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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.025,1.7249,-.712;-.9066,1.5998,.2367;-.1235,1.7623,-1.0673;2.04,1.1255,-.5287;-1.9736,-1.3742,1.4307;-1.9832,-1.2673,.4337;-1.7189,-.9528,-1.1255;-1.6301,.0201,-1.1405;-1.6955,-2.2773,1.5929;-.8201,-1.274,-1.3173;1.7762,1.5091,-1.3837;2.3183,2.2878,-1.5158;1.0495,-1.5255,-1.3888;1.3928,-1.2254,-.5364;1.3359,-.8423,-2.0007;-.3391,.5195,2.0428;-.5811,.9161,2.88;-.9755,-.2404,1.8795;2.0018,.0435,.938;1.1791,.2371,1.4514;2.6796,-.2075,1.5672; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.7615766746 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 2.805e-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 0.013 sec Total time needed 0.026 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.025,1.7249,-.712;-.9066,1.5998,.2367;-.1235,1.7623,-1.0673;2.04,1.1255,-.5287;-1.9736,-1.3742,1.4307;-1.9832,-1.2673,.4337;-1.7189,-.9528,-1.1255;-1.6301,.0201,-1.1405;-1.6955,-2.2773,1.5929;-.8201,-1.274,-1.3173;1.7762,1.5091,-1.3837;2.3183,2.2878,-1.5158;1.0495,-1.5255,-1.3888;1.3928,-1.2254,-.5364;1.3359,-.8423,-2.0007;-.3391,.5195,2.0428;-.5811,.9161,2.88;-.9755,-.2404,1.8795;2.0018,.0435,.938;1.1791,.2371,1.4514;2.6796,-.2075,1.5672; -533.96329727 393.76157667 -927.72487395 -1520.64815806 592.92328411 -1064.73418804 530.77089076 2.00601466 35.000002271078 35.000002271078 70.000004542156 -35.078318474078 -3.123867274274 -38.202185748352 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7835 -530.5660 -530.4258 -529.9932 -529.9928 -529.5584 -529.3535 -30.9309 -30.5253 -30.3395 -30.0567 -29.8728 -29.6021 -29.1241 -17.0284 -16.6389 -16.4577 -15.8700 -15.7800 -15.4557 -15.1700 -13.5963 -12.8366 -12.6003 -12.0229 -11.8947 -11.7925 -11.1853 -10.6655 -10.4459 -10.1856 -9.9315 -9.7353 -9.4275 -9.1251 2.3403 3.4960 3.8853 4.3133 4.8843 5.4885 6.9367 6.9682 7.6791 8.1314 8.7043 9.3210 9.4244 10.3016 22.2647 22.6862 23.0553 23.2510 23.8754 23.9370 24.3439 24.7421 25.0964 25.7794 25.9757 26.4442 26.8628 27.0411 27.2487 27.9365 28.1375 28.5499 29.0361 29.3653 29.9862 30.6592 31.2565 31.6958 31.7716 32.3634 32.8279 33.3693 33.6442 34.2652 35.6119 36.2052 37.4474 37.9006 38.9534 46.0490 47.5746 47.9616 48.0964 48.2250 48.3337 48.4247 48.5564 48.6267 48.6619 48.7992 48.9756 48.9813 49.0169 49.2756 49.3339 49.5630 49.6643 49.9836 50.6372 51.4373 52.3460 52.9357 53.2189 53.8478 54.0372 54.4915 55.5488 66.1611 67.0270 68.4951 69.1849 69.5963 69.7710 70.1176 73.1183 73.4303 74.1408 74.6857 75.0808 75.8010 77.5218 686.7221 689.1376 690.6530 692.5159 694.0816 694.8969 696.6535 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.873847 0.420195 0.435628 0.448853 -0.880342 0.465818 -0.899411 0.444892 0.418648 0.438819 -0.869485 0.423144 -0.855095 0.433696 0.430928 -0.896438 0.429721 0.470741 -0.886755 0.471001 0.429291 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8738 0.5798 0.5644 0.5511 8.8803 0.5342 8.8994 0.5551 0.5814 0.5612 8.8695 0.5769 8.8551 0.5663 0.5691 8.8964 0.5703 0.5293 8.8868 0.5290 0.5707 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8738 0.4202 0.4356 0.4489 -0.8803 0.4658 -0.8994 0.4449 0.4186 0.4388 -0.8695 0.4231 -0.8551 0.4337 0.4309 -0.8964 0.4297 0.4707 -0.8868 0.4710 0.4293 1.6526 0.8305 0.8276 0.8145 1.6558 0.8106 1.6552 0.8245 0.8055 0.8285 1.6519 0.8029 1.6712 0.8242 0.8062 1.6515 0.7977 0.8050 1.6607 0.8007 0.7983 1.6526 0.8305 0.8276 0.8145 1.6558 0.8106 1.6552 0.8245 0.8055 0.8285 1.6519 0.8029 1.6712 0.8242 0.8062 1.6515 0.7977 0.8050 1.6607 0.8007 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7599 0.7234 0.1318 0.1041 0.6942 0.1144 0.6062 0.8036 0.2101 0.2048 0.6935 0.7062 0.1209 0.8013 0.7378 0.7816 0.7941 0.5906 0.1619 0.6342 0.7952 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007493168 -533.913691027569 2.23774 -0.19575 2.04199 0.60372 -0.11485 0.48887 1.94072 -0.17282 1.76791 2.74485 6.97687 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.022,1.7245,-.7139;-.9059,1.6,.2349;-.1194,1.7618,-1.0656;2.0423,1.1275,-.5285;-1.9752,-1.3738,1.4294;-1.9817,-1.2726,.4316;-1.7196,-.9522,-1.1263;-1.6282,.0206,-1.1385;-1.7016,-2.2772,1.5973;-.8201,-1.2744,-1.3144;1.7737,1.5118,-1.3812;2.3167,2.2888,-1.5181;1.0471,-1.525,-1.3886;1.3928,-1.2265,-.5368;1.3349,-.8413,-1.9998;-.34,.5206,2.0416;-.581,.9158,2.8805;-.9747,-.2408,1.8776;2.0022,.0456,.9381;1.178,.2284,1.4523;2.6829,-.2028,1.5646; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.8218084520 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 2.810e-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 0.017 sec Total time needed 0.022 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.022,1.7245,-.7139;-.9059,1.6,.2349;-.1194,1.7618,-1.0656;2.0423,1.1275,-.5285;-1.9752,-1.3738,1.4294;-1.9817,-1.2726,.4316;-1.7196,-.9522,-1.1263;-1.6282,.0206,-1.1385;-1.7016,-2.2772,1.5973;-.8201,-1.2744,-1.3144;1.7737,1.5118,-1.3812;2.3167,2.2888,-1.5181;1.0471,-1.525,-1.3886;1.3928,-1.2265,-.5368;1.3349,-.8413,-1.9998;-.34,.5206,2.0416;-.581,.9158,2.8805;-.9747,-.2408,1.8776;2.0022,.0456,.9381;1.178,.2284,1.4523;2.6829,-.2028,1.5646; -533.96334751 393.82180845 -927.78515596 -1520.77288599 592.98773003 -1064.73630836 530.77296086 2.00601083 35.000002955143 35.000002955143 70.000005910287 -35.078566619774 -3.123928051023 -38.202494670798 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7813 -530.5681 -530.4244 -530.0010 -529.9929 -529.5429 -529.3479 -30.9309 -30.5234 -30.3430 -30.0613 -29.8718 -29.5953 -29.1179 -17.0325 -16.6373 -16.4653 -15.8664 -15.7795 -15.4483 -15.1622 -13.5884 -12.8351 -12.6039 -12.0208 -11.8989 -11.7893 -11.1827 -10.6634 -10.4467 -10.1858 -9.9294 -9.7386 -9.4174 -9.1214 2.3428 3.4950 3.8886 4.3125 4.8789 5.5020 6.9339 6.9680 7.6846 8.1435 8.7180 9.3323 9.4362 10.2991 22.2649 22.6961 23.0597 23.2391 23.8812 23.9409 24.3378 24.7421 25.0963 25.7781 25.9722 26.4522 26.8542 27.0387 27.2572 27.9410 28.1303 28.5597 29.0512 29.3796 29.9957 30.6762 31.2681 31.6669 31.7847 32.3670 32.8185 33.3657 33.6628 34.2619 35.6224 36.2087 37.4470 37.8982 38.9836 46.0478 47.5837 47.9686 48.0916 48.2384 48.3307 48.4228 48.5621 48.6189 48.6620 48.7957 48.9746 48.9787 49.0159 49.2802 49.3460 49.5667 49.6682 49.9848 50.6437 51.4392 52.3551 52.9484 53.2180 53.8427 54.0341 54.4965 55.5552 66.1435 67.0735 68.5013 69.2163 69.5996 69.7822 70.1457 73.1116 73.4342 74.1920 74.7104 75.0900 75.7745 77.4880 686.7225 689.1353 690.6560 692.5408 694.0948 694.9174 696.6644 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.874193 0.420199 0.435977 0.449076 -0.880343 0.465632 -0.899461 0.444897 0.418434 0.438807 -0.869401 0.423251 -0.854775 0.433526 0.430948 -0.896256 0.429767 0.470586 -0.886799 0.470926 0.429201 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8742 0.5798 0.5640 0.5509 8.8803 0.5344 8.8995 0.5551 0.5816 0.5612 8.8694 0.5767 8.8548 0.5665 0.5691 8.8963 0.5702 0.5294 8.8868 0.5291 0.5708 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8742 0.4202 0.4360 0.4491 -0.8803 0.4656 -0.8995 0.4449 0.4184 0.4388 -0.8694 0.4233 -0.8548 0.4335 0.4309 -0.8963 0.4298 0.4706 -0.8868 0.4709 0.4292 1.6525 0.8304 0.8275 0.8143 1.6555 0.8107 1.6553 0.8246 0.8056 0.8285 1.6523 0.8028 1.6716 0.8242 0.8062 1.6517 0.7977 0.8051 1.6604 0.8009 0.7983 1.6525 0.8304 0.8275 0.8143 1.6555 0.8107 1.6553 0.8246 0.8056 0.8285 1.6523 0.8028 1.6716 0.8242 0.8062 1.6517 0.7977 0.8051 1.6604 0.8009 0.7983 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7601 0.7226 0.1323 0.1047 0.6941 0.1144 0.6059 0.8037 0.2099 0.2052 0.6932 0.7060 0.1210 0.8012 0.7381 0.7816 0.7941 0.5908 0.1621 0.6342 0.7953 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007494680 -533.913705414517 2.24940 -0.19422 2.05518 0.58634 -0.11039 0.47595 1.94683 -0.17534 1.77149 2.75472 7.00193 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0162,1.7216,-.7182;-.9041,1.6023,.2313;-.1115,1.7592,-1.0642;2.0405,1.1338,-.5244;-1.9776,-1.3749,1.4287;-1.9844,-1.2735,.4306;-1.7187,-.9528,-1.1256;-1.6254,.02,-1.1373;-1.7106,-2.2799,1.5978;-.8188,-1.2753,-1.3121;1.7723,1.5133,-1.3787;2.313,2.2909,-1.5204;1.0446,-1.5262,-1.3887;1.3924,-1.229,-.5375;1.3295,-.8389,-1.9979;-.3386,.5167,2.0439;-.5798,.9146,2.8822;-.9766,-.2413,1.8773;2.0023,.0402,.9365;1.181,.2329,1.4507;2.6878,-.1949,1.5622; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.8898836655 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 2.812e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0162,1.7216,-.7182;-.9041,1.6023,.2313;-.1115,1.7592,-1.0642;2.0405,1.1338,-.5244;-1.9776,-1.3749,1.4287;-1.9844,-1.2735,.4306;-1.7187,-.9528,-1.1256;-1.6254,.02,-1.1373;-1.7106,-2.2799,1.5978;-.8188,-1.2753,-1.3121;1.7723,1.5133,-1.3787;2.313,2.2909,-1.5204;1.0446,-1.5262,-1.3887;1.3924,-1.229,-.5375;1.3295,-.8389,-1.9979;-.3386,.5167,2.0439;-.5798,.9146,2.8822;-.9766,-.2413,1.8773;2.0023,.0402,.9365;1.181,.2329,1.4507;2.6878,-.1949,1.5622; -533.96340283 393.88988367 -927.85328650 -1520.91567873 593.06239224 -1064.73769936 530.77429653 2.00600840 35.000003680287 35.000003680287 70.000007360575 -35.078828138055 -3.124007363195 -38.202835501250 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7835 -530.5526 -530.4462 -529.9961 -529.9753 -529.5474 -529.3343 -30.9301 -30.5201 -30.3544 -30.0559 -29.8574 -29.6003 -29.1068 -17.0410 -16.6365 -16.4818 -15.8552 -15.7667 -15.4512 -15.1475 -13.5796 -12.8264 -12.6192 -12.0100 -11.8963 -11.7944 -11.1789 -10.6696 -10.4342 -10.2008 -9.9156 -9.7309 -9.4147 -9.1130 2.3446 3.4939 3.8916 4.3188 4.8813 5.5009 6.9412 6.9752 7.6713 8.1608 8.7231 9.3488 9.4564 10.3110 22.2588 22.7019 23.0610 23.2302 23.8856 23.9532 24.3245 24.7350 25.0934 25.7642 25.9579 26.4546 26.8495 27.0360 27.2523 27.9409 28.1417 28.5716 29.0630 29.4004 30.0055 30.6961 31.2700 31.6904 31.7999 32.3673 32.8262 33.3544 33.6744 34.2628 35.6379 36.2303 37.4305 37.8931 38.9799 46.0533 47.5805 47.9736 48.0926 48.2419 48.3377 48.4176 48.5748 48.6079 48.6752 48.7886 48.9787 48.9856 49.0266 49.2790 49.3498 49.5732 49.6684 49.9966 50.6399 51.4311 52.3720 52.9518 53.2281 53.8430 54.0082 54.5136 55.5615 66.1518 67.1113 68.4614 69.2437 69.6065 69.7746 70.1733 73.1067 73.4500 74.2377 74.6810 75.1131 75.8035 77.5086 686.7240 689.1522 690.6332 692.5706 694.1016 694.9438 696.6751 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.874303 0.419686 0.436296 0.448975 -0.880883 0.465681 -0.899754 0.444892 0.418512 0.438834 -0.869175 0.423631 -0.854638 0.434107 0.430724 -0.896472 0.429422 0.470855 -0.886813 0.471061 0.429363 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8743 0.5803 0.5637 0.5510 8.8809 0.5343 8.8998 0.5551 0.5815 0.5612 8.8692 0.5764 8.8546 0.5659 0.5693 8.8965 0.5706 0.5291 8.8868 0.5289 0.5706 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8743 0.4197 0.4363 0.4490 -0.8809 0.4657 -0.8998 0.4449 0.4185 0.4388 -0.8692 0.4236 -0.8546 0.4341 0.4307 -0.8965 0.4294 0.4709 -0.8868 0.4711 0.4294 1.6524 0.8306 0.8275 0.8145 1.6548 0.8106 1.6551 0.8246 0.8056 0.8285 1.6530 0.8025 1.6722 0.8236 0.8064 1.6510 0.7980 0.8050 1.6605 0.8009 0.7982 1.6524 0.8306 0.8275 0.8145 1.6548 0.8106 1.6551 0.8246 0.8056 0.8285 1.6530 0.8025 1.6722 0.8236 0.8064 1.6510 0.7980 0.8050 1.6605 0.8009 0.7982 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7610 0.7213 0.1324 0.1061 0.6938 0.1149 0.6056 0.8036 0.2095 0.2054 0.6931 0.7055 0.1216 0.8008 0.7378 0.7818 0.7943 0.5910 0.1618 0.6343 0.7951 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007496193 -533.913713992487 2.24485 -0.18646 2.05839 0.61991 -0.11487 0.50504 1.94999 -0.17917 1.77082 2.76185 7.02007 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0149,1.7209,-.7187;-.9019,1.6016,.2309;-.1101,1.7553,-1.0664;2.0416,1.1338,-.5252;-1.9799,-1.374,1.4295;-1.9872,-1.2686,.4317;-1.7174,-.9536,-1.1241;-1.6233,.0192,-1.1395;-1.7162,-2.2805,1.5962;-.8179,-1.2768,-1.3122;1.7701,1.5162,-1.3776;2.3111,2.2934,-1.5206;1.0443,-1.5265,-1.3882;1.3923,-1.2299,-.5367;1.3262,-.8371,-1.9962;-.3389,.5159,2.0431;-.579,.9124,2.8818;-.975,-.2437,1.8782;2.0045,.0431,.9369;1.1816,.229,1.4513;2.6912,-.1911,1.5619; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.9041761720 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 2.814e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0149,1.7209,-.7187;-.9019,1.6016,.2309;-.1101,1.7553,-1.0664;2.0416,1.1338,-.5252;-1.9799,-1.374,1.4295;-1.9872,-1.2686,.4317;-1.7174,-.9536,-1.1241;-1.6233,.0192,-1.1395;-1.7162,-2.2805,1.5962;-.8179,-1.2768,-1.3122;1.7701,1.5162,-1.3776;2.3111,2.2934,-1.5206;1.0443,-1.5265,-1.3882;1.3923,-1.2299,-.5367;1.3262,-.8371,-1.9962;-.3389,.5159,2.0431;-.579,.9124,2.8818;-.975,-.2437,1.8782;2.0045,.0431,.9369;1.1816,.229,1.4513;2.6912,-.1911,1.5619; -533.96343058 393.90417617 -927.86760675 -1520.94523416 593.07762741 -1064.73633759 530.77290702 2.00601109 35.000006072565 35.000006072565 70.000012145131 -35.078724913817 -3.124032491516 -38.202757405333 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7847 -530.5504 -530.4447 -530.0059 -529.9709 -529.5402 -529.3363 -30.9295 -30.5202 -30.3531 -30.0636 -29.8572 -29.5894 -29.1049 -17.0411 -16.6386 -16.4848 -15.8570 -15.7731 -15.4432 -15.1466 -13.5785 -12.8271 -12.6197 -12.0149 -11.9006 -11.7849 -11.1768 -10.6686 -10.4351 -10.1979 -9.9135 -9.7379 -9.4102 -9.1096 2.3436 3.4965 3.8897 4.3224 4.8766 5.5104 6.9364 6.9675 7.6744 8.1654 8.7259 9.3476 9.4557 10.3153 22.2605 22.6971 23.0636 23.2282 23.8878 23.9505 24.3207 24.7310 25.0932 25.7646 25.9508 26.4553 26.8467 27.0375 27.2468 27.9467 28.1363 28.5669 29.0631 29.4049 30.0091 30.7011 31.2710 31.6704 31.8053 32.3707 32.8419 33.3574 33.6733 34.2595 35.6408 36.2277 37.4387 37.8928 38.9683 46.0543 47.5792 47.9762 48.0922 48.2441 48.3336 48.4167 48.5736 48.6031 48.6756 48.7887 48.9732 48.9853 49.0281 49.2847 49.3494 49.5752 49.6734 50.0025 50.6448 51.4289 52.3801 52.9475 53.2222 53.8424 54.0125 54.5084 55.5583 66.1307 67.1207 68.4685 69.2434 69.6050 69.7815 70.1738 73.0948 73.4342 74.2524 74.6938 75.1128 75.8019 77.5014 686.7245 689.1423 690.6389 692.5794 694.1046 694.9365 696.6772 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.874711 0.419763 0.436479 0.449189 -0.881034 0.465898 -0.899974 0.444840 0.418505 0.438866 -0.869338 0.423808 -0.854364 0.433954 0.430714 -0.896330 0.429479 0.470709 -0.886847 0.471023 0.429373 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8747 0.5802 0.5635 0.5508 8.8810 0.5341 8.9000 0.5552 0.5815 0.5611 8.8693 0.5762 8.8544 0.5660 0.5693 8.8963 0.5705 0.5293 8.8868 0.5290 0.5706 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8747 0.4198 0.4365 0.4492 -0.8810 0.4659 -0.9000 0.4448 0.4185 0.4389 -0.8693 0.4238 -0.8544 0.4340 0.4307 -0.8963 0.4295 0.4707 -0.8868 0.4710 0.4294 1.6521 0.8306 0.8274 0.8143 1.6547 0.8104 1.6548 0.8246 0.8057 0.8285 1.6531 0.8024 1.6725 0.8237 0.8064 1.6512 0.7979 0.8051 1.6604 0.8010 0.7982 1.6521 0.8306 0.8274 0.8143 1.6547 0.8104 1.6548 0.8246 0.8057 0.8285 1.6531 0.8024 1.6725 0.8237 0.8064 1.6512 0.7979 0.8051 1.6604 0.8010 0.7982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7609 0.7207 0.1326 0.1065 0.6935 0.1150 0.6055 0.8036 0.2096 0.2052 0.6929 0.7054 0.1217 0.8006 0.7381 0.7817 0.7943 0.5912 0.1619 0.6343 0.7951 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007497263 -533.913717311087 2.24518 -0.18430 2.06088 0.61008 -0.11333 0.49676 1.94220 -0.17835 1.76384 2.75774 7.00963 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0149,1.7209,-.7187;-.9019,1.6016,.2309;-.1101,1.7553,-1.0664;2.0416,1.1338,-.5252;-1.9799,-1.374,1.4295;-1.9872,-1.2686,.4317;-1.7174,-.9536,-1.1241;-1.6233,.0192,-1.1395;-1.7162,-2.2805,1.5962;-.8179,-1.2768,-1.3122;1.7701,1.5162,-1.3776;2.3111,2.2934,-1.5206;1.0443,-1.5265,-1.3882;1.3923,-1.2299,-.5367;1.3262,-.8371,-1.9962;-.3389,.5159,2.0431;-.579,.9124,2.8818;-.975,-.2437,1.8782;2.0045,.0431,.9369;1.1816,.229,1.4513;2.6912,-.1911,1.5619; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.9041761720 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 2.814e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0149,1.7209,-.7187;-.9019,1.6016,.2309;-.1101,1.7553,-1.0664;2.0416,1.1338,-.5252;-1.9799,-1.374,1.4295;-1.9872,-1.2686,.4317;-1.7174,-.9536,-1.1241;-1.6233,.0192,-1.1395;-1.7162,-2.2805,1.5962;-.8179,-1.2768,-1.3122;1.7701,1.5162,-1.3776;2.3111,2.2934,-1.5206;1.0443,-1.5265,-1.3882;1.3923,-1.2299,-.5367;1.3262,-.8371,-1.9962;-.3389,.5159,2.0431;-.579,.9124,2.8818;-.975,-.2437,1.8782;2.0045,.0431,.9369;1.1816,.229,1.4513;2.6912,-.1911,1.5619; 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