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:-.9767,1.5737,-.7214;-.8487,1.5917,.2364;-.0733,1.6799,-1.1032;2.1097,1.5496,-.846;-1.9863,-1.3882,1.5511;-1.9649,-1.3123,.5688;-1.5629,-.9229,-1.056;-1.386,.0661,-.9969;-1.5799,-2.2351,1.7477;-2.2105,-1.0443,-1.7522;1.5708,1.4981,-1.642;1.5593,.5392,-1.834;1.3389,-1.2762,-1.4935;1.6228,-1.1335,-.5804;.3758,-1.3501,-1.4425;-.4284,.6873,2.0734;-.6705,1.1329,2.8864;-1.0347,-.091,1.9758;2.0231,-.0412,1.0628;1.2021,.2482,1.5017;2.6226,-.3085,1.7576; 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 394.2204698235 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 3.050e-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 0.011 sec Total time needed 0.016 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:-.9767,1.5737,-.7214;-.8487,1.5917,.2364;-.0733,1.6799,-1.1032;2.1097,1.5496,-.846;-1.9863,-1.3882,1.5511;-1.9649,-1.3123,.5688;-1.5629,-.9229,-1.056;-1.386,.0661,-.9969;-1.5799,-2.2351,1.7477;-2.2105,-1.0443,-1.7522;1.5708,1.4981,-1.642;1.5593,.5392,-1.834;1.3389,-1.2762,-1.4935;1.6228,-1.1335,-.5804;.3758,-1.3501,-1.4425;-.4284,.6873,2.0734;-.6705,1.1329,2.8864;-1.0347,-.091,1.9758;2.0231,-.0412,1.0628;1.2021,.2482,1.5017;2.6226,-.3085,1.7576; -533.96638524 394.22046982 -928.18685506 -1521.48289569 593.29604063 -1064.73236582 530.76598058 2.00602978 34.999958673319 34.999958673319 69.999917346638 -35.076147932346 -3.124323448574 -38.200471380920 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 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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 0.0000 -530.7032 -530.5118 -530.4513 -530.2223 -529.8321 -529.7192 -529.5252 -30.9056 -30.5286 -30.3206 -30.1377 -29.8824 -29.6117 -29.3238 -16.8783 -16.5471 -16.3088 -16.2029 -15.7333 -15.4673 -15.3415 -13.5512 -13.0705 -12.4622 -12.2346 -11.9240 -11.7448 -11.2085 -10.5574 -10.3575 -10.2858 -10.1059 -9.7754 -9.5272 -9.2505 2.4193 3.5782 3.7968 4.2498 4.9239 5.9251 6.1545 7.4605 7.8460 8.4255 8.6319 8.8857 9.4123 9.9773 22.0645 22.6483 22.9842 23.5096 23.7520 23.9425 24.4998 25.0880 25.4791 25.6123 26.0201 26.2253 26.4983 27.2029 27.5214 27.7703 28.0524 28.6083 28.8313 29.4094 30.0759 30.9459 31.4579 31.5150 31.9929 32.3260 33.2298 33.4561 33.7895 33.9191 35.3208 35.8996 36.7030 38.1297 38.8787 45.9711 47.0960 47.8529 48.1357 48.2005 48.3117 48.3786 48.4544 48.5779 48.6036 48.7559 48.8800 48.8887 49.0210 49.1641 49.2338 49.4384 49.6815 50.0138 50.3399 51.0153 52.5143 52.8381 53.1816 53.8857 54.1368 54.7120 55.0569 66.4148 67.7638 68.3788 68.9859 69.2097 69.7948 70.4200 73.3135 73.6389 74.0776 74.3913 75.0221 75.3843 76.6386 686.3556 688.7731 691.6410 692.9136 694.1142 694.7286 696.4379 -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 -0.891825 0.432444 0.454524 0.422925 -0.866379 0.460831 -0.891103 0.464650 0.422173 0.430573 -0.862666 0.444271 -0.876321 0.430097 0.429590 -0.886238 0.430144 0.463087 -0.880035 0.451438 0.417821 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 8.8918 0.5676 0.5455 0.5771 8.8664 0.5392 8.8911 0.5354 0.5778 0.5694 8.8627 0.5557 8.8763 0.5699 0.5704 8.8862 0.5699 0.5369 8.8800 0.5486 0.5822 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 -0.8918 0.4324 0.4545 0.4229 -0.8664 0.4608 -0.8911 0.4646 0.4222 0.4306 -0.8627 0.4443 -0.8763 0.4301 0.4296 -0.8862 0.4301 0.4631 -0.8800 0.4514 0.4178 1.6601 0.8223 0.8214 0.8144 1.6704 0.8104 1.6685 0.8100 0.8022 0.7969 1.6800 0.8262 1.6548 0.8275 0.8291 1.6625 0.7972 0.8108 1.6340 0.8175 0.8066 1.6601 0.8223 0.8214 0.8144 1.6704 0.8104 1.6685 0.8100 0.8022 0.7969 1.6800 0.8262 1.6548 0.8275 0.8291 1.6625 0.7972 0.8108 1.6340 0.8175 0.8066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7424 0.6555 0.2146 0.1664 0.7859 0.6562 0.8024 0.1804 0.1542 0.5908 0.7938 0.6895 0.1392 0.7385 0.7392 0.7944 0.6280 0.1272 0.6861 0.8056 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007517766 -533.915668911047 -0.19418 -0.13066 -0.32484 -0.77272 0.11045 -0.66227 2.13937 -0.20776 1.93162 2.06767 5.25561 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:-.976,1.5733,-.7204;-.8476,1.5926,.2373;-.0733,1.6804,-1.1031;2.1095,1.551,-.8503;-1.9849,-1.3878,1.5489;-1.9612,-1.3122,.567;-1.5634,-.923,-1.0585;-1.3891,.0661,-.9963;-1.5829,-2.2356,1.7479;-2.2134,-1.0436,-1.7532;1.5699,1.4974,-1.6446;1.5603,.5382,-1.8349;1.3393,-1.2745,-1.4915;1.6232,-1.1336,-.5774;.3765,-1.3516,-1.4419;-.4298,.6887,2.0737;-.6719,1.1326,2.8877;-1.0316,-.093,1.9779;2.0233,-.0388,1.0635;1.202,.2479,1.5041;2.6233,-.311,1.7578; 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 394.2211400667 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 3.052e-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 0.011 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:-.976,1.5733,-.7204;-.8476,1.5926,.2373;-.0733,1.6804,-1.1031;2.1095,1.551,-.8503;-1.9849,-1.3878,1.5489;-1.9612,-1.3122,.567;-1.5634,-.923,-1.0585;-1.3891,.0661,-.9963;-1.5829,-2.2356,1.7479;-2.2134,-1.0436,-1.7532;1.5699,1.4974,-1.6446;1.5603,.5382,-1.8349;1.3393,-1.2745,-1.4915;1.6232,-1.1336,-.5774;.3765,-1.3516,-1.4419;-.4298,.6887,2.0737;-.6719,1.1326,2.8877;-1.0316,-.093,1.9779;2.0233,-.0388,1.0635;1.202,.2479,1.5041;2.6233,-.311,1.7578; -533.96638112 394.22114007 -928.18752119 -1521.49447044 593.30694925 -1064.73183511 530.76545399 2.00603078 34.999957173289 34.999957173289 69.999914346578 -35.076159367555 -3.124317868883 -38.200477236437 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 -530.7008 -530.5009 -530.4486 -530.2327 -529.8225 -529.7023 -529.5282 -30.9044 -30.5243 -30.3162 -30.1331 -29.8774 -29.6057 -29.3184 -16.8788 -16.5477 -16.3007 -16.2013 -15.7269 -15.4668 -15.3365 -13.5458 -13.0645 -12.4561 -12.2333 -11.9201 -11.7398 -11.2027 -10.5544 -10.3553 -10.2836 -10.1056 -9.7690 -9.5210 -9.2442 2.4218 3.5761 3.7974 4.2515 4.9266 5.9239 6.1631 7.4576 7.8542 8.4326 8.6302 8.8909 9.4153 9.9826 22.0700 22.6519 22.9984 23.5087 23.7492 23.9490 24.5023 25.0919 25.4725 25.6147 26.0183 26.2297 26.4993 27.2023 27.5170 27.7698 28.0508 28.6168 28.8383 29.4110 30.0757 30.9397 31.4583 31.5208 31.9946 32.3303 33.2327 33.4503 33.7978 33.9143 35.3181 35.8944 36.6928 38.1295 38.8793 45.9781 47.0966 47.8569 48.1392 48.2040 48.3149 48.3815 48.4574 48.5790 48.6081 48.7585 48.8818 48.8951 49.0263 49.1652 49.2383 49.4401 49.6896 50.0132 50.3477 51.0215 52.5139 52.8484 53.1865 53.8839 54.1393 54.7135 55.0547 66.4241 67.7694 68.4179 68.9780 69.2174 69.7767 70.4014 73.3148 73.6453 74.0706 74.3953 75.0352 75.3816 76.6316 686.3641 688.7689 691.6427 692.9111 694.1083 694.7330 696.4405 -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 -0.892096 0.432597 0.454575 0.422850 -0.866573 0.460813 -0.891042 0.464835 0.422126 0.430522 -0.862780 0.444483 -0.876399 0.430013 0.429818 -0.886019 0.430101 0.462983 -0.879785 0.451354 0.417623 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 8.8921 0.5674 0.5454 0.5771 8.8666 0.5392 8.8910 0.5352 0.5779 0.5695 8.8628 0.5555 8.8764 0.5700 0.5702 8.8860 0.5699 0.5370 8.8798 0.5486 0.5824 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 -0.8921 0.4326 0.4546 0.4229 -0.8666 0.4608 -0.8910 0.4648 0.4221 0.4305 -0.8628 0.4445 -0.8764 0.4300 0.4298 -0.8860 0.4301 0.4630 -0.8798 0.4514 0.4176 1.6597 0.8222 0.8214 0.8143 1.6699 0.8105 1.6686 0.8098 0.8022 0.7970 1.6799 0.8260 1.6547 0.8276 0.8288 1.6627 0.7973 0.8108 1.6341 0.8175 0.8067 1.6597 0.8222 0.8214 0.8143 1.6699 0.8105 1.6686 0.8098 0.8022 0.7970 1.6799 0.8260 1.6547 0.8276 0.8288 1.6627 0.7973 0.8108 1.6341 0.8175 0.8067 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7423 0.6556 0.2143 0.1663 0.7861 0.6560 0.8024 0.1802 0.1545 0.5910 0.7938 0.6893 0.1392 0.7384 0.7391 0.7945 0.6282 0.1272 0.6861 0.8057 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007515490 -533.915668569106 -0.19399 -0.13058 -0.32457 -0.78457 0.11151 -0.67306 2.14795 -0.21014 1.93781 2.07688 5.27902 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:-.9754,1.5726,-.718;-.8456,1.5917,.2393;-.0738,1.68,-1.103;2.1092,1.5541,-.8596;-1.9805,-1.3887,1.5456;-1.9568,-1.3119,.5644;-1.5668,-.9231,-1.0617;-1.3865,.0649,-1.0012;-1.5859,-2.2387,1.7465;-2.22,-1.0412,-1.7546;1.5682,1.4962,-1.6515;1.5576,.5355,-1.835;1.3412,-1.2748,-1.4872;1.6225,-1.1301,-.5721;.3782,-1.3509,-1.4426;-.4284,.6874,2.0795;-.6738,1.1326,2.8918;-1.0348,-.0896,1.9786;2.0241,-.0398,1.0659;1.205,.2524,1.5073;2.6244,-.3151,1.7609; 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 394.0940379850 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 3.054e-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 0.010 sec Total time needed 0.016 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:-.9754,1.5726,-.718;-.8456,1.5917,.2393;-.0738,1.68,-1.103;2.1092,1.5541,-.8596;-1.9805,-1.3887,1.5456;-1.9568,-1.3119,.5644;-1.5668,-.9231,-1.0617;-1.3865,.0649,-1.0012;-1.5859,-2.2387,1.7465;-2.22,-1.0412,-1.7546;1.5682,1.4962,-1.6515;1.5576,.5355,-1.835;1.3412,-1.2748,-1.4872;1.6225,-1.1301,-.5721;.3782,-1.3509,-1.4426;-.4284,.6874,2.0795;-.6738,1.1326,2.8918;-1.0348,-.0896,1.9786;2.0241,-.0398,1.0659;1.205,.2524,1.5073;2.6244,-.3151,1.7609; -533.96630737 394.09403798 -928.06034535 -1521.24109503 593.18074968 -1064.73024465 530.76393728 2.00603351 34.999957247068 34.999957247068 69.999914494137 -35.076081183319 -3.124241982832 -38.200323166152 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 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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 0.0000 -530.6949 -530.4820 -530.4496 -530.2386 -529.8278 -529.7048 -529.5350 -30.8988 -30.5207 -30.3110 -30.1256 -29.8835 -29.6083 -29.3230 -16.8792 -16.5473 -16.2948 -16.2036 -15.7352 -15.4731 -15.3439 -13.5401 -13.0621 -12.4486 -12.2251 -11.9228 -11.7355 -11.2030 -10.5526 -10.3459 -10.2836 -10.1022 -9.7738 -9.5251 -9.2512 2.4218 3.5735 3.7945 4.2575 4.9151 5.9182 6.1533 7.4553 7.8719 8.4343 8.6365 8.8914 9.4243 9.9744 22.0849 22.6628 23.0155 23.5091 23.7410 23.9454 24.5102 25.0971 25.4638 25.6227 26.0075 26.2220 26.4874 27.1984 27.5007 27.7555 28.0514 28.6062 28.8349 29.4172 30.0470 30.9301 31.4854 31.5216 32.0035 32.3321 33.2189 33.4555 33.7991 33.9063 35.3100 35.8835 36.6970 38.1410 38.8745 45.9802 47.0838 47.8708 48.1445 48.2070 48.3265 48.3911 48.4537 48.5837 48.6081 48.7620 48.8754 48.8935 49.0308 49.1718 49.2314 49.4370 49.6859 50.0179 50.3485 51.0140 52.5152 52.8750 53.1897 53.8835 54.1379 54.7029 55.0662 66.4590 67.7543 68.4682 68.9791 69.2120 69.7524 70.3892 73.3250 73.6703 74.0604 74.3880 75.0301 75.4097 76.6160 686.3724 688.7612 691.6487 692.8997 694.1268 694.7372 696.4243 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 -0.891954 0.432375 0.454417 0.422669 -0.867426 0.461012 -0.890930 0.464752 0.422382 0.430539 -0.862634 0.444315 -0.876389 0.430388 0.429783 -0.886255 0.429997 0.463404 -0.879696 0.451616 0.417635 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 8.8920 0.5676 0.5456 0.5773 8.8674 0.5390 8.8909 0.5352 0.5776 0.5695 8.8626 0.5557 8.8764 0.5696 0.5702 8.8863 0.5700 0.5366 8.8797 0.5484 0.5824 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 -0.8920 0.4324 0.4544 0.4227 -0.8674 0.4610 -0.8909 0.4648 0.4224 0.4305 -0.8626 0.4443 -0.8764 0.4304 0.4298 -0.8863 0.4300 0.4634 -0.8797 0.4516 0.4176 1.6595 0.8224 0.8215 0.8142 1.6686 0.8104 1.6684 0.8099 0.8021 0.7970 1.6799 0.8263 1.6550 0.8275 0.8287 1.6623 0.7974 0.8104 1.6342 0.8172 0.8068 1.6595 0.8224 0.8215 0.8142 1.6686 0.8104 1.6684 0.8099 0.8021 0.7970 1.6799 0.8263 1.6550 0.8275 0.8287 1.6623 0.7974 0.8104 1.6342 0.8172 0.8068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7426 0.6558 0.2138 0.1662 0.7867 0.6557 0.8022 0.1796 0.1546 0.5915 0.7938 0.6889 0.1400 0.7374 0.7395 0.7946 0.6284 0.1268 0.6862 0.8057 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007509898 -533.915672898557 -0.20415 -0.12743 -0.33158 -0.77059 0.10743 -0.66316 2.14358 -0.20996 1.93362 2.07090 5.26381 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:-.9753,1.5731,-.7181;-.845,1.591,.2392;-.0739,1.6793,-1.1037;2.1105,1.5552,-.8616;-1.9803,-1.3885,1.545;-1.9573,-1.3122,.5635;-1.5667,-.9226,-1.0624;-1.3888,.0656,-1.0001;-1.5865,-2.239,1.7461;-2.2202,-1.0408,-1.7546;1.5679,1.4959,-1.6528;1.5575,.5349,-1.8354;1.3416,-1.2744,-1.4857;1.6218,-1.1282,-.5708;.3787,-1.3515,-1.4417;-.4286,.6882,2.0796;-.6743,1.1321,2.8924;-1.0323,-.0911,1.979;2.0244,-.0391,1.0666;1.2048,.2509,1.5082;2.6239,-.3154,1.7609; 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 394.0901883077 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 3.055e-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:-.9753,1.5731,-.7181;-.845,1.591,.2392;-.0739,1.6793,-1.1037;2.1105,1.5552,-.8616;-1.9803,-1.3885,1.545;-1.9573,-1.3122,.5635;-1.5667,-.9226,-1.0624;-1.3888,.0656,-1.0001;-1.5865,-2.239,1.7461;-2.2202,-1.0408,-1.7546;1.5679,1.4959,-1.6528;1.5575,.5349,-1.8354;1.3416,-1.2744,-1.4857;1.6218,-1.1282,-.5708;.3787,-1.3515,-1.4417;-.4286,.6882,2.0796;-.6743,1.1321,2.8924;-1.0323,-.0911,1.979;2.0244,-.0391,1.0666;1.2048,.2509,1.5082;2.6239,-.3154,1.7609; -533.96631370 394.09018831 -928.05650200 -1521.23344955 593.17694754 -1064.73083813 530.76452444 2.00603241 34.999957753165 34.999957753165 69.999915506331 -35.076170920167 -3.124249435970 -38.200420356137 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 -530.6957 -530.4899 -530.4476 -530.2316 -529.8261 -529.7060 -529.5328 -30.8989 -30.5217 -30.3118 -30.1279 -29.8816 -29.6078 -29.3215 -16.8796 -16.5497 -16.2952 -16.2038 -15.7337 -15.4741 -15.3418 -13.5398 -13.0614 -12.4480 -12.2261 -11.9220 -11.7355 -11.2029 -10.5519 -10.3491 -10.2841 -10.1018 -9.7715 -9.5244 -9.2500 2.4223 3.5749 3.7953 4.2562 4.9158 5.9222 6.1525 7.4578 7.8686 8.4348 8.6382 8.8931 9.4219 9.9752 22.0878 22.6605 23.0173 23.5107 23.7401 23.9459 24.5095 25.0980 25.4713 25.6253 26.0126 26.2166 26.4840 27.1960 27.5020 27.7568 28.0535 28.6079 28.8359 29.4184 30.0497 30.9308 31.4756 31.5210 32.0083 32.3339 33.2206 33.4541 33.7983 33.9036 35.3115 35.8750 36.6983 38.1457 38.8764 45.9817 47.0841 47.8692 48.1444 48.2066 48.3249 48.3892 48.4546 48.5826 48.6084 48.7608 48.8777 48.8950 49.0298 49.1701 49.2320 49.4355 49.6884 50.0165 50.3479 51.0165 52.5179 52.8710 53.1906 53.8870 54.1378 54.7057 55.0675 66.4622 67.7628 68.4578 68.9802 69.2198 69.7633 70.3948 73.3288 73.6610 74.0623 74.3929 75.0332 75.3970 76.6117 686.3728 688.7592 691.6499 692.9030 694.1316 694.7330 696.4268 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 -0.892059 0.432450 0.454439 0.422653 -0.867463 0.460979 -0.890889 0.464737 0.422376 0.430519 -0.862628 0.444380 -0.876423 0.430350 0.429809 -0.886162 0.430060 0.463303 -0.879535 0.451481 0.417621 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 8.8921 0.5675 0.5456 0.5773 8.8675 0.5390 8.8909 0.5353 0.5776 0.5695 8.8626 0.5556 8.8764 0.5697 0.5702 8.8862 0.5699 0.5367 8.8795 0.5485 0.5824 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 -0.8921 0.4325 0.4544 0.4227 -0.8675 0.4610 -0.8909 0.4647 0.4224 0.4305 -0.8626 0.4444 -0.8764 0.4303 0.4298 -0.8862 0.4301 0.4633 -0.8795 0.4515 0.4176 1.6595 0.8224 0.8215 0.8141 1.6686 0.8104 1.6685 0.8099 0.8021 0.7970 1.6798 0.8263 1.6550 0.8276 0.8287 1.6624 0.7973 0.8105 1.6343 0.8173 0.8068 1.6595 0.8224 0.8215 0.8141 1.6686 0.8104 1.6685 0.8099 0.8021 0.7970 1.6798 0.8263 1.6550 0.8276 0.8287 1.6624 0.7973 0.8105 1.6343 0.8173 0.8068 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7425 0.6558 0.2138 0.1662 0.7869 0.6556 0.8022 0.1795 0.1547 0.5916 0.7938 0.6887 0.1401 0.7372 0.7396 0.7945 0.6285 0.1268 0.6863 0.8057 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007509564 -533.915681182691 -0.20581 -0.12664 -0.33245 -0.77768 0.10850 -0.66918 2.14520 -0.21031 1.93488 2.07415 5.27207 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:-.9747,1.5733,-.7169;-.8428,1.5898,.2403;-.0741,1.6799,-1.1042;2.1143,1.5623,-.8728;-1.9793,-1.3884,1.5423;-1.9561,-1.3134,.5604;-1.5683,-.9217,-1.0651;-1.3913,.0662,-1.0005;-1.5898,-2.2412,1.7449;-2.2237,-1.0384,-1.7552;1.565,1.4944,-1.6597;1.5589,.5322,-1.8371;1.3428,-1.2714,-1.4788;1.6197,-1.1235,-.5636;.3802,-1.3539,-1.4374;-.4278,.6879,2.0818;-.677,1.1308,2.8941;-1.0273,-.0946,1.9803;2.0249,-.0384,1.0685;1.2064,.2519,1.5115;2.6221,-.3202,1.7608; 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 394.0871288086 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 3.058e-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 0.010 sec Total time needed 0.016 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:-.9747,1.5733,-.7169;-.8428,1.5898,.2403;-.0741,1.6799,-1.1042;2.1143,1.5623,-.8728;-1.9793,-1.3884,1.5423;-1.9561,-1.3134,.5604;-1.5683,-.9217,-1.0651;-1.3913,.0662,-1.0005;-1.5898,-2.2412,1.7449;-2.2237,-1.0384,-1.7552;1.565,1.4944,-1.6597;1.5589,.5322,-1.8371;1.3428,-1.2714,-1.4788;1.6197,-1.1235,-.5636;.3802,-1.3539,-1.4374;-.4278,.6879,2.0818;-.677,1.1308,2.8941;-1.0273,-.0946,1.9803;2.0249,-.0384,1.0685;1.2064,.2519,1.5115;2.6221,-.3202,1.7608; -533.96629788 394.08712881 -928.05342669 -1521.23783718 593.18441049 -1064.73222100 530.76592312 2.00602973 34.999956974841 34.999956974841 69.999913949681 -35.076457497708 -3.124279569906 -38.200737067614 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 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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 0.0000 0.0000 -530.6917 -530.4911 -530.4405 -530.2222 -529.8170 -529.7050 -529.5263 -30.8933 -30.5193 -30.3085 -30.1287 -29.8743 -29.6033 -29.3149 -16.8755 -16.5498 -16.2941 -16.2000 -15.7266 -15.4757 -15.3371 -13.5346 -13.0574 -12.4416 -12.2209 -11.9190 -11.7311 -11.1965 -10.5467 -10.3473 -10.2813 -10.0988 -9.7658 -9.5208 -9.2426 2.4279 3.5805 3.7998 4.2579 4.9121 5.9312 6.1449 7.4694 7.8722 8.4408 8.6497 8.9011 9.4248 9.9796 22.0956 22.6573 23.0254 23.5127 23.7338 23.9462 24.5135 25.1039 25.4882 25.6273 26.0262 26.1960 26.4777 27.1896 27.5034 27.7598 28.0599 28.6191 28.8390 29.4371 30.0490 30.9345 31.4723 31.5294 32.0251 32.3431 33.2247 33.4599 33.7960 33.9090 35.3055 35.8377 36.6948 38.1490 38.8640 45.9950 47.0792 47.8747 48.1512 48.2098 48.3279 48.3938 48.4584 48.5853 48.6160 48.7594 48.8843 48.9009 49.0288 49.1734 49.2346 49.4370 49.6950 50.0080 50.3519 51.0236 52.5211 52.8725 53.1946 53.8908 54.1378 54.7086 55.0723 66.4774 67.7861 68.4614 68.9917 69.2449 69.7813 70.4070 73.3245 73.6477 74.0734 74.3993 75.0535 75.3960 76.6099 686.3843 688.7498 691.6577 692.9016 694.1457 694.7335 696.4297 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 -0.892216 0.432415 0.454588 0.422395 -0.867586 0.460929 -0.890858 0.464807 0.422247 0.430493 -0.862713 0.444868 -0.876689 0.430569 0.429864 -0.886067 0.430086 0.463202 -0.879371 0.451445 0.417593 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 8.8922 0.5676 0.5454 0.5776 8.8676 0.5391 8.8909 0.5352 0.5778 0.5695 8.8627 0.5551 8.8767 0.5694 0.5701 8.8861 0.5699 0.5368 8.8794 0.5486 0.5824 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 -0.8922 0.4324 0.4546 0.4224 -0.8676 0.4609 -0.8909 0.4648 0.4222 0.4305 -0.8627 0.4449 -0.8767 0.4306 0.4299 -0.8861 0.4301 0.4632 -0.8794 0.4514 0.4176 1.6592 0.8224 0.8214 0.8139 1.6683 0.8105 1.6684 0.8099 0.8022 0.7971 1.6795 0.8259 1.6549 0.8277 0.8285 1.6625 0.7973 0.8106 1.6345 0.8173 0.8067 1.6592 0.8224 0.8214 0.8139 1.6683 0.8105 1.6684 0.8099 0.8022 0.7971 1.6795 0.8259 1.6549 0.8277 0.8285 1.6625 0.7973 0.8106 1.6345 0.8173 0.8067 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7425 0.6558 0.2136 0.1660 0.7877 0.6553 0.8023 0.1794 0.1550 0.5918 0.7938 0.6879 0.1404 0.7363 0.7400 0.7945 0.6287 0.1268 0.6864 0.8058 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007506778 -533.915687090976 -0.20456 -0.12556 -0.33012 -0.78508 0.10954 -0.67554 2.14540 -0.21197 1.93342 2.07448 5.27290 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:-.9738,1.5734,-.7169;-.8407,1.5895,.2401;-.0737,1.6786,-1.1055;2.1147,1.564,-.8771;-1.9791,-1.3892,1.542;-1.9565,-1.3125,.5602;-1.569,-.9214,-1.0651;-1.3926,.0665,-.9996;-1.5892,-2.2419,1.743;-2.2244,-1.0379,-1.7554;1.5655,1.4946,-1.6634;1.5554,.5315,-1.8366;1.344,-1.2716,-1.4758;1.6195,-1.1201,-.5605;.3813,-1.3525,-1.4361;-.4276,.6869,2.0824;-.6774,1.13,2.8945;-1.0282,-.0945,1.9799;2.0258,-.037,1.0694;1.2063,.2503,1.5127;2.6219,-.3233,1.7613; 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 394.0484910528 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 3.058e-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:-.9738,1.5734,-.7169;-.8407,1.5895,.2401;-.0737,1.6786,-1.1055;2.1147,1.564,-.8771;-1.9791,-1.3892,1.542;-1.9565,-1.3125,.5602;-1.569,-.9214,-1.0651;-1.3926,.0665,-.9996;-1.5892,-2.2419,1.743;-2.2244,-1.0379,-1.7554;1.5655,1.4946,-1.6634;1.5554,.5315,-1.8366;1.344,-1.2716,-1.4758;1.6195,-1.1201,-.5605;.3813,-1.3525,-1.4361;-.4276,.6869,2.0824;-.6774,1.13,2.8945;-1.0282,-.0945,1.9799;2.0258,-.037,1.0694;1.2063,.2503,1.5127;2.6219,-.3233,1.7613; -533.96629016 394.04849105 -928.01478121 -1521.15267178 593.13789057 -1064.73239155 530.76610139 2.00602938 34.999958165045 34.999958165045 69.999916330091 -35.076430642671 -3.124267867807 -38.200698510479 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 -530.6936 -530.4894 -530.4465 -530.2298 -529.8224 -529.7040 -529.5325 -30.8958 -30.5227 -30.3111 -30.1312 -29.8779 -29.6070 -29.3183 -16.8787 -16.5530 -16.2968 -16.2019 -15.7326 -15.4788 -15.3403 -13.5370 -13.0608 -12.4415 -12.2239 -11.9199 -11.7340 -11.2022 -10.5494 -10.3481 -10.2856 -10.1019 -9.7681 -9.5227 -9.2493 2.4243 3.5774 3.7973 4.2567 4.9079 5.9300 6.1414 7.4673 7.8723 8.4412 8.6509 8.8997 9.4238 9.9730 22.1006 22.6586 23.0246 23.5079 23.7336 23.9427 24.5103 25.1014 25.4871 25.6370 26.0189 26.1930 26.4771 27.1836 27.4967 27.7561 28.0591 28.6119 28.8397 29.4350 30.0381 30.9317 31.4746 31.5284 32.0250 32.3412 33.2225 33.4568 33.7936 33.8978 35.3016 35.8445 36.6995 38.1568 38.8738 45.9943 47.0753 47.8722 48.1485 48.2078 48.3255 48.3915 48.4536 48.5844 48.6121 48.7561 48.8812 48.8994 49.0275 49.1707 49.2291 49.4322 49.6940 50.0098 50.3471 51.0145 52.5203 52.8717 53.1889 53.8916 54.1363 54.7065 55.0824 66.5021 67.7845 68.4653 68.9879 69.2404 69.7717 70.4028 73.3487 73.6596 74.0736 74.3986 75.0354 75.3920 76.5955 686.3850 688.7420 691.6673 692.9011 694.1638 694.7380 696.4251 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 -0.892148 0.432418 0.454393 0.422412 -0.867618 0.460906 -0.890874 0.464739 0.422284 0.430568 -0.862516 0.444631 -0.876675 0.430590 0.429790 -0.886111 0.430148 0.463195 -0.879325 0.451497 0.417694 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 8.8921 0.5676 0.5456 0.5776 8.8676 0.5391 8.8909 0.5353 0.5777 0.5694 8.8625 0.5554 8.8767 0.5694 0.5702 8.8861 0.5699 0.5368 8.8793 0.5485 0.5823 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 -0.8921 0.4324 0.4544 0.4224 -0.8676 0.4609 -0.8909 0.4647 0.4223 0.4306 -0.8625 0.4446 -0.8767 0.4306 0.4298 -0.8861 0.4301 0.4632 -0.8793 0.4515 0.4177 1.6592 0.8224 0.8216 0.8138 1.6682 0.8105 1.6684 0.8100 0.8022 0.7970 1.6796 0.8262 1.6550 0.8279 0.8285 1.6625 0.7973 0.8106 1.6347 0.8173 0.8067 1.6592 0.8224 0.8216 0.8138 1.6682 0.8105 1.6684 0.8100 0.8022 0.7970 1.6796 0.8262 1.6550 0.8279 0.8285 1.6625 0.7973 0.8106 1.6347 0.8173 0.8067 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7425 0.6558 0.2135 0.1662 0.7879 0.6553 0.8022 0.1794 0.1550 0.5919 0.7938 0.6877 0.1409 0.7358 0.7401 0.7944 0.6287 0.1268 0.6864 0.8057 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007506904 -533.915690405518 -0.21225 -0.12403 -0.33627 -0.78533 0.10960 -0.67573 2.14408 -0.21100 1.93308 2.07521 5.27476 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:-.9738,1.5734,-.7169;-.8407,1.5895,.2401;-.0737,1.6786,-1.1055;2.1147,1.564,-.8771;-1.9791,-1.3892,1.542;-1.9565,-1.3125,.5602;-1.569,-.9214,-1.0651;-1.3926,.0665,-.9996;-1.5892,-2.2419,1.743;-2.2244,-1.0379,-1.7554;1.5655,1.4946,-1.6634;1.5554,.5315,-1.8366;1.344,-1.2716,-1.4758;1.6195,-1.1201,-.5605;.3813,-1.3525,-1.4361;-.4276,.6869,2.0824;-.6774,1.13,2.8945;-1.0282,-.0945,1.9799;2.0258,-.037,1.0694;1.2063,.2503,1.5127;2.6219,-.3233,1.7613; 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 394.0484910528 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 3.058e-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:-.9738,1.5734,-.7169;-.8407,1.5895,.2401;-.0737,1.6786,-1.1055;2.1147,1.564,-.8771;-1.9791,-1.3892,1.542;-1.9565,-1.3125,.5602;-1.569,-.9214,-1.0651;-1.3926,.0665,-.9996;-1.5892,-2.2419,1.743;-2.2244,-1.0379,-1.7554;1.5655,1.4946,-1.6634;1.5554,.5315,-1.8366;1.344,-1.2716,-1.4758;1.6195,-1.1201,-.5605;.3813,-1.3525,-1.4361;-.4276,.6869,2.0824;-.6774,1.13,2.8945;-1.0282,-.0945,1.9799;2.0258,-.037,1.0694;1.2063,.2503,1.5127;2.6219,-.3233,1.7613; 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