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:-.528,.1136,-1.9777;-.572,-.0278,-2.9248;-.1157,-.6876,-1.5903;2.3487,.4271,-.1491;-1.1509,-1.1583,1.5253;-1.8994,-.8846,.9637;-2.7745,.2903,-.2539;-2.1163,.2795,-.9678;-.5386,-1.5912,.9124;-2.5781,1.0952,.234;2.7706,-.4677,-.0289;3.0806,-.4912,.8786;.6811,-1.8973,-.6017;1.5328,-1.4371,-.3507;.917,-2.7621,-.9415;1.3599,1.7362,-.3318;.7652,1.7381,.447;.7822,1.489,-1.0653;-.4214,1.4029,1.7028;-.6191,.4349,1.7416;-.3344,1.7035,2.6079; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.4760964841 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 3.063e-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:-.528,.1136,-1.9777;-.572,-.0278,-2.9248;-.1157,-.6876,-1.5903;2.3487,.4271,-.1491;-1.1509,-1.1583,1.5253;-1.8994,-.8846,.9637;-2.7745,.2903,-.2539;-2.1163,.2795,-.9678;-.5386,-1.5912,.9124;-2.5781,1.0952,.234;2.7706,-.4677,-.0289;3.0806,-.4912,.8786;.6811,-1.8973,-.6017;1.5328,-1.4371,-.3507;.917,-2.7621,-.9415;1.3599,1.7362,-.3318;.7652,1.7381,.447;.7822,1.489,-1.0653;-.4214,1.4029,1.7028;-.6191,.4349,1.7416;-.3344,1.7035,2.6079; -533.96746472 395.47609648 -929.44356120 -1524.02032475 594.57676355 -1064.73505306 530.76758835 2.00602877 34.999977479620 34.999977479620 69.999954959240 -35.077517690368 -3.125049588818 -38.202567279186 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 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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 -530.7005 -530.6509 -530.2228 -530.0309 -529.7770 -529.7663 -529.7197 -30.8978 -30.5058 -30.2375 -30.1380 -29.8143 -29.5593 -29.4564 -16.9427 -16.5349 -16.1307 -16.0954 -15.6851 -15.6054 -15.4904 -13.5398 -12.9244 -12.7577 -12.0340 -11.9208 -11.7539 -11.1492 -10.5852 -10.4033 -10.1469 -9.9895 -9.7563 -9.5497 -9.3899 2.4336 3.6702 3.8362 4.2194 5.0226 5.9352 6.0562 7.5282 7.9570 8.4370 8.7463 8.9354 9.5757 9.9243 22.0342 22.6026 22.9431 23.3797 23.6462 24.1606 24.5223 24.9756 25.2114 25.5074 26.1084 26.5071 26.7602 27.2005 27.4423 27.8283 28.3470 28.6533 28.8619 29.5012 29.9799 30.6603 31.2739 31.6297 32.0969 32.4359 32.9824 33.3929 33.8268 34.3167 35.1641 36.0299 37.0794 37.6354 38.1865 46.5376 47.3992 48.0028 48.0846 48.1286 48.2852 48.3484 48.4412 48.5523 48.7748 48.8366 48.9022 49.0325 49.1000 49.1162 49.2804 49.5907 49.6967 49.7764 50.1506 51.3247 52.0813 52.5244 53.3955 53.7559 54.1348 54.8067 54.9677 66.9937 68.2364 68.3028 68.8948 69.3757 70.0186 70.0980 73.3177 73.6429 74.2702 74.5637 74.9181 75.6483 76.5719 686.7509 688.8052 691.2087 692.7308 694.3474 695.5828 696.1560 -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 -0.872788 0.427613 0.456704 0.462356 -0.886759 0.440712 -0.861477 0.440383 0.438452 0.420632 -0.876355 0.420939 -0.887072 0.467636 0.430904 -0.890253 0.453919 0.434001 -0.889293 0.448476 0.421271 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 8.8728 0.5724 0.5433 0.5376 8.8868 0.5593 8.8615 0.5596 0.5615 0.5794 8.8764 0.5791 8.8871 0.5324 0.5691 8.8903 0.5461 0.5660 8.8893 0.5515 0.5787 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 -0.8728 0.4276 0.4567 0.4624 -0.8868 0.4407 -0.8615 0.4404 0.4385 0.4206 -0.8764 0.4209 -0.8871 0.4676 0.4309 -0.8903 0.4539 0.4340 -0.8893 0.4485 0.4213 1.6720 0.7992 0.8135 0.8132 1.6621 0.8254 1.6631 0.8231 0.8216 0.8137 1.6604 0.8037 1.6712 0.8066 0.7966 1.6609 0.8174 0.8194 1.6340 0.8282 0.8042 1.6720 0.7992 0.8135 0.8132 1.6621 0.8254 1.6631 0.8231 0.8216 0.8137 1.6604 0.8037 1.6712 0.8066 0.7966 1.6609 0.8174 0.8194 1.6340 0.8282 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7970 0.6616 0.1078 0.1451 0.6235 0.1899 0.7044 0.7293 0.1846 0.1236 0.7153 0.7920 0.8024 0.1999 0.6034 0.7934 0.6785 0.7466 0.1385 0.6393 0.8022 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007544281 -533.916357834923 0.64847 0.01633 0.66480 -0.62749 0.00476 -0.62272 -0.22713 -0.08608 -0.31321 0.96324 2.44837 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:-.5296,.1137,-1.9782;-.5691,-.0263,-2.9252;-.1155,-.6863,-1.59;2.3501,.4278,-.1483;-1.1541,-1.158,1.5271;-1.9005,-.8865,.9613;-2.7766,.2907,-.2525;-2.1192,.2756,-.9672;-.539,-1.5926,.9181;-2.5767,1.0958,.2327;2.7703,-.4677,-.0275;3.0807,-.4912,.8792;.681,-1.8967,-.5995;1.5344,-1.4376,-.3525;.9143,-2.7612,-.9419;1.3611,1.7363,-.3325;.7649,1.739,.4452;.7836,1.494,-1.068;-.4223,1.4021,1.7023;-.615,.433,1.7398;-.3331,1.7016,2.6075; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.4007154987 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 3.063e-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 0.027 sec Total time needed 0.032 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:-.5296,.1137,-1.9782;-.5691,-.0263,-2.9252;-.1155,-.6863,-1.59;2.3501,.4278,-.1483;-1.1541,-1.158,1.5271;-1.9005,-.8865,.9613;-2.7766,.2907,-.2525;-2.1192,.2756,-.9672;-.539,-1.5926,.9181;-2.5767,1.0958,.2327;2.7703,-.4677,-.0275;3.0807,-.4912,.8792;.681,-1.8967,-.5995;1.5344,-1.4376,-.3525;.9143,-2.7612,-.9419;1.3611,1.7363,-.3325;.7649,1.739,.4452;.7836,1.494,-1.068;-.4223,1.4021,1.7023;-.615,.433,1.7398;-.3331,1.7016,2.6075; -533.96739743 395.40071550 -929.36811293 -1523.87179569 594.50368276 -1064.73583194 530.76843451 2.00602704 34.999970787456 34.999970787456 69.999941574912 -35.077651395919 -3.125010610252 -38.202662006171 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 -530.6991 -530.6472 -530.2192 -530.0266 -529.7728 -529.7712 -529.7203 -30.8957 -30.5057 -30.2359 -30.1383 -29.8128 -29.5614 -29.4551 -16.9394 -16.5363 -16.1264 -16.0989 -15.6851 -15.6024 -15.4908 -13.5367 -12.9217 -12.7589 -12.0322 -11.9168 -11.7529 -11.1500 -10.5827 -10.4026 -10.1487 -9.9879 -9.7525 -9.5523 -9.3875 2.4346 3.6734 3.8396 4.2217 5.0303 5.9225 6.0551 7.5255 7.9555 8.4226 8.7446 8.9321 9.5723 9.9198 22.0350 22.6045 22.9464 23.3783 23.6515 24.1594 24.5268 24.9754 25.2081 25.5104 26.1148 26.5095 26.7599 27.2021 27.4318 27.8303 28.3336 28.6461 28.8728 29.5049 29.9710 30.6531 31.2727 31.6330 32.0893 32.4357 32.9884 33.3890 33.8402 34.3174 35.1600 36.0197 37.0592 37.6174 38.1741 46.5364 47.3975 48.0017 48.0861 48.1328 48.2900 48.3520 48.4394 48.5519 48.7751 48.8374 48.9046 49.0329 49.0966 49.1199 49.2816 49.5870 49.7009 49.7772 50.1442 51.3213 52.0624 52.5202 53.3954 53.7601 54.1328 54.8067 54.9567 66.9768 68.2175 68.3037 68.8919 69.3910 70.0076 70.1038 73.3095 73.6192 74.2942 74.5455 74.9107 75.6108 76.5809 686.7521 688.7921 691.2099 692.7119 694.3277 695.5823 696.1400 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 -0.872825 0.427506 0.456452 0.462502 -0.886536 0.440768 -0.861400 0.440295 0.438325 0.420822 -0.876504 0.421014 -0.887092 0.467760 0.430701 -0.890114 0.453893 0.433927 -0.889177 0.448444 0.421239 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 8.8728 0.5725 0.5435 0.5375 8.8865 0.5592 8.8614 0.5597 0.5617 0.5792 8.8765 0.5790 8.8871 0.5322 0.5693 8.8901 0.5461 0.5661 8.8892 0.5516 0.5788 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 -0.8728 0.4275 0.4565 0.4625 -0.8865 0.4408 -0.8614 0.4403 0.4383 0.4208 -0.8765 0.4210 -0.8871 0.4678 0.4307 -0.8901 0.4539 0.4339 -0.8892 0.4484 0.4212 1.6716 0.7992 0.8138 0.8130 1.6623 0.8254 1.6633 0.8231 0.8216 0.8136 1.6602 0.8036 1.6710 0.8064 0.7968 1.6609 0.8174 0.8193 1.6341 0.8282 0.8042 1.6716 0.7992 0.8138 0.8130 1.6623 0.8254 1.6633 0.8231 0.8216 0.8136 1.6602 0.8036 1.6710 0.8064 0.7968 1.6609 0.8174 0.8193 1.6341 0.8282 0.8042 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7971 0.6619 0.1075 0.1451 0.6237 0.1895 0.7042 0.7297 0.1846 0.1237 0.7156 0.7919 0.8023 0.1995 0.6035 0.7935 0.6785 0.7470 0.1385 0.6393 0.8022 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007540575 -533.916353383336 0.66601 0.01358 0.67959 -0.62931 0.00655 -0.62275 -0.23940 -0.08245 -0.32186 0.97635 2.48168 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:-.5296,.1147,-1.979;-.5679,-.0258,-2.9259;-.1163,-.6852,-1.5897;2.3506,.4276,-.1489;-1.1544,-1.1591,1.5284;-1.9009,-.885,.964;-2.7769,.2892,-.2525;-2.1207,.2755,-.9683;-.5407,-1.5936,.9182;-2.5768,1.0938,.2331;2.7704,-.4679,-.0276;3.0816,-.4908,.8787;.681,-1.8961,-.6;1.5335,-1.4376,-.349;.9149,-2.7604,-.9426;1.3626,1.7371,-.3336;.7666,1.7386,.4444;.7849,1.4958,-1.0691;-.4201,1.4004,1.7018;-.6197,.4327,1.741;-.3324,1.7015,2.6065; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.3546699874 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 3.064e-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:-.5296,.1147,-1.979;-.5679,-.0258,-2.9259;-.1163,-.6852,-1.5897;2.3506,.4276,-.1489;-1.1544,-1.1591,1.5284;-1.9009,-.885,.964;-2.7769,.2892,-.2525;-2.1207,.2755,-.9683;-.5407,-1.5936,.9182;-2.5768,1.0938,.2331;2.7704,-.4679,-.0276;3.0816,-.4908,.8787;.681,-1.8961,-.6;1.5335,-1.4376,-.349;.9149,-2.7604,-.9426;1.3626,1.7371,-.3336;.7666,1.7386,.4444;.7849,1.4958,-1.0691;-.4201,1.4004,1.7018;-.6197,.4327,1.741;-.3324,1.7015,2.6065; -533.96737073 395.35466999 -929.32204071 -1523.77950881 594.45746809 -1064.73651745 530.76914672 2.00602564 34.999972784993 34.999972784993 69.999945569986 -35.077757781121 -3.124991005330 -38.202748786451 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 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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 -530.6934 -530.6437 -530.2186 -530.0262 -529.7783 -529.7723 -529.7225 -30.8918 -30.5035 -30.2354 -30.1384 -29.8175 -29.5628 -29.4571 -16.9362 -16.5354 -16.1282 -16.0990 -15.6869 -15.6062 -15.4912 -13.5339 -12.9194 -12.7579 -12.0303 -11.9205 -11.7538 -11.1499 -10.5795 -10.3998 -10.1477 -9.9869 -9.7565 -9.5520 -9.3929 2.4361 3.6739 3.8416 4.2236 5.0258 5.9223 6.0539 7.5240 7.9554 8.4214 8.7437 8.9323 9.5776 9.9223 22.0344 22.6045 22.9477 23.3834 23.6548 24.1601 24.5253 24.9802 25.2093 25.5125 26.1090 26.5104 26.7620 27.2026 27.4327 27.8266 28.3300 28.6439 28.8703 29.4937 29.9681 30.6491 31.2736 31.6409 32.0936 32.4294 32.9900 33.3897 33.8297 34.3170 35.1626 36.0201 37.0724 37.6193 38.1746 46.5388 47.3982 48.0066 48.0876 48.1347 48.2874 48.3546 48.4411 48.5532 48.7758 48.8387 48.8991 49.0331 49.0998 49.1172 49.2777 49.5895 49.6958 49.7778 50.1399 51.3205 52.0675 52.5165 53.3986 53.7633 54.1332 54.8108 54.9527 66.9726 68.2182 68.2963 68.8946 69.3961 70.0196 70.1092 73.3230 73.6240 74.2692 74.5519 74.9091 75.6381 76.5874 686.7553 688.7903 691.2055 692.7087 694.3254 695.5912 696.1419 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 -0.872896 0.427468 0.456483 0.462511 -0.886498 0.440743 -0.861270 0.440377 0.438363 0.420749 -0.876495 0.421032 -0.887095 0.467725 0.430672 -0.890021 0.453964 0.433916 -0.889428 0.448479 0.421223 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 8.8729 0.5725 0.5435 0.5375 8.8865 0.5593 8.8613 0.5596 0.5616 0.5793 8.8765 0.5790 8.8871 0.5323 0.5693 8.8900 0.5460 0.5661 8.8894 0.5515 0.5788 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 -0.8729 0.4275 0.4565 0.4625 -0.8865 0.4407 -0.8613 0.4404 0.4384 0.4207 -0.8765 0.4210 -0.8871 0.4677 0.4307 -0.8900 0.4540 0.4339 -0.8894 0.4485 0.4212 1.6714 0.7993 0.8138 0.8130 1.6624 0.8254 1.6635 0.8231 0.8216 0.8136 1.6602 0.8036 1.6709 0.8065 0.7968 1.6610 0.8173 0.8193 1.6337 0.8282 0.8042 1.6714 0.7993 0.8138 0.8130 1.6624 0.8254 1.6635 0.8231 0.8216 0.8136 1.6602 0.8036 1.6709 0.8065 0.7968 1.6610 0.8173 0.8193 1.6337 0.8282 0.8042 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7971 0.6619 0.1075 0.1451 0.6237 0.1895 0.7042 0.7297 0.1847 0.1238 0.7156 0.7919 0.8023 0.1996 0.6035 0.7935 0.6787 0.7471 0.1383 0.6391 0.8022 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007537918 -533.916355614482 0.65814 0.01471 0.67285 -0.62356 0.00572 -0.61785 -0.23536 -0.08335 -0.31871 0.96749 2.45916 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:-.5296,.1147,-1.979;-.5679,-.0258,-2.9259;-.1163,-.6852,-1.5897;2.3506,.4276,-.1489;-1.1544,-1.1591,1.5284;-1.9009,-.885,.964;-2.7769,.2892,-.2525;-2.1207,.2755,-.9683;-.5407,-1.5936,.9182;-2.5768,1.0938,.2331;2.7704,-.4679,-.0276;3.0816,-.4908,.8787;.681,-1.8961,-.6;1.5335,-1.4376,-.349;.9149,-2.7604,-.9426;1.3626,1.7371,-.3336;.7666,1.7386,.4444;.7849,1.4958,-1.0691;-.4201,1.4004,1.7018;-.6197,.4327,1.741;-.3324,1.7015,2.6065; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.3546699874 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 3.064e-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:-.5296,.1147,-1.979;-.5679,-.0258,-2.9259;-.1163,-.6852,-1.5897;2.3506,.4276,-.1489;-1.1544,-1.1591,1.5284;-1.9009,-.885,.964;-2.7769,.2892,-.2525;-2.1207,.2755,-.9683;-.5407,-1.5936,.9182;-2.5768,1.0938,.2331;2.7704,-.4679,-.0276;3.0816,-.4908,.8787;.681,-1.8961,-.6;1.5335,-1.4376,-.349;.9149,-2.7604,-.9426;1.3626,1.7371,-.3336;.7666,1.7386,.4444;.7849,1.4958,-1.0691;-.4201,1.4004,1.7018;-.6197,.4327,1.741;-.3324,1.7015,2.6065; -533.96737336 395.35466999 -929.32204334 -1523.77961475 594.45757141 -1064.73667972 530.76930636 2.00602534 34.999972784796 34.999972784796 69.999945569592 -35.077762507715 -3.124991186632 -38.202753694347 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 -530.6929 -530.6437 -530.2199 -530.0262 -529.7795 -529.7718 -529.7222 -30.8916 -30.5035 -30.2353 -30.1385 -29.8178 -29.5628 -29.4571 -16.9360 -16.5353 -16.1282 -16.0992 -15.6869 -15.6064 -15.4911 -13.5339 -12.9193 -12.7579 -12.0304 -11.9205 -11.7539 -11.1499 -10.5793 -10.3997 -10.1479 -9.9870 -9.7566 -9.5519 -9.3931 2.4362 3.6739 3.8416 4.2236 5.0257 5.9223 6.0539 7.5240 7.9554 8.4215 8.7436 8.9324 9.5777 9.9224 22.0345 22.6045 22.9477 23.3833 23.6548 24.1601 24.5253 24.9802 25.2093 25.5124 26.1090 26.5103 26.7620 27.2026 27.4327 27.8266 28.3301 28.6439 28.8702 29.4937 29.9681 30.6491 31.2736 31.6410 32.0936 32.4294 32.9899 33.3896 33.8297 34.3169 35.1626 36.0201 37.0725 37.6193 38.1746 46.5388 47.3983 48.0066 48.0878 48.1348 48.2874 48.3547 48.4410 48.5533 48.7757 48.8388 48.8989 49.0331 49.0998 49.1173 49.2774 49.5894 49.6957 49.7779 50.1399 51.3204 52.0674 52.5165 53.3987 53.7633 54.1333 54.8109 54.9525 66.9725 68.2183 68.2962 68.8947 69.3959 70.0197 70.1093 73.3230 73.6240 74.2691 74.5520 74.9091 75.6383 76.5874 686.7552 688.7903 691.2048 692.7085 694.3257 695.5911 696.1417 -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 -0.872897 0.427467 0.456483 0.462517 -0.886494 0.440742 -0.861285 0.440384 0.438363 0.420755 -0.876514 0.421040 -0.887086 0.467725 0.430668 -0.890015 0.453963 0.433913 -0.889428 0.448478 0.421222 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 8.8729 0.5725 0.5435 0.5375 8.8865 0.5593 8.8613 0.5596 0.5616 0.5792 8.8765 0.5790 8.8871 0.5323 0.5693 8.8900 0.5460 0.5661 8.8894 0.5515 0.5788 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 -0.8729 0.4275 0.4565 0.4625 -0.8865 0.4407 -0.8613 0.4404 0.4384 0.4208 -0.8765 0.4210 -0.8871 0.4677 0.4307 -0.8900 0.4540 0.4339 -0.8894 0.4485 0.4212 1.6714 0.7993 0.8138 0.8130 1.6624 0.8254 1.6635 0.8231 0.8216 0.8136 1.6602 0.8036 1.6709 0.8065 0.7968 1.6610 0.8173 0.8193 1.6337 0.8282 0.8042 1.6714 0.7993 0.8138 0.8130 1.6624 0.8254 1.6635 0.8231 0.8216 0.8136 1.6602 0.8036 1.6709 0.8065 0.7968 1.6610 0.8173 0.8193 1.6337 0.8282 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7971 0.6619 0.1075 0.1451 0.6237 0.1895 0.7042 0.7297 0.1847 0.1238 0.7156 0.7919 0.8023 0.1996 0.6035 0.7935 0.6787 0.7471 0.1383 0.6391 0.8022 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007537918 -533.916358242516 0.65814 0.01477 0.67291 -0.62356 0.00569 -0.61787 -0.23536 -0.08336 -0.31872 0.96755 2.45932