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:-.4653,2.1329,-.6217;.432,1.8214,-.8685;-.3705,2.213,.3534;2.0785,.0303,-.8097;-.4847,-2.2961,-.7268;-.5712,-2.3597,.2301;.3126,1.5526,2.0034;1.1134,1.2699,1.5465;-1.0532,-1.5397,-.9498;-.2018,.7369,2.1192;2.0299,.9763,-.5305;2.9021,1.3573,-.6933;2.0435,-1.5849,-1.2509;2.1979,-1.7829,-2.1769;1.132,-1.9096,-1.0577;-1.3656,-.7775,1.8325;-1.7914,-.4293,1.0251;-2.0586,-.8743,2.4882;-2.0163,.0685,-.6842;-1.4436,.8956,-.7357;-2.8611,.2893,-1.0805; 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 388.0723069099 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 0.013 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:-.4653,2.1329,-.6217;.432,1.8214,-.8685;-.3705,2.213,.3534;2.0785,.0303,-.8097;-.4847,-2.2961,-.7268;-.5712,-2.3597,.2301;.3126,1.5526,2.0034;1.1134,1.2699,1.5465;-1.0532,-1.5397,-.9498;-.2018,.7369,2.1192;2.0299,.9763,-.5305;2.9021,1.3573,-.6933;2.0435,-1.5849,-1.2509;2.1979,-1.7829,-2.1769;1.132,-1.9096,-1.0577;-1.3656,-.7775,1.8325;-1.7914,-.4293,1.0251;-2.0586,-.8743,2.4882;-2.0163,.0685,-.6842;-1.4436,.8956,-.7357;-2.8611,.2893,-1.0805; -533.96485750 388.07230691 -922.03716441 -1509.38480088 587.34763647 -1064.69508186 530.73022436 2.00609468 35.000013228242 35.000013228242 70.000026456485 -35.072255538025 -3.123882935895 -38.196138473920 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 -530.4581 -530.4058 -530.1735 -530.0940 -530.0545 -529.7750 -529.5443 -30.6730 -30.3650 -30.2344 -30.1223 -29.7570 -29.6123 -29.3364 -16.6777 -16.2350 -16.1956 -15.9741 -15.8864 -15.4215 -15.3277 -13.3079 -13.1535 -12.6585 -12.0380 -11.8527 -11.6665 -11.0771 -10.3732 -10.2000 -10.0482 -10.0006 -9.8187 -9.7111 -9.2725 2.6316 3.5297 4.0758 4.1846 5.2470 5.4076 6.4516 7.3367 7.5441 8.2507 8.5625 8.8204 9.8728 9.9679 22.1572 22.6435 22.9270 23.1484 23.8089 24.1479 24.3552 24.8250 25.4370 25.5609 26.0284 26.2469 26.8310 27.1943 27.4500 27.6691 28.1422 28.7065 28.9213 29.6111 30.3902 30.9752 31.3011 31.8494 32.1478 32.6282 32.6661 33.1553 33.9547 34.3102 34.8122 35.7785 36.2524 38.0793 38.3043 46.5269 46.8492 48.0279 48.1793 48.3201 48.4559 48.4920 48.6692 48.6853 48.7337 48.8369 48.9049 48.9515 49.0348 49.0412 49.3962 49.4828 49.5865 49.8027 50.5214 51.2772 52.4122 52.8739 53.4533 53.8968 54.2730 54.4516 54.8903 66.3851 66.5250 68.3752 68.6659 68.9136 69.8032 70.0749 73.1914 73.4669 73.7050 74.3795 75.1431 76.4479 76.7058 687.2829 688.0963 690.7757 692.7444 694.0606 695.2754 695.9941 -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 -0.891433 0.449935 0.441524 0.462322 -0.869653 0.435635 -0.872089 0.423358 0.451865 0.434196 -0.889529 0.420089 -0.875627 0.417775 0.461650 -0.869330 0.446194 0.422338 -0.895927 0.467801 0.428903 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 8.8914 0.5501 0.5585 0.5377 8.8697 0.5644 8.8721 0.5766 0.5481 0.5658 8.8895 0.5799 8.8756 0.5822 0.5383 8.8693 0.5538 0.5777 8.8959 0.5322 0.5711 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 -0.8914 0.4499 0.4415 0.4623 -0.8697 0.4356 -0.8721 0.4234 0.4519 0.4342 -0.8895 0.4201 -0.8756 0.4178 0.4617 -0.8693 0.4462 0.4223 -0.8959 0.4678 0.4289 1.6733 0.8157 0.8252 0.8129 1.6760 0.8068 1.6537 0.8233 0.8128 0.8290 1.6442 0.8049 1.6540 0.8058 0.8113 1.6550 0.8207 0.8035 1.6595 0.8087 0.7984 1.6733 0.8157 0.8252 0.8129 1.6760 0.8068 1.6537 0.8233 0.8128 0.8290 1.6442 0.8049 1.6540 0.8058 0.8113 1.6550 0.8207 0.8035 1.6595 0.8087 0.7984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7015 0.7011 0.2199 0.1154 0.1281 0.6411 0.1695 0.7696 0.7066 0.1639 0.7690 0.7228 0.1055 0.1070 0.8028 0.8055 0.6481 0.6794 0.8026 0.1335 0.5872 0.7948 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007166268 -533.913599672082 -0.50263 0.00319 -0.49944 -0.35418 -0.07662 -0.43080 -0.54389 -0.01251 -0.55640 0.86291 2.19334 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:-.4715,2.1341,-.6164;.4224,1.8275,-.863;-.3774,2.2077,.3541;2.0822,.0285,-.81;-.4851,-2.2977,-.7254;-.5677,-2.3586,.232;.311,1.5537,2.002;1.1194,1.2724,1.559;-1.0449,-1.534,-.9465;-.1988,.7362,2.1174;2.0355,.9763,-.5358;2.9012,1.3525,-.702;2.0435,-1.5853,-1.2547;2.1937,-1.7823,-2.1803;1.1318,-1.908,-1.0589;-1.3707,-.7702,1.841;-1.7941,-.4412,1.0239;-2.0685,-.8719,2.4897;-2.0189,.0695,-.6812;-1.4269,.8825,-.7468;-2.8572,.2983,-1.086; 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 387.9242251892 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 3.065e-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:-.4715,2.1341,-.6164;.4224,1.8275,-.863;-.3774,2.2077,.3541;2.0822,.0285,-.81;-.4851,-2.2977,-.7254;-.5677,-2.3586,.232;.311,1.5537,2.002;1.1194,1.2724,1.559;-1.0449,-1.534,-.9465;-.1988,.7362,2.1174;2.0355,.9763,-.5358;2.9012,1.3525,-.702;2.0435,-1.5853,-1.2547;2.1937,-1.7823,-2.1803;1.1318,-1.908,-1.0589;-1.3707,-.7702,1.841;-1.7941,-.4412,1.0239;-2.0685,-.8719,2.4897;-2.0189,.0695,-.6812;-1.4269,.8825,-.7468;-2.8572,.2983,-1.086; -533.96475723 387.92422519 -921.88898242 -1509.05380865 587.16482624 -1064.72879461 530.76403739 2.00603040 35.000009430907 35.000009430907 70.000018861813 -35.076884165338 -3.124073213394 -38.200957378731 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 -530.4603 -530.3985 -530.2004 -530.0639 -530.0545 -529.7786 -529.5461 -30.6809 -30.3814 -30.2462 -30.1448 -29.7824 -29.6472 -29.3743 -16.6857 -16.2494 -16.2122 -15.9864 -15.9065 -15.4339 -15.3806 -13.3245 -13.1588 -12.6594 -12.0413 -11.8787 -11.6688 -11.0976 -10.3779 -10.2000 -10.0557 -10.0077 -9.8272 -9.7311 -9.2840 2.6310 3.5561 4.0823 4.1973 5.2307 5.4345 6.4538 7.3332 7.5565 8.2870 8.5671 8.8399 9.8550 9.9542 22.1832 22.6439 22.9028 23.1591 23.8090 24.1507 24.3524 24.8187 25.4261 25.6058 26.0153 26.2672 26.8495 27.1946 27.4542 27.6815 28.1632 28.7216 28.9113 29.5810 30.3805 30.9963 31.2887 31.8763 32.0865 32.6084 32.7205 33.1449 33.9419 34.4090 34.8424 35.7346 36.1604 38.1013 38.3709 46.5089 46.8279 47.9862 48.1814 48.3313 48.4329 48.4759 48.6531 48.6682 48.7125 48.8253 48.9016 48.9292 49.0105 49.0232 49.3845 49.4624 49.5737 49.7779 50.5051 51.2638 52.4390 52.8557 53.4328 53.8995 54.2958 54.4899 54.9054 66.4343 66.5113 68.4658 68.7725 68.9782 69.8950 70.1406 73.2217 73.5508 73.7277 74.4546 75.1503 76.4364 76.6841 687.2905 688.0894 690.8183 692.7445 694.0632 695.2750 695.9833 -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 -0.890994 0.449558 0.442860 0.461505 -0.868770 0.435286 -0.871841 0.422981 0.451247 0.435096 -0.890713 0.420321 -0.875622 0.418060 0.461085 -0.870271 0.446700 0.422689 -0.896321 0.467433 0.429710 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 8.8910 0.5504 0.5571 0.5385 8.8688 0.5647 8.8718 0.5770 0.5488 0.5649 8.8907 0.5797 8.8756 0.5819 0.5389 8.8703 0.5533 0.5773 8.8963 0.5326 0.5703 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 -0.8910 0.4496 0.4429 0.4615 -0.8688 0.4353 -0.8718 0.4230 0.4512 0.4351 -0.8907 0.4203 -0.8756 0.4181 0.4611 -0.8703 0.4467 0.4227 -0.8963 0.4674 0.4297 1.6744 0.8161 0.8246 0.8136 1.6766 0.8069 1.6540 0.8231 0.8135 0.8282 1.6416 0.8045 1.6538 0.8055 0.8118 1.6539 0.8203 0.8032 1.6593 0.8090 0.7979 1.6744 0.8161 0.8246 0.8136 1.6766 0.8069 1.6540 0.8231 0.8135 0.8282 1.6416 0.8045 1.6538 0.8055 0.8118 1.6539 0.8203 0.8032 1.6593 0.8090 0.7979 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7038 0.7006 0.2202 0.1137 0.1282 0.6426 0.1689 0.7702 0.7064 0.1640 0.7705 0.7221 0.1062 0.1068 0.8026 0.8053 0.6486 0.6794 0.8023 0.1330 0.5872 0.7942 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007161795 -533.913762765047 -0.47614 -0.00846 -0.48460 -0.37566 -0.06609 -0.44175 -0.56324 -0.00549 -0.56873 0.86801 2.20630 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:-.4718,2.1336,-.6129;.4188,1.8291,-.862;-.3763,2.2045,.3549;2.0859,.0282,-.8168;-.4814,-2.2979,-.7221;-.5649,-2.3591,.2351;.3095,1.5535,2.0046;1.1216,1.2729,1.5689;-1.0434,-1.5362,-.9441;-.2011,.7363,2.116;2.0431,.9738,-.5351;2.903,1.3499,-.7111;2.0455,-1.5861,-1.2589;2.191,-1.7824,-2.1848;1.1347,-1.9087,-1.0595;-1.3765,-.7709,1.84;-1.7943,-.4337,1.0237;-2.0761,-.8673,2.487;-2.0132,.0673,-.6892;-1.4404,.8947,-.7307;-2.8547,.2883,-1.0909; 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 387.8220143906 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 3.025e-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:-.4718,2.1336,-.6129;.4188,1.8291,-.862;-.3763,2.2045,.3549;2.0859,.0282,-.8168;-.4814,-2.2979,-.7221;-.5649,-2.3591,.2351;.3095,1.5535,2.0046;1.1216,1.2729,1.5689;-1.0434,-1.5362,-.9441;-.2011,.7363,2.116;2.0431,.9738,-.5351;2.903,1.3499,-.7111;2.0455,-1.5861,-1.2589;2.191,-1.7824,-2.1848;1.1347,-1.9087,-1.0595;-1.3765,-.7709,1.84;-1.7943,-.4337,1.0237;-2.0761,-.8673,2.487;-2.0132,.0673,-.6892;-1.4404,.8947,-.7307;-2.8547,.2883,-1.0909; -533.96461654 387.82201439 -921.78663093 -1508.83789934 587.05126841 -1064.75163467 530.78701813 2.00598658 35.000005464175 35.000005464175 70.000010928350 -35.079908860458 -3.124178767251 -38.204087627709 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 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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 -530.4615 -530.4077 -530.1843 -530.0494 -530.0198 -529.7910 -529.5613 -30.6912 -30.3768 -30.2635 -30.1413 -29.7903 -29.6615 -29.4052 -16.6978 -16.2508 -16.2121 -15.9808 -15.9000 -15.4562 -15.4189 -13.3304 -13.1478 -12.6568 -12.0438 -11.8801 -11.6760 -11.1053 -10.3797 -10.2112 -10.0403 -9.9909 -9.8147 -9.7558 -9.3045 2.6359 3.5754 4.0796 4.2143 5.2421 5.4384 6.4500 7.3528 7.5458 8.2947 8.5608 8.8447 9.8954 9.9743 22.1883 22.6497 22.9518 23.1703 23.7961 24.1371 24.3622 24.8272 25.4338 25.6287 26.0188 26.2705 26.8597 27.2224 27.4487 27.6896 28.1711 28.7312 28.9051 29.6036 30.3819 30.9933 31.3013 31.8726 32.0968 32.6139 32.7459 33.1321 33.9498 34.3339 34.8734 35.7397 36.1875 38.1074 38.3546 46.5130 46.8350 47.9953 48.1825 48.3241 48.4290 48.4699 48.6507 48.6770 48.7231 48.8247 48.9092 48.9388 49.0025 49.0273 49.3719 49.4187 49.5707 49.7509 50.4844 51.2736 52.4396 52.8472 53.4591 53.9016 54.2941 54.4963 54.9144 66.4604 66.5538 68.4677 68.7421 69.0323 69.9869 70.2625 73.2742 73.5861 73.7218 74.4876 75.1786 76.4960 76.8402 687.2792 688.1189 690.8456 692.7444 694.0650 695.2940 696.0264 -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 -0.890804 0.449689 0.443152 0.461038 -0.869225 0.435271 -0.871499 0.423574 0.451870 0.434828 -0.891189 0.420064 -0.875546 0.417881 0.461224 -0.869789 0.445926 0.422782 -0.896442 0.467903 0.429293 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 8.8908 0.5503 0.5568 0.5390 8.8692 0.5647 8.8715 0.5764 0.5481 0.5652 8.8912 0.5799 8.8755 0.5821 0.5388 8.8698 0.5541 0.5772 8.8964 0.5321 0.5707 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8908 0.4497 0.4432 0.4610 -0.8692 0.4353 -0.8715 0.4236 0.4519 0.4348 -0.8912 0.4201 -0.8755 0.4179 0.4612 -0.8698 0.4459 0.4228 -0.8964 0.4679 0.4293 1.6742 0.8162 0.8245 0.8141 1.6762 0.8068 1.6544 0.8223 0.8129 0.8284 1.6400 0.8046 1.6539 0.8056 0.8117 1.6541 0.8210 0.8032 1.6590 0.8084 0.7982 1.6742 0.8162 0.8245 0.8141 1.6762 0.8068 1.6544 0.8223 0.8129 0.8284 1.6400 0.8046 1.6539 0.8056 0.8117 1.6541 0.8210 0.8032 1.6590 0.8084 0.7982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7050 0.7003 0.2200 0.1127 0.1285 0.6433 0.1688 0.7704 0.7061 0.1639 0.7708 0.7223 0.1060 0.1068 0.8029 0.8054 0.6487 0.6800 0.8023 0.1332 0.5868 0.7945 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007154769 -533.913800798434 -0.50484 -0.00564 -0.51049 -0.35804 -0.06613 -0.42417 -0.55519 -0.00478 -0.55997 0.86838 2.20724 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:-.4739,2.1336,-.6097;.4172,1.8332,-.8649;-.3733,2.2068,.3587;2.0867,.0275,-.8149;-.48,-2.2972,-.7203;-.5642,-2.3599,.2367;.3092,1.5526,2.0078;1.1206,1.2728,1.5704;-1.0443,-1.5372,-.9424;-.2019,.7355,2.1193;2.0436,.9739,-.5366;2.9048,1.3509,-.7154;2.0458,-1.5864,-1.2615;2.1893,-1.7819,-2.1883;1.1359,-1.9099,-1.0601;-1.379,-.7704,1.8396;-1.7977,-.4327,1.0243;-2.0779,-.8651,2.4879;-2.0134,.0661,-.6884;-1.4359,.89,-.7362;-2.8529,.2877,-1.094; 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 387.7269087689 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 3.037e-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 0.007 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:-.4739,2.1336,-.6097;.4172,1.8332,-.8649;-.3733,2.2068,.3587;2.0867,.0275,-.8149;-.48,-2.2972,-.7203;-.5642,-2.3599,.2367;.3092,1.5526,2.0078;1.1206,1.2728,1.5704;-1.0443,-1.5372,-.9424;-.2019,.7355,2.1193;2.0436,.9739,-.5366;2.9048,1.3509,-.7154;2.0458,-1.5864,-1.2615;2.1893,-1.7819,-2.1883;1.1359,-1.9099,-1.0601;-1.379,-.7704,1.8396;-1.7977,-.4327,1.0243;-2.0779,-.8651,2.4879;-2.0134,.0661,-.6884;-1.4359,.89,-.7362;-2.8529,.2877,-1.094; -533.96461854 387.72690877 -921.69152731 -1508.66145245 586.96992514 -1064.74227374 530.77765520 2.00600433 35.000007520205 35.000007520205 70.000015040410 -35.078710186713 -3.124049388818 -38.202759575531 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 -530.4579 -530.4013 -530.1796 -530.0453 -530.0206 -529.7971 -529.5606 -30.6852 -30.3694 -30.2558 -30.1304 -29.7829 -29.6512 -29.3989 -16.6920 -16.2453 -16.2025 -15.9739 -15.8944 -15.4528 -15.4153 -13.3264 -13.1403 -12.6537 -12.0359 -11.8752 -11.6718 -11.0989 -10.3769 -10.2054 -10.0383 -9.9854 -9.8074 -9.7551 -9.3011 2.6383 3.5705 4.0817 4.2097 5.2425 5.4289 6.4369 7.3543 7.5423 8.2888 8.5600 8.8373 9.8925 9.9664 22.1856 22.6567 22.9421 23.1695 23.8040 24.1422 24.3659 24.8274 25.4293 25.6125 26.0177 26.2735 26.8530 27.2153 27.4434 27.6887 28.1637 28.7240 28.8946 29.6050 30.3842 30.9867 31.3008 31.8707 32.0828 32.6132 32.7400 33.1214 33.9437 34.3470 34.8589 35.7377 36.1703 38.0754 38.3496 46.5080 46.8361 48.0002 48.1828 48.3208 48.4362 48.4771 48.6557 48.6808 48.7271 48.8298 48.9173 48.9436 49.0012 49.0347 49.3734 49.4353 49.5758 49.7576 50.4838 51.2688 52.4507 52.8460 53.4563 53.8922 54.2914 54.5047 54.9068 66.4291 66.5530 68.4402 68.7391 69.0084 69.9570 70.2083 73.2420 73.5543 73.7218 74.4656 75.1823 76.4837 76.8165 687.2679 688.1155 690.8430 692.7290 694.0438 695.2909 695.9981 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 -0.890781 0.449453 0.443356 0.461071 -0.869426 0.435321 -0.871386 0.423520 0.451798 0.434932 -0.891096 0.419720 -0.875631 0.417778 0.461314 -0.869856 0.446221 0.422640 -0.896293 0.468058 0.429288 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 8.8908 0.5505 0.5566 0.5389 8.8694 0.5647 8.8714 0.5765 0.5482 0.5651 8.8911 0.5803 8.8756 0.5822 0.5387 8.8699 0.5538 0.5774 8.8963 0.5319 0.5707 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8908 0.4495 0.4434 0.4611 -0.8694 0.4353 -0.8714 0.4235 0.4518 0.4349 -0.8911 0.4197 -0.8756 0.4178 0.4613 -0.8699 0.4462 0.4226 -0.8963 0.4681 0.4293 1.6741 0.8162 0.8243 0.8141 1.6759 0.8067 1.6545 0.8223 0.8130 0.8283 1.6397 0.8049 1.6537 0.8057 0.8116 1.6540 0.8207 0.8033 1.6593 0.8082 0.7982 1.6741 0.8162 0.8243 0.8141 1.6759 0.8067 1.6545 0.8223 0.8130 0.8283 1.6397 0.8049 1.6537 0.8057 0.8116 1.6540 0.8207 0.8033 1.6593 0.8082 0.7982 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.6999 0.2195 0.1120 0.1287 0.6436 0.1685 0.7705 0.7059 0.1637 0.7710 0.7222 0.1063 0.1068 0.8032 0.8055 0.6487 0.6800 0.8024 0.1330 0.5870 0.7945 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007150242 -533.913832948087 -0.49798 -0.00995 -0.50793 -0.35527 -0.06503 -0.42030 -0.56669 -0.00147 -0.56816 0.87032 2.21216 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:-.4773,2.136,-.6034;.4122,1.8371,-.8665;-.3737,2.2012,.3664;2.0883,.0284,-.8198;-.477,-2.2977,-.7153;-.5604,-2.3605,.2417;.3103,1.5519,2.0131;1.1224,1.2707,1.5781;-1.0391,-1.5358,-.937;-.2037,.7364,2.1236;2.0489,.9735,-.5377;2.9098,1.3507,-.7257;2.0471,-1.588,-1.2682;2.1842,-1.781,-2.1968;1.1384,-1.9115,-1.0618;-1.3865,-.7643,1.8425;-1.8042,-.4365,1.0225;-2.0877,-.8572,2.4889;-2.0112,.0644,-.6911;-1.4337,.8887,-.7379;-2.8482,.2835,-1.1036; 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 387.4322334896 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 3.044e-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 0.009 sec Total time needed 0.014 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:-.4773,2.136,-.6034;.4122,1.8371,-.8665;-.3737,2.2012,.3664;2.0883,.0284,-.8198;-.477,-2.2977,-.7153;-.5604,-2.3605,.2417;.3103,1.5519,2.0131;1.1224,1.2707,1.5781;-1.0391,-1.5358,-.937;-.2037,.7364,2.1236;2.0489,.9735,-.5377;2.9098,1.3507,-.7257;2.0471,-1.588,-1.2682;2.1842,-1.781,-2.1968;1.1384,-1.9115,-1.0618;-1.3865,-.7643,1.8425;-1.8042,-.4365,1.0225;-2.0877,-.8572,2.4889;-2.0112,.0644,-.6911;-1.4337,.8887,-.7379;-2.8482,.2835,-1.1036; -533.96450100 387.43223349 -921.39673449 -1508.07448225 586.67774775 -1064.73328167 530.76878066 2.00602093 35.000003852756 35.000003852756 70.000007705511 -35.077484280634 -3.123812233084 -38.201296513718 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 -530.4641 -530.4027 -530.1834 -530.0427 -530.0135 -529.8083 -529.5684 -30.6851 -30.3650 -30.2552 -30.1206 -29.7818 -29.6452 -29.4017 -16.6921 -16.2427 -16.1888 -15.9684 -15.8940 -15.4609 -15.4197 -13.3275 -13.1278 -12.6541 -12.0327 -11.8767 -11.6698 -11.1032 -10.3815 -10.2069 -10.0345 -9.9787 -9.8031 -9.7573 -9.3097 2.6318 3.5644 4.0771 4.2029 5.2324 5.4171 6.4141 7.3526 7.5294 8.2843 8.5541 8.8269 9.8800 9.9452 22.2003 22.6629 22.9434 23.1679 23.8023 24.1396 24.3671 24.8289 25.4236 25.6009 26.0142 26.2725 26.8472 27.2154 27.4311 27.6887 28.1565 28.7058 28.8596 29.6027 30.3702 30.9811 31.2904 31.8634 32.0504 32.6033 32.7346 33.1008 33.9164 34.3419 34.8607 35.7138 36.1447 38.0694 38.3709 46.4887 46.8306 47.9976 48.1842 48.3247 48.4381 48.4823 48.6599 48.6781 48.7227 48.8258 48.9199 48.9474 48.9997 49.0356 49.3674 49.4251 49.5757 49.7489 50.4685 51.2586 52.4649 52.8330 53.4542 53.8814 54.2969 54.5287 54.9012 66.3871 66.5651 68.4038 68.7449 68.9822 69.9308 70.1622 73.2070 73.5601 73.7250 74.4303 75.1626 76.4379 76.7849 687.2389 688.1112 690.8559 692.7083 694.0252 695.2800 695.9792 -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 -0.890355 0.448876 0.443681 0.460459 -0.869402 0.435159 -0.870922 0.423764 0.451735 0.435290 -0.890862 0.419294 -0.875405 0.417539 0.461158 -0.869993 0.446252 0.422665 -0.896296 0.467914 0.429449 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 8.8904 0.5511 0.5563 0.5395 8.8694 0.5648 8.8709 0.5762 0.5483 0.5647 8.8909 0.5807 8.8754 0.5825 0.5388 8.8700 0.5537 0.5773 8.8963 0.5321 0.5706 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8904 0.4489 0.4437 0.4605 -0.8694 0.4352 -0.8709 0.4238 0.4517 0.4353 -0.8909 0.4193 -0.8754 0.4175 0.4612 -0.8700 0.4463 0.4227 -0.8963 0.4679 0.4294 1.6745 0.8164 0.8243 0.8146 1.6757 0.8067 1.6555 0.8218 0.8132 0.8280 1.6389 0.8053 1.6538 0.8059 0.8117 1.6536 0.8206 0.8032 1.6594 0.8083 0.7981 1.6745 0.8164 0.8243 0.8146 1.6757 0.8067 1.6555 0.8218 0.8132 0.8280 1.6389 0.8053 1.6538 0.8059 0.8117 1.6536 0.8206 0.8032 1.6594 0.8083 0.7981 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7071 0.6986 0.2198 0.1107 0.1298 0.6448 0.1679 0.7710 0.7055 0.1634 0.7713 0.7218 0.1068 0.1068 0.8036 0.8057 0.6492 0.6803 0.8024 0.1327 0.5869 0.7944 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007140373 -533.913850281024 -0.50288 -0.01385 -0.51673 -0.36427 -0.05942 -0.42369 -0.58907 0.00703 -0.58204 0.88617 2.25246 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:-.4817,2.1365,-.5937;.4069,1.8462,-.8664;-.3713,2.198,.3759;2.0947,.0272,-.8198;-.4721,-2.2986,-.7081;-.5538,-2.3614,.2489;.3076,1.5498,2.016;1.1246,1.2681,1.5902;-1.0332,-1.5357,-.9294;-.2064,.7343,2.1271;2.0544,.9746,-.5473;2.9156,1.3491,-.7363;2.0488,-1.5896,-1.2798;2.1756,-1.7793,-2.2107;1.1425,-1.9142,-1.0649;-1.3982,-.7602,1.8456;-1.8101,-.4308,1.0236;-2.1025,-.8454,2.4897;-2.0076,.0598,-.6955;-1.4335,.887,-.7359;-2.8414,.2744,-1.1171; 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 387.1460954725 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 3.043e-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 0.009 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:-.4817,2.1365,-.5937;.4069,1.8462,-.8664;-.3713,2.198,.3759;2.0947,.0272,-.8198;-.4721,-2.2986,-.7081;-.5538,-2.3614,.2489;.3076,1.5498,2.016;1.1246,1.2681,1.5902;-1.0332,-1.5357,-.9294;-.2064,.7343,2.1271;2.0544,.9746,-.5473;2.9156,1.3491,-.7363;2.0488,-1.5896,-1.2798;2.1756,-1.7793,-2.2107;1.1425,-1.9142,-1.0649;-1.3982,-.7602,1.8456;-1.8101,-.4308,1.0236;-2.1025,-.8454,2.4897;-2.0076,.0598,-.6955;-1.4335,.887,-.7359;-2.8414,.2744,-1.1171; -533.96433187 387.14609547 -921.11042734 -1507.50895901 586.39853168 -1064.73309640 530.76876453 2.00602064 35.000002587639 35.000002587639 70.000005175278 -35.077585097525 -3.123671099776 -38.201256197301 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 -530.4610 -530.4028 -530.1713 -530.0302 -529.9866 -529.8127 -529.5986 -30.6813 -30.3531 -30.2526 -30.1073 -29.7820 -29.6426 -29.4157 -16.6939 -16.2369 -16.1720 -15.9560 -15.8835 -15.4841 -15.4293 -13.3259 -13.1112 -12.6501 -12.0279 -11.8692 -11.6787 -11.1007 -10.3783 -10.2100 -10.0267 -9.9633 -9.7865 -9.7621 -9.3273 2.6333 3.5702 4.0770 4.2049 5.2339 5.3997 6.3896 7.3645 7.5241 8.2931 8.5369 8.8257 9.8870 9.9361 22.2160 22.6758 22.9563 23.1777 23.7874 24.1396 24.3716 24.8282 25.4139 25.5932 25.9966 26.2898 26.8446 27.2166 27.4112 27.7055 28.1535 28.7042 28.8375 29.6158 30.3688 30.9792 31.3011 31.8518 32.0380 32.6062 32.7636 33.1004 33.8915 34.3306 34.8597 35.6963 36.1085 38.0270 38.3599 46.4825 46.8314 48.0028 48.1868 48.3188 48.4455 48.4917 48.6617 48.6876 48.7274 48.8278 48.9272 48.9582 48.9868 49.0519 49.3495 49.4105 49.5738 49.7455 50.4362 51.2538 52.4825 52.8143 53.4531 53.8799 54.2981 54.5492 54.8832 66.3590 66.6144 68.3993 68.7346 68.9679 69.9423 70.1745 73.1923 73.5649 73.7335 74.4125 75.1764 76.4025 76.7898 687.2101 688.1268 690.8788 692.6714 694.0104 695.2575 695.9731 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 -0.890581 0.448818 0.444424 0.460061 -0.869700 0.434984 -0.870095 0.423766 0.451953 0.435665 -0.891087 0.418767 -0.875747 0.417464 0.461038 -0.870081 0.446262 0.422709 -0.896210 0.468135 0.429456 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 8.8906 0.5512 0.5556 0.5399 8.8697 0.5650 8.8701 0.5762 0.5480 0.5643 8.8911 0.5812 8.8757 0.5825 0.5390 8.8701 0.5537 0.5773 8.8962 0.5319 0.5705 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 -0.8906 0.4488 0.4444 0.4601 -0.8697 0.4350 -0.8701 0.4238 0.4520 0.4357 -0.8911 0.4188 -0.8757 0.4175 0.4610 -0.8701 0.4463 0.4227 -0.8962 0.4681 0.4295 1.6742 0.8162 0.8238 0.8150 1.6751 0.8066 1.6567 0.8213 0.8131 0.8277 1.6371 0.8057 1.6531 0.8060 0.8118 1.6533 0.8206 0.8032 1.6597 0.8080 0.7981 1.6742 0.8162 0.8238 0.8150 1.6751 0.8066 1.6567 0.8213 0.8131 0.8277 1.6371 0.8057 1.6531 0.8060 0.8118 1.6533 0.8206 0.8032 1.6597 0.8080 0.7981 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7088 0.6971 0.2195 0.1087 0.1308 0.6465 0.1667 0.7717 0.7046 0.1630 0.7724 0.7212 0.1075 0.1070 0.8041 0.8058 0.6496 0.6806 0.8024 0.1324 0.5868 0.7944 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007128004 -533.913861205336 -0.49485 -0.02173 -0.51658 -0.35530 -0.05416 -0.40947 -0.58221 0.01296 -0.56925 0.87095 2.21379 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:-.4815,2.1357,-.5875;.407,1.8497,-.8626;-.3686,2.1946,.3816;2.093,.0321,-.8357;-.4684,-2.2986,-.703;-.5504,-2.3632,.2538;.3063,1.5478,2.0166;1.1233,1.2652,1.5921;-1.0313,-1.5368,-.9238;-.209,.7332,2.1277;2.0573,.974,-.5451;2.9165,1.3487,-.7387;2.0502,-1.5903,-1.2859;2.1714,-1.7784,-2.2176;1.1454,-1.9156,-1.0665;-1.4054,-.7557,1.8487;-1.8138,-.428,1.0245;-2.1119,-.837,2.4907;-2.0036,.0573,-.6977;-1.4326,.8867,-.7341;-2.8352,.2683,-1.1253; 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 387.1345446132 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 3.039e-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 0.017 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:-.4815,2.1357,-.5875;.407,1.8497,-.8626;-.3686,2.1946,.3816;2.093,.0321,-.8357;-.4684,-2.2986,-.703;-.5504,-2.3632,.2538;.3063,1.5478,2.0166;1.1233,1.2652,1.5921;-1.0313,-1.5368,-.9238;-.209,.7332,2.1277;2.0573,.974,-.5451;2.9165,1.3487,-.7387;2.0502,-1.5903,-1.2859;2.1714,-1.7784,-2.2176;1.1454,-1.9156,-1.0665;-1.4054,-.7557,1.8487;-1.8138,-.428,1.0245;-2.1119,-.837,2.4907;-2.0036,.0573,-.6977;-1.4326,.8867,-.7341;-2.8352,.2683,-1.1253; -533.96433000 387.13454461 -921.09887461 -1507.48369974 586.38482513 -1064.73913459 530.77480459 2.00600919 35.000002685087 35.000002685087 70.000005370174 -35.078402737322 -3.123734515309 -38.202137252631 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 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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 -530.4642 -530.4007 -530.1657 -530.0254 -529.9859 -529.8052 -529.5991 -30.6831 -30.3516 -30.2537 -30.1093 -29.7852 -29.6489 -29.4184 -16.6969 -16.2371 -16.1654 -15.9550 -15.8839 -15.4908 -15.4303 -13.3279 -13.1066 -12.6500 -12.0265 -11.8710 -11.6806 -11.1049 -10.3806 -10.2092 -10.0201 -9.9582 -9.7902 -9.7648 -9.3284 2.6364 3.5745 4.0782 4.2086 5.2308 5.4079 6.3933 7.3738 7.5249 8.3022 8.5426 8.8319 9.8953 9.9273 22.2117 22.6828 22.9570 23.1727 23.7886 24.1357 24.3729 24.8422 25.4164 25.6000 25.9955 26.2860 26.8474 27.2321 27.4187 27.7084 28.1680 28.7076 28.8300 29.6285 30.3745 30.9938 31.3016 31.8585 32.0265 32.6019 32.7649 33.1162 33.8733 34.3208 34.8585 35.6990 36.1057 38.0330 38.3595 46.4815 46.8352 48.0112 48.1874 48.3170 48.4440 48.4935 48.6597 48.6863 48.7295 48.8275 48.9253 48.9581 48.9828 49.0426 49.3452 49.4096 49.5761 49.7437 50.4281 51.2490 52.4877 52.8026 53.4607 53.8805 54.3041 54.5578 54.8836 66.3755 66.6491 68.4226 68.7468 68.9880 69.9497 70.1963 73.2013 73.5824 73.7408 74.4354 75.1467 76.3908 76.8122 687.2067 688.1325 690.8913 692.6846 694.0134 695.2594 695.9841 -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 -0.890707 0.448292 0.444684 0.459388 -0.869955 0.434915 -0.870092 0.424176 0.452089 0.435923 -0.890794 0.418716 -0.875208 0.417106 0.461075 -0.870016 0.446210 0.422715 -0.896269 0.468300 0.429452 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 8.8907 0.5517 0.5553 0.5406 8.8700 0.5651 8.8701 0.5758 0.5479 0.5641 8.8908 0.5813 8.8752 0.5829 0.5389 8.8700 0.5538 0.5773 8.8963 0.5317 0.5705 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 -0.8907 0.4483 0.4447 0.4594 -0.8700 0.4349 -0.8701 0.4242 0.4521 0.4359 -0.8908 0.4187 -0.8752 0.4171 0.4611 -0.8700 0.4462 0.4227 -0.8963 0.4683 0.4295 1.6739 0.8166 0.8238 0.8157 1.6746 0.8064 1.6573 0.8208 0.8131 0.8275 1.6370 0.8056 1.6537 0.8062 0.8117 1.6532 0.8206 0.8032 1.6597 0.8079 0.7981 1.6739 0.8166 0.8238 0.8157 1.6746 0.8064 1.6573 0.8208 0.8131 0.8275 1.6370 0.8056 1.6537 0.8062 0.8117 1.6532 0.8206 0.8032 1.6597 0.8079 0.7981 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7096 0.6960 0.2195 0.1084 0.1319 0.6472 0.1668 0.7722 0.7041 0.1626 0.7723 0.7207 0.1080 0.1073 0.8043 0.8061 0.6500 0.6809 0.8024 0.1321 0.5866 0.7943 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007125974 -533.913867597165 -0.50451 -0.02130 -0.52582 -0.35052 -0.05362 -0.40415 -0.60417 0.02040 -0.58377 0.88352 2.24572 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:-.4795,2.1366,-.5889;.4087,1.8466,-.8614;-.3693,2.189,.3812;2.0923,.0325,-.8317;-.4679,-2.2987,-.7023;-.5498,-2.3644,.2544;.3079,1.5472,2.0157;1.1214,1.261,1.5874;-1.0309,-1.5366,-.9222;-.2115,.735,2.1267;2.0548,.9763,-.5478;2.9161,1.3492,-.7349;2.0497,-1.5886,-1.2879;2.1693,-1.7768,-2.2196;1.1456,-1.9144,-1.0667;-1.4051,-.7523,1.8506;-1.8144,-.432,1.0236;-2.1122,-.8343,2.4917;-2.0014,.0582,-.6976;-1.4321,.8887,-.7329;-2.8329,.2679,-1.1253; 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 387.2275990318 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 3.033e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 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:-.4795,2.1366,-.5889;.4087,1.8466,-.8614;-.3693,2.189,.3812;2.0923,.0325,-.8317;-.4679,-2.2987,-.7023;-.5498,-2.3644,.2544;.3079,1.5472,2.0157;1.1214,1.261,1.5874;-1.0309,-1.5366,-.9222;-.2115,.735,2.1267;2.0548,.9763,-.5478;2.9161,1.3492,-.7349;2.0497,-1.5886,-1.2879;2.1693,-1.7768,-2.2196;1.1456,-1.9144,-1.0667;-1.4051,-.7523,1.8506;-1.8144,-.432,1.0236;-2.1122,-.8343,2.4917;-2.0014,.0582,-.6976;-1.4321,.8887,-.7329;-2.8329,.2679,-1.1253; -533.96440801 387.22759903 -921.19200704 -1507.66022094 586.46821390 -1064.74159167 530.77718366 2.00600483 35.000001027075 35.000001027075 70.000002054149 -35.078688346278 -3.123828207845 -38.202516554123 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 -530.4705 -530.4083 -530.1740 -530.0281 -529.9993 -529.7955 -529.5985 -30.6899 -30.3584 -30.2593 -30.1182 -29.7876 -29.6544 -29.4161 -16.7019 -16.2443 -16.1755 -15.9627 -15.8913 -15.4923 -15.4199 -13.3322 -13.1176 -12.6580 -12.0342 -11.8732 -11.6802 -11.1068 -10.3864 -10.2149 -10.0288 -9.9686 -9.7928 -9.7570 -9.3309 2.6316 3.5722 4.0762 4.2075 5.2209 5.4120 6.4091 7.3717 7.5250 8.3045 8.5498 8.8414 9.8958 9.9309 22.2098 22.6714 22.9517 23.1696 23.7797 24.1300 24.3687 24.8397 25.4144 25.6030 25.9909 26.2827 26.8444 27.2287 27.4180 27.7083 28.1783 28.6961 28.8390 29.6282 30.3693 31.0059 31.2977 31.8612 32.0379 32.6057 32.7735 33.1303 33.8637 34.3113 34.8565 35.7081 36.1190 38.0649 38.3855 46.4823 46.8350 48.0044 48.1840 48.3179 48.4420 48.4852 48.6538 48.6795 48.7231 48.8184 48.9201 48.9487 48.9879 49.0413 49.3425 49.4087 49.5737 49.7419 50.4308 51.2368 52.4862 52.8118 53.4574 53.8875 54.3062 54.5574 54.8873 66.4174 66.6491 68.4415 68.7541 68.9791 69.9551 70.1973 73.2173 73.6123 73.7360 74.4458 75.1642 76.3761 76.8279 687.2143 688.1326 690.8954 692.7084 694.0305 695.2457 696.0127 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 -0.890816 0.448615 0.444202 0.459731 -0.869805 0.434732 -0.869993 0.423899 0.452141 0.435998 -0.890956 0.419184 -0.875437 0.417326 0.461066 -0.870046 0.446130 0.422828 -0.896488 0.468131 0.429559 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 8.8908 0.5514 0.5558 0.5403 8.8698 0.5653 8.8700 0.5761 0.5479 0.5640 8.8910 0.5808 8.8754 0.5827 0.5389 8.8700 0.5539 0.5772 8.8965 0.5319 0.5704 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 -0.8908 0.4486 0.4442 0.4597 -0.8698 0.4347 -0.8700 0.4239 0.4521 0.4360 -0.8910 0.4192 -0.8754 0.4173 0.4611 -0.8700 0.4461 0.4228 -0.8965 0.4681 0.4296 1.6740 0.8164 0.8243 0.8154 1.6747 0.8065 1.6576 0.8212 0.8131 0.8275 1.6375 0.8053 1.6535 0.8060 0.8117 1.6532 0.8207 0.8031 1.6593 0.8082 0.7980 1.6740 0.8164 0.8243 0.8154 1.6747 0.8065 1.6576 0.8212 0.8131 0.8275 1.6375 0.8053 1.6535 0.8060 0.8117 1.6532 0.8207 0.8031 1.6593 0.8082 0.7980 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7089 0.6959 0.2203 0.1090 0.1326 0.6470 0.1667 0.7725 0.7040 0.1625 0.7722 0.7204 0.1081 0.1077 0.8039 0.8059 0.6501 0.6809 0.8023 0.1322 0.5862 0.7943 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007131183 -533.913872733066 -0.51347 -0.01676 -0.53023 -0.37141 -0.05165 -0.42306 -0.59374 0.01699 -0.57675 0.89037 2.26314 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:-.479,2.1358,-.5894;.4101,1.8467,-.8616;-.3688,2.1902,.3808;2.0909,.0327,-.832;-.4679,-2.2997,-.7014;-.5483,-2.3647,.2555;.3064,1.5453,2.0134;1.1215,1.2575,1.5884;-1.0278,-1.535,-.9205;-.2127,.7331,2.1267;2.0529,.9764,-.5479;2.9151,1.35,-.7334;2.0491,-1.5877,-1.2896;2.1673,-1.7749,-2.2219;1.1455,-1.9139,-1.0673;-1.4064,-.7529,1.8512;-1.8142,-.4294,1.025;-2.1134,-.8305,2.4932;-2.0009,.0572,-.6968;-1.4293,.8862,-.7338;-2.8313,.2677,-1.1265; 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 387.3014175535 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 3.034e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.025 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:-.479,2.1358,-.5894;.4101,1.8467,-.8616;-.3688,2.1902,.3808;2.0909,.0327,-.832;-.4679,-2.2997,-.7014;-.5483,-2.3647,.2555;.3064,1.5453,2.0134;1.1215,1.2575,1.5884;-1.0278,-1.535,-.9205;-.2127,.7331,2.1267;2.0529,.9764,-.5479;2.9151,1.35,-.7334;2.0491,-1.5877,-1.2896;2.1673,-1.7749,-2.2219;1.1455,-1.9139,-1.0673;-1.4064,-.7529,1.8512;-1.8142,-.4294,1.025;-2.1134,-.8305,2.4932;-2.0009,.0572,-.6968;-1.4293,.8862,-.7338;-2.8313,.2677,-1.1265; -533.96446146 387.30141755 -921.26587901 -1507.81066889 586.54478988 -1064.73719873 530.77273727 2.00601335 35.000002939891 35.000002939891 70.000005879782 -35.078166455491 -3.123846803579 -38.202013259070 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 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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 -530.4655 -530.4070 -530.1708 -530.0305 -530.0000 -529.7929 -529.6007 -30.6870 -30.3578 -30.2558 -30.1158 -29.7842 -29.6521 -29.4105 -16.7010 -16.2415 -16.1757 -15.9587 -15.8919 -15.4905 -15.4132 -13.3297 -13.1171 -12.6568 -12.0340 -11.8688 -11.6835 -11.1043 -10.3832 -10.2131 -10.0272 -9.9688 -9.7947 -9.7541 -9.3274 2.6324 3.5696 4.0778 4.2052 5.2225 5.4078 6.4074 7.3728 7.5311 8.3086 8.5488 8.8414 9.8953 9.9317 22.2104 22.6723 22.9483 23.1691 23.7743 24.1313 24.3643 24.8373 25.4140 25.5966 25.9851 26.2793 26.8413 27.2269 27.4163 27.7129 28.1749 28.7043 28.8444 29.6343 30.3740 31.0111 31.3019 31.8634 32.0379 32.6079 32.7742 33.1406 33.8632 34.3301 34.8523 35.7066 36.1140 38.0535 38.3754 46.4889 46.8380 48.0071 48.1833 48.3188 48.4421 48.4898 48.6546 48.6836 48.7249 48.8179 48.9186 48.9485 48.9866 49.0419 49.3445 49.4141 49.5719 49.7511 50.4281 51.2335 52.4883 52.8063 53.4528 53.8882 54.3020 54.5590 54.8847 66.4070 66.6582 68.4519 68.7489 68.9671 69.9424 70.1804 73.2157 73.6096 73.7463 74.4392 75.1602 76.3707 76.8207 687.2156 688.1351 690.8926 692.7130 694.0412 695.2472 696.0165 -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 -0.891065 0.448638 0.444385 0.459745 -0.869793 0.434772 -0.870102 0.423867 0.452095 0.435946 -0.890804 0.419133 -0.875394 0.417367 0.460929 -0.870089 0.446285 0.422840 -0.896413 0.468042 0.429615 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 8.8911 0.5514 0.5556 0.5403 8.8698 0.5652 8.8701 0.5761 0.5479 0.5641 8.8908 0.5809 8.8754 0.5826 0.5391 8.8701 0.5537 0.5772 8.8964 0.5320 0.5704 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 -0.8911 0.4486 0.4444 0.4597 -0.8698 0.4348 -0.8701 0.4239 0.4521 0.4359 -0.8908 0.4191 -0.8754 0.4174 0.4609 -0.8701 0.4463 0.4228 -0.8964 0.4680 0.4296 1.6739 0.8164 0.8240 0.8154 1.6748 0.8064 1.6574 0.8212 0.8132 0.8276 1.6378 0.8054 1.6536 0.8060 0.8119 1.6533 0.8206 0.8031 1.6595 0.8083 0.7979 1.6739 0.8164 0.8240 0.8154 1.6748 0.8064 1.6574 0.8212 0.8132 0.8276 1.6378 0.8054 1.6536 0.8060 0.8119 1.6533 0.8206 0.8031 1.6595 0.8083 0.7979 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7085 0.6958 0.2204 0.1093 0.1324 0.6468 0.1668 0.7726 0.7037 0.1628 0.7722 0.7201 0.1084 0.1080 0.8039 0.8059 0.6500 0.6807 0.8023 0.1322 0.5861 0.7942 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007134568 -533.913875672287 -0.50281 -0.01824 -0.52105 -0.36063 -0.05354 -0.41417 -0.58794 0.01648 -0.57146 0.87726 2.22982 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:-.479,2.1358,-.5894;.4101,1.8467,-.8616;-.3688,2.1902,.3808;2.0909,.0327,-.832;-.4679,-2.2997,-.7014;-.5483,-2.3647,.2555;.3064,1.5453,2.0134;1.1215,1.2575,1.5884;-1.0278,-1.535,-.9205;-.2127,.7331,2.1267;2.0529,.9764,-.5479;2.9151,1.35,-.7334;2.0491,-1.5877,-1.2896;2.1673,-1.7749,-2.2219;1.1455,-1.9139,-1.0673;-1.4064,-.7529,1.8512;-1.8142,-.4294,1.025;-2.1134,-.8305,2.4932;-2.0009,.0572,-.6968;-1.4293,.8862,-.7338;-2.8313,.2677,-1.1265; 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 387.3014175535 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 3.034e-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:-.479,2.1358,-.5894;.4101,1.8467,-.8616;-.3688,2.1902,.3808;2.0909,.0327,-.832;-.4679,-2.2997,-.7014;-.5483,-2.3647,.2555;.3064,1.5453,2.0134;1.1215,1.2575,1.5884;-1.0278,-1.535,-.9205;-.2127,.7331,2.1267;2.0529,.9764,-.5479;2.9151,1.35,-.7334;2.0491,-1.5877,-1.2896;2.1673,-1.7749,-2.2219;1.1455,-1.9139,-1.0673;-1.4064,-.7529,1.8512;-1.8142,-.4294,1.025;-2.1134,-.8305,2.4932;-2.0009,.0572,-.6968;-1.4293,.8862,-.7338;-2.8313,.2677,-1.1265; -533.96447332 387.30141755 -921.26589087 -1507.81135979 586.54546892 -1064.73796501 530.77349169 2.00601195 35.000002939092 35.000002939092 70.000005878183 -35.078188170161 -3.123847563121 -38.202035733282 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 -530.4665 -530.4066 -530.1719 -530.0303 -530.0033 -529.7949 -529.6006 -30.6872 -30.3580 -30.2560 -30.1165 -29.7844 -29.6526 -29.4108 -16.7011 -16.2417 -16.1761 -15.9590 -15.8922 -15.4905 -15.4137 -13.3301 -13.1175 -12.6568 -12.0343 -11.8692 -11.6835 -11.1047 -10.3836 -10.2130 -10.0276 -9.9696 -9.7950 -9.7546 -9.3276 2.6322 3.5695 4.0777 4.2051 5.2224 5.4076 6.4072 7.3727 7.5310 8.3084 8.5488 8.8413 9.8951 9.9314 22.2103 22.6721 22.9481 23.1690 23.7742 24.1311 24.3642 24.8371 25.4139 25.5964 25.9850 26.2791 26.8412 27.2268 27.4162 27.7127 28.1746 28.7041 28.8439 29.6341 30.3740 31.0109 31.3016 31.8630 32.0376 32.6076 32.7738 33.1402 33.8628 34.3298 34.8521 35.7064 36.1138 38.0531 38.3753 46.4887 46.8377 48.0068 48.1832 48.3185 48.4420 48.4895 48.6542 48.6834 48.7248 48.8179 48.9184 48.9478 48.9863 49.0416 49.3445 49.4137 49.5718 49.7506 50.4280 51.2334 52.4880 52.8058 53.4525 53.8879 54.3017 54.5587 54.8846 66.4067 66.6579 68.4517 68.7490 68.9670 69.9421 70.1798 73.2156 73.6094 73.7462 74.4390 75.1600 76.3703 76.8204 687.2151 688.1341 690.8915 692.7131 694.0399 695.2465 696.0153 -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 -0.891088 0.448651 0.444394 0.459760 -0.869808 0.434777 -0.870100 0.423867 0.452102 0.435948 -0.890847 0.419152 -0.875388 0.417365 0.460932 -0.870082 0.446283 0.422837 -0.896425 0.468050 0.429621 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 8.8911 0.5513 0.5556 0.5402 8.8698 0.5652 8.8701 0.5761 0.5479 0.5641 8.8908 0.5808 8.8754 0.5826 0.5391 8.8701 0.5537 0.5772 8.8964 0.5319 0.5704 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 -0.8911 0.4487 0.4444 0.4598 -0.8698 0.4348 -0.8701 0.4239 0.4521 0.4359 -0.8908 0.4192 -0.8754 0.4174 0.4609 -0.8701 0.4463 0.4228 -0.8964 0.4681 0.4296 1.6739 0.8164 0.8240 0.8154 1.6748 0.8064 1.6574 0.8212 0.8132 0.8276 1.6377 0.8053 1.6536 0.8060 0.8119 1.6533 0.8206 0.8031 1.6595 0.8083 0.7979 1.6739 0.8164 0.8240 0.8154 1.6748 0.8064 1.6574 0.8212 0.8132 0.8276 1.6377 0.8053 1.6536 0.8060 0.8119 1.6533 0.8206 0.8031 1.6595 0.8083 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7085 0.6958 0.2204 0.1093 0.1324 0.6468 0.1668 0.7725 0.7037 0.1628 0.7723 0.7201 0.1084 0.1080 0.8039 0.8059 0.6500 0.6807 0.8023 0.1322 0.5861 0.7942 0 1 0 2 0 19 1 10 2 6 3 10 3 12 4 5 4 8 4 14 6 7 6 9 8 18 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007134568 -533.913887532273 -0.50281 -0.01821 -0.52102 -0.36063 -0.05356 -0.41420 -0.58794 0.01650 -0.57144 0.87725 2.22978