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:1.2811,1.3986,-1.0745;1.9339,1.909,-1.558;.9537,1.9739,-.3412;-.4301,.6021,-1.6688;-1.5286,.6602,1.2637;-1.0014,-.1697,1.4731;-.1659,-1.5071,1.6634;.7364,-1.3168,1.3223;-2.2798,.6583,1.8595;-.5006,-2.1223,.9972;-1.2677,.1203,-1.5957;-1.5966,.3539,-.7149;2.036,-1.1012,.0899;1.6066,-1.6979,-.5363;1.9023,-.2177,-.2901;-.3798,-2.3936,-1.1189;-.7095,-3.0315,-1.752;-.7526,-1.5225,-1.3804;.1371,2.7546,.9111;-.4168,3.4727,.5989;-.4848,2.045,1.1846; 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 395.5085297943 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 3.042e-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 0.004 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:1.2811,1.3986,-1.0745;1.9339,1.909,-1.558;.9537,1.9739,-.3412;-.4301,.6021,-1.6688;-1.5286,.6602,1.2637;-1.0014,-.1697,1.4731;-.1659,-1.5071,1.6634;.7364,-1.3168,1.3223;-2.2798,.6583,1.8595;-.5006,-2.1223,.9972;-1.2677,.1203,-1.5957;-1.5966,.3539,-.7149;2.036,-1.1012,.0899;1.6066,-1.6979,-.5363;1.9023,-.2177,-.2901;-.3798,-2.3936,-1.1189;-.7095,-3.0315,-1.752;-.7526,-1.5225,-1.3804;.1371,2.7546,.9111;-.4168,3.4727,.5989;-.4848,2.045,1.1846; -533.96933378 395.50852979 -929.47786357 -1524.16289307 594.68502950 -1064.72277107 530.75343729 2.00605912 34.999982634574 34.999982634574 69.999965269149 -35.075074525600 -3.124596190305 -38.199670715904 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 -530.5116 -530.4984 -530.4126 -529.9469 -529.8946 -529.8614 -529.5881 -30.7845 -30.4807 -30.2465 -30.0225 -29.8968 -29.5780 -29.4261 -16.6941 -16.4651 -16.2368 -15.9579 -15.7406 -15.5196 -15.3977 -13.6099 -12.9189 -12.6230 -12.0511 -11.9645 -11.8133 -11.0982 -10.3921 -10.3885 -10.1534 -9.8502 -9.7879 -9.7278 -9.3412 2.5155 3.6950 3.7606 4.3327 5.5218 5.7768 6.1393 7.4379 7.8458 8.2681 8.5844 9.1122 9.4292 9.9577 21.7624 22.6296 23.0514 23.5264 24.0616 24.1817 24.2257 25.1032 25.3172 25.5820 26.0331 26.4764 26.8625 27.0426 27.9502 27.9945 28.2773 28.8073 29.1993 29.6363 29.9052 30.8329 31.2376 31.5529 32.0221 32.4941 33.0346 33.6271 33.7921 34.5607 35.2504 36.3591 36.8187 38.2250 38.3816 46.2774 47.5580 47.9007 48.0198 48.1249 48.3484 48.4786 48.5167 48.5664 48.6631 48.8663 48.9814 49.0513 49.1180 49.1899 49.2824 49.3766 49.4592 49.9768 50.7054 51.0118 52.7026 53.0398 53.3258 53.5189 54.4026 54.4802 55.2784 66.1916 67.0029 68.2361 68.5556 69.6728 69.8825 70.2556 73.3601 73.6454 73.9767 74.6207 74.7990 75.1720 76.8149 686.6999 689.1136 690.4699 693.7335 694.3334 694.6274 695.9235 -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 -0.881759 0.428296 0.460853 0.440832 -0.894978 0.468674 -0.882744 0.455328 0.428681 0.438020 -0.880811 0.436365 -0.875121 0.428794 0.439243 -0.891385 0.417930 0.446826 -0.862817 0.419000 0.460774 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 8.8818 0.5717 0.5391 0.5592 8.8950 0.5313 8.8827 0.5447 0.5713 0.5620 8.8808 0.5636 8.8751 0.5712 0.5608 8.8914 0.5821 0.5532 8.8628 0.5810 0.5392 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 -0.8818 0.4283 0.4609 0.4408 -0.8950 0.4687 -0.8827 0.4553 0.4287 0.4380 -0.8808 0.4364 -0.8751 0.4288 0.4392 -0.8914 0.4179 0.4468 -0.8628 0.4190 0.4608 1.6694 0.7986 0.8118 0.8199 1.6627 0.8079 1.6788 0.8170 0.7983 0.8152 1.6611 0.8235 1.6623 0.8213 0.8249 1.6255 0.8072 0.8267 1.6710 0.8046 0.8089 1.6694 0.7986 0.8118 0.8199 1.6627 0.8079 1.6788 0.8170 0.7983 0.8152 1.6611 0.8235 1.6623 0.8213 0.8249 1.6255 0.8072 0.8267 1.6710 0.8046 0.8089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7956 0.6380 0.1077 0.1713 0.7263 0.5914 0.7950 0.1439 0.2128 0.6723 0.7471 0.1496 0.7302 0.1626 0.7580 0.7167 0.8050 0.6613 0.8047 0.6645 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007595759 -533.917330197953 -1.05200 0.14683 -0.90518 0.89300 0.05690 0.94990 -0.90238 0.23277 -0.66961 1.47310 3.74433 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:1.2823,1.398,-1.0735;1.93,1.9088,-1.5617;.9526,1.9753,-.3426;-.4285,.602,-1.6665;-1.5297,.6604,1.2646;-1.0031,-.1705,1.4734;-.1664,-1.5058,1.6626;.7367,-1.3179,1.3231;-2.2803,.6597,1.8612;-.5007,-2.1214,.9963;-1.2655,.119,-1.5958;-1.598,.3539,-.7169;2.0374,-1.1006,.0907;1.6078,-1.6978,-.5338;1.9026,-.218,-.2907;-.3786,-2.3938,-1.121;-.71,-3.0316,-1.7533;-.7537,-1.5227,-1.3799;.1379,2.7533,.9114;-.4144,3.4728,.6003;-.4856,2.045,1.1848; 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 395.5182798877 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 3.040e-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 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:1.2823,1.398,-1.0735;1.93,1.9088,-1.5617;.9526,1.9753,-.3426;-.4285,.602,-1.6665;-1.5297,.6604,1.2646;-1.0031,-.1705,1.4734;-.1664,-1.5058,1.6626;.7367,-1.3179,1.3231;-2.2803,.6597,1.8612;-.5007,-2.1214,.9963;-1.2655,.119,-1.5958;-1.598,.3539,-.7169;2.0374,-1.1006,.0907;1.6078,-1.6978,-.5338;1.9026,-.218,-.2907;-.3786,-2.3938,-1.121;-.71,-3.0316,-1.7533;-.7537,-1.5227,-1.3799;.1379,2.7533,.9114;-.4144,3.4728,.6003;-.4856,2.045,1.1848; -533.96930760 395.51827989 -929.48758749 -1524.18329211 594.69570462 -1064.72575994 530.75645234 2.00605335 34.999984512463 34.999984512463 69.999969024926 -35.075541997177 -3.124638996317 -38.200180993494 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 -530.5067 -530.4958 -530.4129 -529.9485 -529.8985 -529.8558 -529.5795 -30.7849 -30.4793 -30.2487 -30.0239 -29.8964 -29.5759 -29.4275 -16.6959 -16.4649 -16.2394 -15.9559 -15.7432 -15.5204 -15.3969 -13.6081 -12.9189 -12.6225 -12.0514 -11.9641 -11.8098 -11.0958 -10.3909 -10.3854 -10.1553 -9.8494 -9.7885 -9.7275 -9.3383 2.5187 3.6969 3.7653 4.3353 5.5249 5.7745 6.1424 7.4449 7.8448 8.2682 8.5880 9.1217 9.4361 9.9618 21.7590 22.6287 23.0510 23.5309 24.0716 24.1823 24.2272 25.0984 25.3129 25.5854 26.0369 26.4706 26.8623 27.0473 27.9474 27.9980 28.2778 28.8128 29.1920 29.6422 29.9072 30.8345 31.2431 31.5532 32.0207 32.4959 33.0437 33.6267 33.7939 34.5643 35.2520 36.3647 36.8108 38.2148 38.3816 46.2766 47.5602 47.9027 48.0234 48.1234 48.3486 48.4794 48.5142 48.5666 48.6647 48.8645 48.9831 49.0503 49.1236 49.1898 49.2809 49.3795 49.4631 49.9784 50.7045 51.0094 52.7085 53.0318 53.3276 53.5240 54.3993 54.4817 55.2857 66.2029 66.9984 68.2506 68.5769 69.7038 69.9019 70.2721 73.3467 73.6437 73.9623 74.6421 74.8284 75.2010 76.8360 686.6996 689.1205 690.4732 693.7382 694.3446 694.6380 695.9262 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 -0.881792 0.428338 0.460905 0.440833 -0.895132 0.468801 -0.882655 0.455412 0.428535 0.437938 -0.880732 0.436313 -0.875256 0.428768 0.439471 -0.891595 0.417855 0.446981 -0.862716 0.418941 0.460786 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 8.8818 0.5717 0.5391 0.5592 8.8951 0.5312 8.8827 0.5446 0.5715 0.5621 8.8807 0.5637 8.8753 0.5712 0.5605 8.8916 0.5821 0.5530 8.8627 0.5811 0.5392 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 -0.8818 0.4283 0.4609 0.4408 -0.8951 0.4688 -0.8827 0.4554 0.4285 0.4379 -0.8807 0.4363 -0.8753 0.4288 0.4395 -0.8916 0.4179 0.4470 -0.8627 0.4189 0.4608 1.6694 0.7986 0.8117 0.8200 1.6624 0.8077 1.6788 0.8170 0.7984 0.8152 1.6612 0.8234 1.6622 0.8212 0.8247 1.6251 0.8073 0.8265 1.6711 0.8046 0.8089 1.6694 0.7986 0.8117 0.8200 1.6624 0.8077 1.6788 0.8170 0.7984 0.8152 1.6612 0.8234 1.6622 0.8212 0.8247 1.6251 0.8073 0.8265 1.6711 0.8046 0.8089 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7956 0.6377 0.1076 0.1715 0.7260 0.5912 0.7951 0.1441 0.2127 0.6724 0.7471 0.1495 0.7306 0.1626 0.7582 0.7166 0.8050 0.6610 0.8047 0.6644 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007594581 -533.917334693199 -1.06502 0.14975 -0.91527 0.89619 0.05782 0.95401 -0.90239 0.23286 -0.66952 1.48193 3.76676 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:1.2823,1.398,-1.0735;1.93,1.9088,-1.5617;.9526,1.9753,-.3426;-.4285,.602,-1.6665;-1.5297,.6604,1.2646;-1.0031,-.1705,1.4734;-.1664,-1.5058,1.6626;.7367,-1.3179,1.3231;-2.2803,.6597,1.8612;-.5007,-2.1214,.9963;-1.2655,.119,-1.5958;-1.598,.3539,-.7169;2.0374,-1.1006,.0907;1.6078,-1.6978,-.5338;1.9026,-.218,-.2907;-.3786,-2.3938,-1.121;-.71,-3.0316,-1.7533;-.7537,-1.5227,-1.3799;.1379,2.7533,.9114;-.4144,3.4728,.6003;-.4856,2.045,1.1848; 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 395.5182798877 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 3.040e-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:1.2823,1.398,-1.0735;1.93,1.9088,-1.5617;.9526,1.9753,-.3426;-.4285,.602,-1.6665;-1.5297,.6604,1.2646;-1.0031,-.1705,1.4734;-.1664,-1.5058,1.6626;.7367,-1.3179,1.3231;-2.2803,.6597,1.8612;-.5007,-2.1214,.9963;-1.2655,.119,-1.5958;-1.598,.3539,-.7169;2.0374,-1.1006,.0907;1.6078,-1.6978,-.5338;1.9026,-.218,-.2907;-.3786,-2.3938,-1.121;-.71,-3.0316,-1.7533;-.7537,-1.5227,-1.3799;.1379,2.7533,.9114;-.4144,3.4728,.6003;-.4856,2.045,1.1848; 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