9263 48.9345 49.1211 49.2699 49.2768 49.4742 49.6893 49.9238 51.6845 52.3193 52.8378 53.6614 54.0202 54.2676 54.8573 65.6946 67.9501 68.8470 69.3934 69.6511 70.2767 72.9326 73.6778 74.5361 74.8932 75.2767 76.5776 687.0869 688.6527 691.5669 693.6062 694.5143 696.3360 -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 -0.893290 0.466381 0.426637 0.447901 0.454397 0.431734 -0.876409 0.462027 -0.865004 0.414969 0.416601 0.449296 -0.898042 0.429899 -0.873859 0.422091 -0.858334 0.443003 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 8.8933 0.5336 0.5734 0.5521 0.5456 0.5683 8.8764 0.5380 8.8650 0.5850 0.5834 0.5507 8.8980 0.5701 8.8739 0.5779 8.8583 0.5570 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 -0.8933 0.4664 0.4266 0.4479 0.4544 0.4317 -0.8764 0.4620 -0.8650 0.4150 0.4166 0.4493 -0.8980 0.4299 -0.8739 0.4221 -0.8583 0.4430 1.6509 0.8082 0.8006 0.8177 0.8180 0.8124 1.6550 0.8132 1.6583 0.8079 0.8068 0.8213 1.6501 0.8289 1.6462 0.8040 1.6801 0.8144 1.6509 0.8082 0.8006 0.8177 0.8180 0.8124 1.6550 0.8132 1.6583 0.8079 0.8068 0.8213 1.6501 0.8289 1.6462 0.8040 1.6801 0.8144 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6129 0.7970 0.1266 0.1923 0.6852 0.1442 0.6747 0.7681 0.6230 0.8058 0.1914 0.8078 0.6764 0.1438 0.7373 0.8020 0.7343 0 1 0 2 0 3 1 6 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005929964 -457.636140266028 -0.52935 0.09829 -0.43106 1.89955 -0.26156 1.63798 0.48180 0.00578 0.48758 1.76254 4.48001 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:-.7025,.7669,1.7929;-1.3656,.1753,1.3413;-1.0416,.9688,2.6655;-.0962,1.8047,.4471;.0205,-.9835,-1.6209;1.9934,.6749,.4789;-2.2775,-.7232,.3477;-1.7474,-.6735,-.4944;1.4016,-1.9166,-1.0283;2.1734,-1.9695,-1.5928;-3.1515,-.401,.1235;1.6753,-1.3888,-.25;-.7193,-.3518,-1.7429;-.3418,.5116,-1.5229;.3688,2.0395,-.3776;.1916,2.9654,-.5432;1.9851,-.1436,.9859;1.1691,-.0682,1.5014; 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 299.0891304386 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 3.121e-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:-.7025,.7669,1.7929;-1.3656,.1753,1.3413;-1.0416,.9688,2.6655;-.0962,1.8047,.4471;.0205,-.9835,-1.6209;1.9934,.6749,.4789;-2.2775,-.7232,.3477;-1.7474,-.6735,-.4944;1.4016,-1.9166,-1.0283;2.1734,-1.9695,-1.5928;-3.1515,-.401,.1235;1.6753,-1.3888,-.25;-.7193,-.3518,-1.7429;-.3418,.5116,-1.5229;.3688,2.0395,-.3776;.1916,2.9654,-.5432;1.9851,-.1436,.9859;1.1691,-.0682,1.5014; -457.67810503 299.08913044 -756.76723546 -1226.73784667 469.97061121 -912.63837171 454.96026669 2.00597379 29.999984621739 29.999984621739 59.999969243477 -30.068189437039 -2.676488554301 -32.744677991340 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 -530.4125 -530.3756 -530.0839 -529.9480 -529.7614 -529.5168 -30.6309 -30.2514 -30.1589 -29.9531 -29.6886 -29.2735 -16.7630 -16.3215 -15.8036 -15.7932 -15.7609 -15.3880 -13.1831 -12.7819 -12.2612 -11.8937 -11.8276 -11.1169 -10.3561 -10.2209 -9.8827 -9.8367 -9.5202 -9.3752 2.6337 3.9119 4.1154 4.4108 5.3630 6.2670 7.0337 7.7085 8.6719 8.8588 9.4514 10.0726 22.2690 22.9329 23.1272 23.8468 24.2006 24.6956 25.1203 25.4388 25.5922 26.1965 26.4413 27.2051 27.5232 27.6301 28.0486 28.9017 29.0134 29.9590 30.9272 31.4613 31.5828 32.0134 32.5898 33.2873 33.9249 34.9494 35.4189 35.7764 37.8700 38.4788 46.1749 47.4556 48.2626 48.3183 48.5405 48.5929 48.7184 48.7811 48.8118 48.9203 48.9316 49.1224 49.2662 49.2752 49.4710 49.6881 49.9218 51.6904 52.3150 52.8268 53.6532 54.0243 54.2597 54.8404 65.6641 67.9525 68.8377 69.3917 69.6441 70.2909 72.9235 73.6715 74.5396 74.9134 75.2825 76.5663 687.0818 688.6548 691.5515 693.5907 694.5209 696.3291 -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 -0.893499 0.466466 0.426522 0.448003 0.454344 0.432001 -0.876690 0.461951 -0.864935 0.415062 0.416685 0.449236 -0.897929 0.429853 -0.873949 0.422179 -0.858020 0.442722 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 8.8935 0.5335 0.5735 0.5520 0.5457 0.5680 8.8767 0.5380 8.8649 0.5849 0.5833 0.5508 8.8979 0.5701 8.8739 0.5778 8.8580 0.5573 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 -0.8935 0.4665 0.4265 0.4480 0.4543 0.4320 -0.8767 0.4620 -0.8649 0.4151 0.4167 0.4492 -0.8979 0.4299 -0.8739 0.4222 -0.8580 0.4427 1.6503 0.8081 0.8008 0.8177 0.8181 0.8124 1.6545 0.8132 1.6585 0.8078 0.8068 0.8214 1.6502 0.8288 1.6461 0.8040 1.6805 0.8145 1.6503 0.8081 0.8008 0.8177 0.8181 0.8124 1.6545 0.8132 1.6585 0.8078 0.8068 0.8214 1.6502 0.8288 1.6461 0.8040 1.6805 0.8145 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6134 0.7971 0.1264 0.1917 0.6853 0.1446 0.6744 0.7676 0.6231 0.8057 0.1913 0.8078 0.6762 0.1440 0.7377 0.8019 0.7352 0 1 0 2 0 3 1 6 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005927660 -457.636142886326 -0.52703 0.10052 -0.42650 1.89259 -0.26033 1.63226 0.48123 0.00454 0.48577 1.75560 4.46238 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:-.7029,.7671,1.795;-1.3672,.1787,1.3409;-1.0448,.9708,2.6661;-.0949,1.8036,.4477;.0209,-.9842,-1.62;1.9878,.675,.4745;-2.2767,-.7242,.348;-1.746,-.6753,-.4939;1.4014,-1.9171,-1.0278;2.1721,-1.9712,-1.5939;-3.1511,-.403,.1227;1.6765,-1.3871,-.2513;-.7189,-.3525,-1.7431;-.342,.5112,-1.5233;.3723,2.0404,-.3751;.1939,2.9664,-.5407;1.9857,-.1415,.9853;1.1696,-.0697,1.5001; 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 299.0528873500 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 3.121e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 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:-.7029,.7671,1.795;-1.3672,.1787,1.3409;-1.0448,.9708,2.6661;-.0949,1.8036,.4477;.0209,-.9842,-1.62;1.9878,.675,.4745;-2.2767,-.7242,.348;-1.746,-.6753,-.4939;1.4014,-1.9171,-1.0278;2.1721,-1.9712,-1.5939;-3.1511,-.403,.1227;1.6765,-1.3871,-.2513;-.7189,-.3525,-1.7431;-.342,.5112,-1.5233;.3723,2.0404,-.3751;.1939,2.9664,-.5407;1.9857,-.1415,.9853;1.1696,-.0697,1.5001; -457.67811352 299.05288735 -756.73100087 -1226.66006543 469.92906456 -912.63700496 454.95889144 2.00597685 29.999983860941 29.999983860941 59.999967721881 -30.067919268158 -2.676445870473 -32.744365138631 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 -530.4109 -530.3834 -530.0810 -529.9537 -529.7685 -529.5255 -30.6313 -30.2537 -30.1597 -29.9558 -29.6915 -29.2789 -16.7640 -16.3227 -15.8050 -15.7964 -15.7598 -15.3951 -13.1827 -12.7831 -12.2654 -11.8931 -11.8328 -11.1233 -10.3533 -10.2263 -9.8822 -9.8410 -9.5259 -9.3816 2.6293 3.9076 4.1098 4.4080 5.3731 6.2536 7.0416 7.7037 8.6632 8.8522 9.4443 10.0677 22.2745 22.9390 23.1264 23.8442 24.2048 24.6937 25.1184 25.4416 25.5876 26.1996 26.4414 27.2029 27.5216 27.6320 28.0486 28.8906 28.9993 29.9515 30.9177 31.4582 31.5842 32.0134 32.5790 33.2796 33.9161 34.9608 35.4253 35.7763 37.8736 38.4874 46.1696 47.4538 48.2611 48.3184 48.5402 48.5907 48.7184 48.7780 48.8101 48.9177 48.9296 49.1160 49.2682 49.2700 49.4638 49.6899 49.9191 51.7009 52.3118 52.8158 53.6505 54.0263 54.2543 54.8316 65.6664 67.9465 68.8240 69.3766 69.6370 70.2803 72.9218 73.6792 74.5260 74.9001 75.2740 76.5560 687.0700 688.6678 691.5396 693.5984 694.5215 696.3209 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 -0.893444 0.466216 0.426546 0.447977 0.454372 0.432148 -0.876571 0.461902 -0.864855 0.415151 0.416659 0.449061 -0.897724 0.429598 -0.873997 0.422347 -0.858091 0.442703 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 8.8934 0.5338 0.5735 0.5520 0.5456 0.5679 8.8766 0.5381 8.8649 0.5848 0.5833 0.5509 8.8977 0.5704 8.8740 0.5777 8.8581 0.5573 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 -0.8934 0.4662 0.4265 0.4480 0.4544 0.4321 -0.8766 0.4619 -0.8649 0.4152 0.4167 0.4491 -0.8977 0.4296 -0.8740 0.4223 -0.8581 0.4427 1.6502 0.8083 0.8007 0.8177 0.8181 0.8125 1.6547 0.8133 1.6587 0.8078 0.8068 0.8216 1.6502 0.8290 1.6463 0.8039 1.6807 0.8144 1.6502 0.8083 0.8007 0.8177 0.8181 0.8125 1.6547 0.8133 1.6587 0.8078 0.8068 0.8216 1.6502 0.8290 1.6463 0.8039 1.6807 0.8144 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6136 0.7971 0.1265 0.1917 0.6852 0.1449 0.6741 0.7670 0.6232 0.8057 0.1912 0.8077 0.6761 0.1443 0.7382 0.8018 0.7356 0 1 0 2 0 3 1 6 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005927959 -457.636144811773 -0.53842 0.10243 -0.43599 1.89008 -0.26005 1.63004 0.46982 0.00526 0.47508 1.75294 4.45563 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:-.7029,.7671,1.795;-1.3672,.1787,1.3409;-1.0448,.9708,2.6661;-.0949,1.8036,.4477;.0209,-.9842,-1.62;1.9878,.675,.4745;-2.2767,-.7242,.348;-1.746,-.6753,-.4939;1.4014,-1.9171,-1.0278;2.1721,-1.9712,-1.5939;-3.1511,-.403,.1227;1.6765,-1.3871,-.2513;-.7189,-.3525,-1.7431;-.342,.5112,-1.5233;.3723,2.0404,-.3751;.1939,2.9664,-.5407;1.9857,-.1415,.9853;1.1696,-.0697,1.5001; 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 299.0528873500 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 3.121e-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:-.7029,.7671,1.795;-1.3672,.1787,1.3409;-1.0448,.9708,2.6661;-.0949,1.8036,.4477;.0209,-.9842,-1.62;1.9878,.675,.4745;-2.2767,-.7242,.348;-1.746,-.6753,-.4939;1.4014,-1.9171,-1.0278;2.1721,-1.9712,-1.5939;-3.1511,-.403,.1227;1.6765,-1.3871,-.2513;-.7189,-.3525,-1.7431;-.342,.5112,-1.5233;.3723,2.0404,-.3751;.1939,2.9664,-.5407;1.9857,-.1415,.9853;1.1696,-.0697,1.5001; 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