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:.2125,2.3225,-1.5222;.9441,1.9643,-.9438;.4272,2.0398,-2.4129;-.7028,1.1969,2.6484;-1.7358,1.0767,-.3778;-2.5693,1.5358,-.4944;-.3421,-2.1443,1.6883;-.8393,-2.5874,2.3768;-1.0429,1.5898,-.8921;-.3344,-1.2,1.9241;-.4395,.6172,1.9327;-1.005,.8407,1.1588;-1.0641,-1.6963,-1.0169;-1.4399,-.8086,-.9386;-1.0264,-2.0235,-.1037;1.6567,-1.3932,-.8695;1.8008,-2.009,-.1467;.7043,-1.4999,-1.0842;1.9077,1.124,.0771;1.9232,.2084,-.2867;1.3899,1.0467,.8874; 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 394.9185850317 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 2.971e-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 0.014 sec Total time needed 0.019 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:.2125,2.3225,-1.5222;.9441,1.9643,-.9438;.4272,2.0398,-2.4129;-.7028,1.1969,2.6484;-1.7358,1.0767,-.3778;-2.5693,1.5358,-.4944;-.3421,-2.1443,1.6883;-.8393,-2.5874,2.3768;-1.0429,1.5898,-.8921;-.3344,-1.2,1.9241;-.4395,.6172,1.9327;-1.005,.8407,1.1588;-1.0641,-1.6963,-1.0169;-1.4399,-.8086,-.9386;-1.0264,-2.0235,-.1037;1.6567,-1.3932,-.8695;1.8008,-2.009,-.1467;.7043,-1.4999,-1.0842;1.9077,1.124,.0771;1.9232,.2084,-.2867;1.3899,1.0467,.8874; -533.96503911 394.91858503 -928.88362414 -1522.97412255 594.09049841 -1064.74233756 530.77729845 2.00600580 35.000025644833 35.000025644833 70.000051289666 -35.078993418950 -3.124973428887 -38.203966847837 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 -530.7646 -530.6826 -530.2030 -530.1226 -529.6764 -529.6185 -529.5743 -30.9451 -30.5602 -30.2033 -30.0902 -29.8639 -29.4817 -29.2780 -17.0086 -16.6243 -16.2164 -15.9774 -15.5632 -15.5144 -15.3921 -13.5874 -12.8344 -12.5394 -12.2243 -11.9180 -11.7326 -11.1872 -10.6053 -10.4877 -10.0559 -10.0083 -9.5653 -9.4301 -9.2952 2.3818 3.5693 3.9161 4.2462 4.8435 5.9655 6.0532 7.5873 7.9727 8.5276 8.7297 8.9721 9.6386 10.1394 22.1826 22.4314 22.9728 23.2045 23.6151 24.0524 24.4252 25.1055 25.3292 25.5464 26.0957 26.3411 26.8794 27.3204 27.4372 27.9010 28.4036 28.4906 28.8429 29.6380 29.9458 30.6979 31.4198 31.4654 32.2349 32.3502 32.8785 33.4301 33.8148 34.0667 35.4708 36.0990 37.1885 37.9665 38.2605 46.5801 47.3318 47.9770 48.0507 48.0960 48.2818 48.4178 48.5111 48.5449 48.7560 48.7950 48.9068 49.0647 49.0939 49.2720 49.3255 49.4290 49.7145 49.8679 50.2069 51.5120 51.8694 52.7197 53.3761 53.8548 54.2360 54.5756 55.1398 67.2542 68.0851 68.5353 69.1854 69.2886 69.7125 70.1790 73.1950 73.7990 74.2612 74.8119 75.1982 75.8955 76.9279 686.6609 688.9982 691.3255 692.7877 694.6373 695.2513 696.4272 -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 -0.878075 0.464214 0.424260 0.427798 -0.889410 0.430001 -0.870205 0.417088 0.468878 0.449339 -0.877312 0.460386 -0.882119 0.432931 0.433765 -0.871105 0.422670 0.448261 -0.890755 0.453338 0.426053 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 8.8781 0.5358 0.5757 0.5722 8.8894 0.5700 8.8702 0.5829 0.5311 0.5507 8.8773 0.5396 8.8821 0.5671 0.5662 8.8711 0.5773 0.5517 8.8908 0.5467 0.5739 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 -0.8781 0.4642 0.4243 0.4278 -0.8894 0.4300 -0.8702 0.4171 0.4689 0.4493 -0.8773 0.4604 -0.8821 0.4329 0.4338 -0.8711 0.4227 0.4483 -0.8908 0.4533 0.4261 1.6627 0.8113 0.8011 0.7992 1.6682 0.7973 1.6448 0.8072 0.8057 0.8168 1.6658 0.8108 1.6569 0.8254 0.8290 1.6633 0.8065 0.8264 1.6567 0.8209 0.8254 1.6627 0.8113 0.8011 0.7992 1.6682 0.7973 1.6448 0.8072 0.8057 0.8168 1.6658 0.8108 1.6569 0.8254 0.8290 1.6633 0.8065 0.8264 1.6567 0.8209 0.8254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6181 0.7999 0.2087 0.1939 0.7968 0.7939 0.5933 0.1543 0.8065 0.6953 0.1079 0.1181 0.6499 0.7366 0.7205 0.1579 0.7969 0.6697 0.1595 0.6610 0.7549 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007514677 -533.914678113242 -1.79912 0.19311 -1.60600 0.40034 0.08430 0.48463 1.55591 -0.19312 1.36279 2.16132 5.49364 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:.2133,2.3228,-1.5232;.9461,1.9636,-.9475;.4274,2.0435,-2.4158;-.7032,1.1948,2.6508;-1.736,1.0787,-.3775;-2.5686,1.5393,-.4939;-.3438,-2.146,1.6903;-.8439,-2.5865,2.3776;-1.043,1.5853,-.8982;-.3319,-1.2013,1.9254;-.4398,.6164,1.9338;-1.0052,.8399,1.16;-1.0647,-1.6987,-1.015;-1.4393,-.8105,-.9365;-1.0253,-2.0258,-.102;1.6574,-1.3917,-.8717;1.8015,-2.0094,-.1512;.7044,-1.4961,-1.0845;1.9073,1.1251,.0791;1.9224,.2096,-.2855;1.3899,1.0475,.8896; 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 394.7795201436 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.981e-02 Time for diagonalization 0.005 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 0.015 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:.2133,2.3228,-1.5232;.9461,1.9636,-.9475;.4274,2.0435,-2.4158;-.7032,1.1948,2.6508;-1.736,1.0787,-.3775;-2.5686,1.5393,-.4939;-.3438,-2.146,1.6903;-.8439,-2.5865,2.3776;-1.043,1.5853,-.8982;-.3319,-1.2013,1.9254;-.4398,.6164,1.9338;-1.0052,.8399,1.16;-1.0647,-1.6987,-1.015;-1.4393,-.8105,-.9365;-1.0253,-2.0258,-.102;1.6574,-1.3917,-.8717;1.8015,-2.0094,-.1512;.7044,-1.4961,-1.0845;1.9073,1.1251,.0791;1.9224,.2096,-.2855;1.3899,1.0475,.8896; -533.96498600 394.77952014 -928.74450614 -1522.69521022 593.95070408 -1064.74161209 530.77662609 2.00600697 35.000026248323 35.000026248323 70.000052496646 -35.078886042694 -3.124886464437 -38.203772507131 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 -530.7627 -530.6794 -530.2007 -530.1268 -529.6845 -529.6185 -529.5740 -30.9396 -30.5568 -30.2047 -30.0884 -29.8696 -29.4825 -29.2826 -17.0050 -16.6243 -16.2201 -15.9765 -15.5643 -15.5190 -15.3973 -13.5822 -12.8313 -12.5368 -12.2233 -11.9180 -11.7315 -11.1909 -10.6039 -10.4832 -10.0580 -10.0075 -9.5680 -9.4310 -9.3014 2.3811 3.5698 3.9149 4.2433 4.8395 5.9621 6.0502 7.5845 7.9708 8.5208 8.7294 8.9655 9.6289 10.1313 22.1856 22.4382 22.9746 23.2061 23.6240 24.0574 24.4263 25.1016 25.3265 25.5445 26.0997 26.3418 26.8812 27.3224 27.4369 27.9019 28.4006 28.4742 28.8342 29.6337 29.9339 30.6928 31.4154 31.4588 32.2213 32.3476 32.8723 33.4335 33.7974 34.0510 35.4702 36.0959 37.1931 37.9651 38.2593 46.5801 47.3268 47.9880 48.0558 48.0942 48.2815 48.4180 48.5125 48.5462 48.7533 48.7884 48.9039 49.0614 49.0935 49.2696 49.3225 49.4266 49.7162 49.8715 50.2046 51.5146 51.8646 52.7179 53.3819 53.8523 54.2330 54.5789 55.1453 67.2545 68.0738 68.5240 69.1881 69.2773 69.7026 70.1686 73.1838 73.8116 74.2506 74.8035 75.1498 75.8713 76.9097 686.6570 688.9848 691.3179 692.7743 694.6208 695.2466 696.4111 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 -0.877787 0.464212 0.424023 0.427837 -0.889396 0.430036 -0.870213 0.417190 0.468708 0.449310 -0.877370 0.460527 -0.881996 0.432664 0.433895 -0.870886 0.422743 0.447993 -0.890762 0.453153 0.426120 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 8.8778 0.5358 0.5760 0.5722 8.8894 0.5700 8.8702 0.5828 0.5313 0.5507 8.8774 0.5395 8.8820 0.5673 0.5661 8.8709 0.5773 0.5520 8.8908 0.5468 0.5739 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 -0.8778 0.4642 0.4240 0.4278 -0.8894 0.4300 -0.8702 0.4172 0.4687 0.4493 -0.8774 0.4605 -0.8820 0.4327 0.4339 -0.8709 0.4227 0.4480 -0.8908 0.4532 0.4261 1.6630 0.8113 0.8013 0.7992 1.6679 0.7973 1.6448 0.8071 0.8059 0.8169 1.6657 0.8107 1.6570 0.8256 0.8290 1.6635 0.8064 0.8267 1.6565 0.8209 0.8254 1.6630 0.8113 0.8013 0.7992 1.6679 0.7973 1.6448 0.8071 0.8059 0.8169 1.6657 0.8107 1.6570 0.8256 0.8290 1.6635 0.8064 0.8267 1.6565 0.8209 0.8254 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6185 0.8001 0.2085 0.1935 0.7967 0.7939 0.5938 0.1540 0.8064 0.6954 0.1081 0.1181 0.6501 0.7370 0.7203 0.1579 0.7970 0.6700 0.1594 0.6612 0.7549 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007509848 -533.914688674800 -1.79467 0.19235 -1.60232 0.40011 0.08450 0.48461 1.54571 -0.18997 1.35574 2.15414 5.47538 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:.2146,2.3226,-1.5271;.9462,1.9657,-.9488;.4307,2.0416,-2.419;-.7038,1.1925,2.6524;-1.7352,1.0794,-.3799;-2.569,1.5389,-.4921;-.3448,-2.1478,1.6927;-.8487,-2.5869,2.3778;-1.0438,1.5918,-.8966;-.3327,-1.2028,1.9268;-.4408,.615,1.9344;-1.0041,.8406,1.1599;-1.0646,-1.7006,-1.0125;-1.441,-.8133,-.934;-1.0242,-2.028,-.0997;1.6575,-1.3895,-.8739;1.8043,-2.0097,-.1566;.7048,-1.496,-1.0858;1.9073,1.1265,.0798;1.9223,.2108,-.2842;1.3899,1.0498,.8905; 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 394.6490759006 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 2.984e-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:.2146,2.3226,-1.5271;.9462,1.9657,-.9488;.4307,2.0416,-2.419;-.7038,1.1925,2.6524;-1.7352,1.0794,-.3799;-2.569,1.5389,-.4921;-.3448,-2.1478,1.6927;-.8487,-2.5869,2.3778;-1.0438,1.5918,-.8966;-.3327,-1.2028,1.9268;-.4408,.615,1.9344;-1.0041,.8406,1.1599;-1.0646,-1.7006,-1.0125;-1.441,-.8133,-.934;-1.0242,-2.028,-.0997;1.6575,-1.3895,-.8739;1.8043,-2.0097,-.1566;.7048,-1.496,-1.0858;1.9073,1.1265,.0798;1.9223,.2108,-.2842;1.3899,1.0498,.8905; -533.96493518 394.64907590 -928.61401108 -1522.43890512 593.82489404 -1064.74145627 530.77652109 2.00600707 35.000028237498 35.000028237498 70.000056474996 -35.078931895980 -3.124815505050 -38.203747401030 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 -530.7652 -530.6784 -530.1978 -530.1210 -529.6849 -529.6159 -529.5690 -30.9377 -30.5555 -30.2034 -30.0845 -29.8691 -29.4795 -29.2823 -17.0039 -16.6256 -16.2214 -15.9719 -15.5636 -15.5185 -15.3976 -13.5762 -12.8301 -12.5356 -12.2165 -11.9178 -11.7281 -11.1875 -10.6034 -10.4854 -10.0537 -10.0042 -9.5688 -9.4279 -9.2990 2.3814 3.5718 3.9139 4.2433 4.8386 5.9631 6.0465 7.5848 7.9686 8.5194 8.7306 8.9631 9.6280 10.1296 22.1920 22.4438 22.9816 23.2122 23.6276 24.0551 24.4284 25.0990 25.3238 25.5510 26.1039 26.3441 26.8762 27.3187 27.4414 27.8998 28.3923 28.4764 28.8350 29.6343 29.9347 30.6926 31.4154 31.4582 32.2150 32.3473 32.8788 33.4387 33.7885 34.0423 35.4533 36.0850 37.1728 37.9731 38.2477 46.5791 47.3232 47.9893 48.0624 48.0963 48.2832 48.4198 48.5150 48.5524 48.7547 48.7912 48.9049 49.0662 49.0956 49.2694 49.3245 49.4272 49.7137 49.8701 50.2041 51.5147 51.8702 52.7152 53.3864 53.8591 54.2404 54.5849 55.1472 67.2611 68.0794 68.5232 69.1743 69.2621 69.7020 70.1816 73.1775 73.8154 74.2536 74.7980 75.1467 75.8716 76.8931 686.6570 688.9783 691.3214 692.7667 694.6160 695.2335 696.3998 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 -0.877931 0.464177 0.424157 0.427820 -0.889313 0.429858 -0.870116 0.417139 0.468919 0.449317 -0.877244 0.460341 -0.882106 0.432750 0.433843 -0.870880 0.422717 0.448116 -0.890728 0.453193 0.425971 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 8.8779 0.5358 0.5758 0.5722 8.8893 0.5701 8.8701 0.5829 0.5311 0.5507 8.8772 0.5397 8.8821 0.5672 0.5662 8.8709 0.5773 0.5519 8.8907 0.5468 0.5740 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 -0.8779 0.4642 0.4242 0.4278 -0.8893 0.4299 -0.8701 0.4171 0.4689 0.4493 -0.8772 0.4603 -0.8821 0.4328 0.4338 -0.8709 0.4227 0.4481 -0.8907 0.4532 0.4260 1.6627 0.8113 0.8012 0.7992 1.6680 0.7974 1.6449 0.8072 0.8057 0.8169 1.6657 0.8109 1.6568 0.8254 0.8291 1.6634 0.8063 0.8266 1.6564 0.8209 0.8254 1.6627 0.8113 0.8012 0.7992 1.6680 0.7974 1.6449 0.8072 0.8057 0.8169 1.6657 0.8109 1.6568 0.8254 0.8291 1.6634 0.8063 0.8266 1.6564 0.8209 0.8254 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6189 0.8000 0.2079 0.1931 0.7967 0.7940 0.5942 0.1539 0.8065 0.6954 0.1083 0.1180 0.6504 0.7372 0.7202 0.1577 0.7972 0.6701 0.1592 0.6614 0.7551 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007503368 -533.914696335358 -1.79551 0.19252 -1.60299 0.40250 0.08365 0.48615 1.55133 -0.19135 1.35998 2.15765 5.48432 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:.2146,2.3233,-1.5296;.9442,1.9686,-.9477;.4337,2.0406,-2.4197;-.7043,1.1907,2.6533;-1.7347,1.0805,-.3791;-2.5678,1.5409,-.4924;-.3451,-2.1488,1.6949;-.8526,-2.588,2.3778;-1.0427,1.5894,-.8981;-.3365,-1.2036,1.9277;-.4399,.6145,1.935;-1.0033,.8398,1.1607;-1.0647,-1.7017,-1.0103;-1.4417,-.8145,-.9331;-1.0233,-2.0274,-.0968;1.6569,-1.3874,-.8758;1.8084,-2.0098,-.1607;.7043,-1.4979,-1.0862;1.9076,1.1279,.0797;1.9225,.2127,-.2851;1.3893,1.0508,.8897; 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 394.5748690847 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 2.986e-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:.2146,2.3233,-1.5296;.9442,1.9686,-.9477;.4337,2.0406,-2.4197;-.7043,1.1907,2.6533;-1.7347,1.0805,-.3791;-2.5678,1.5409,-.4924;-.3451,-2.1488,1.6949;-.8526,-2.588,2.3778;-1.0427,1.5894,-.8981;-.3365,-1.2036,1.9277;-.4399,.6145,1.935;-1.0033,.8398,1.1607;-1.0647,-1.7017,-1.0103;-1.4417,-.8145,-.9331;-1.0233,-2.0274,-.0968;1.6569,-1.3874,-.8758;1.8084,-2.0098,-.1607;.7043,-1.4979,-1.0862;1.9076,1.1279,.0797;1.9225,.2127,-.2851;1.3893,1.0508,.8897; -533.96491409 394.57486908 -928.53978317 -1522.28960193 593.74981875 -1064.74176926 530.77685517 2.00600640 35.000030259421 35.000030259421 70.000060518843 -35.078963962484 -3.124778585695 -38.203742548179 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 -530.7657 -530.6773 -530.2006 -530.1187 -529.6874 -529.6132 -529.5715 -30.9391 -30.5571 -30.2037 -30.0846 -29.8684 -29.4804 -29.2816 -17.0058 -16.6279 -16.2202 -15.9728 -15.5650 -15.5163 -15.3980 -13.5757 -12.8280 -12.5351 -12.2173 -11.9175 -11.7286 -11.1885 -10.6049 -10.4848 -10.0537 -10.0045 -9.5703 -9.4274 -9.2988 2.3815 3.5719 3.9135 4.2451 4.8338 5.9605 6.0440 7.5852 7.9689 8.5208 8.7300 8.9636 9.6276 10.1270 22.1957 22.4458 22.9856 23.2114 23.6327 24.0543 24.4317 25.0998 25.3270 25.5544 26.1043 26.3446 26.8771 27.3187 27.4402 27.8995 28.3944 28.4721 28.8368 29.6276 29.9351 30.6901 31.4199 31.4607 32.2137 32.3438 32.8846 33.4356 33.7786 34.0361 35.4503 36.0789 37.1654 37.9761 38.2445 46.5774 47.3227 47.9868 48.0611 48.0953 48.2812 48.4164 48.5160 48.5528 48.7551 48.7938 48.9055 49.0683 49.0968 49.2677 49.3224 49.4244 49.7150 49.8661 50.2056 51.5138 51.8714 52.7175 53.3895 53.8618 54.2402 54.5873 55.1449 67.2679 68.0834 68.5191 69.1717 69.2605 69.7018 70.1783 73.1855 73.8030 74.2443 74.7956 75.1567 75.8833 76.8743 686.6560 688.9709 691.3260 692.7715 694.6144 695.2314 696.3962 -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 -0.877880 0.464033 0.424255 0.427842 -0.889344 0.429916 -0.869878 0.417040 0.468810 0.449260 -0.877105 0.460324 -0.882087 0.432645 0.433782 -0.871002 0.422675 0.448228 -0.890729 0.453226 0.425989 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 8.8779 0.5360 0.5757 0.5722 8.8893 0.5701 8.8699 0.5830 0.5312 0.5507 8.8771 0.5397 8.8821 0.5674 0.5662 8.8710 0.5773 0.5518 8.8907 0.5468 0.5740 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 -0.8779 0.4640 0.4243 0.4278 -0.8893 0.4299 -0.8699 0.4170 0.4688 0.4493 -0.8771 0.4603 -0.8821 0.4326 0.4338 -0.8710 0.4227 0.4482 -0.8907 0.4532 0.4260 1.6629 0.8115 0.8012 0.7992 1.6678 0.7974 1.6451 0.8072 0.8059 0.8170 1.6659 0.8109 1.6567 0.8254 0.8292 1.6631 0.8062 0.8265 1.6565 0.8208 0.8254 1.6629 0.8115 0.8012 0.7992 1.6678 0.7974 1.6451 0.8072 0.8059 0.8170 1.6659 0.8109 1.6567 0.8254 0.8292 1.6631 0.8062 0.8265 1.6565 0.8208 0.8254 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6193 0.7999 0.2078 0.1930 0.7967 0.7940 0.5944 0.1537 0.8066 0.6954 0.1088 0.1182 0.6505 0.7375 0.7199 0.1576 0.7973 0.6700 0.1589 0.6616 0.7551 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007500398 -533.914700171711 -1.79716 0.19287 -1.60429 0.39586 0.08458 0.48044 1.54803 -0.19093 1.35710 2.15552 5.47890 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:.2146,2.3233,-1.5296;.9442,1.9686,-.9477;.4337,2.0406,-2.4197;-.7043,1.1907,2.6533;-1.7347,1.0805,-.3791;-2.5678,1.5409,-.4924;-.3451,-2.1488,1.6949;-.8526,-2.588,2.3778;-1.0427,1.5894,-.8981;-.3365,-1.2036,1.9277;-.4399,.6145,1.935;-1.0033,.8398,1.1607;-1.0647,-1.7017,-1.0103;-1.4417,-.8145,-.9331;-1.0233,-2.0274,-.0968;1.6569,-1.3874,-.8758;1.8084,-2.0098,-.1607;.7043,-1.4979,-1.0862;1.9076,1.1279,.0797;1.9225,.2127,-.2851;1.3893,1.0508,.8897; 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 394.5748690847 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 2.986e-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:.2146,2.3233,-1.5296;.9442,1.9686,-.9477;.4337,2.0406,-2.4197;-.7043,1.1907,2.6533;-1.7347,1.0805,-.3791;-2.5678,1.5409,-.4924;-.3451,-2.1488,1.6949;-.8526,-2.588,2.3778;-1.0427,1.5894,-.8981;-.3365,-1.2036,1.9277;-.4399,.6145,1.935;-1.0033,.8398,1.1607;-1.0647,-1.7017,-1.0103;-1.4417,-.8145,-.9331;-1.0233,-2.0274,-.0968;1.6569,-1.3874,-.8758;1.8084,-2.0098,-.1607;.7043,-1.4979,-1.0862;1.9076,1.1279,.0797;1.9225,.2127,-.2851;1.3893,1.0508,.8897; -533.96491713 394.57486908 -928.53978621 -1522.28981323 593.75002702 -1064.74196225 530.77704513 2.00600605 35.000030259334 35.000030259334 70.000060518668 -35.078969434504 -3.124778761203 -38.203748195707 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 -530.7667 -530.6787 -530.1985 -530.1218 -529.6856 -529.6133 -529.5719 -30.9396 -30.5577 -30.2033 -30.0851 -29.8682 -29.4806 -29.2814 -17.0063 -16.6283 -16.2199 -15.9736 -15.5649 -15.5161 -15.3978 -13.5761 -12.8284 -12.5352 -12.2171 -11.9177 -11.7287 -11.1884 -10.6053 -10.4853 -10.0547 -10.0039 -9.5700 -9.4276 -9.2987 2.3814 3.5718 3.9135 4.2450 4.8339 5.9605 6.0439 7.5852 7.9687 8.5209 8.7298 8.9634 9.6275 10.1268 22.1956 22.4458 22.9855 23.2113 23.6325 24.0542 24.4315 25.0998 25.3268 25.5543 26.1044 26.3445 26.8770 27.3186 27.4403 27.8993 28.3942 28.4720 28.8367 29.6275 29.9349 30.6902 31.4198 31.4605 32.2134 32.3439 32.8844 33.4352 33.7785 34.0362 35.4501 36.0789 37.1652 37.9761 38.2443 46.5772 47.3226 47.9864 48.0607 48.0949 48.2808 48.4165 48.5156 48.5526 48.7552 48.7938 48.9058 49.0684 49.0968 49.2675 49.3225 49.4246 49.7145 49.8660 50.2054 51.5137 51.8713 52.7176 53.3890 53.8614 54.2400 54.5875 55.1450 67.2681 68.0836 68.5191 69.1714 69.2602 69.7017 70.1780 73.1855 73.8030 74.2443 74.7959 75.1560 75.8834 76.8737 686.6552 688.9714 691.3263 692.7710 694.6140 695.2315 696.3950 -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 -0.877920 0.464045 0.424275 0.427848 -0.889359 0.429925 -0.869849 0.417026 0.468819 0.449250 -0.877117 0.460329 -0.882092 0.432646 0.433782 -0.870976 0.422662 0.448220 -0.890729 0.453226 0.425989 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 8.8779 0.5360 0.5757 0.5722 8.8894 0.5701 8.8698 0.5830 0.5312 0.5507 8.8771 0.5397 8.8821 0.5674 0.5662 8.8710 0.5773 0.5518 8.8907 0.5468 0.5740 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 -0.8779 0.4640 0.4243 0.4278 -0.8894 0.4299 -0.8698 0.4170 0.4688 0.4493 -0.8771 0.4603 -0.8821 0.4326 0.4338 -0.8710 0.4227 0.4482 -0.8907 0.4532 0.4260 1.6628 0.8115 0.8011 0.7991 1.6678 0.7974 1.6451 0.8072 0.8059 0.8170 1.6659 0.8109 1.6567 0.8254 0.8292 1.6631 0.8062 0.8265 1.6565 0.8208 0.8254 1.6628 0.8115 0.8011 0.7991 1.6678 0.7974 1.6451 0.8072 0.8059 0.8170 1.6659 0.8109 1.6567 0.8254 0.8292 1.6631 0.8062 0.8265 1.6565 0.8208 0.8254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6193 0.7999 0.2078 0.1930 0.7967 0.7940 0.5944 0.1537 0.8066 0.6954 0.1088 0.1182 0.6505 0.7375 0.7199 0.1576 0.7974 0.6701 0.1589 0.6616 0.7551 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007500398 -533.914703208442 -1.79716 0.19293 -1.60423 0.39586 0.08458 0.48044 1.54803 -0.19094 1.35709 2.15547 5.47877