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:.5174,.3537,-.6718;1.0468,1.072,-.2578;-.3236,.3144,-.1805;-2.4881,.1904,1.0079;.883,-1.6024,1.42;.9924,-1.1657,.5606;-2.7954,-.9084,-1.9091;-2.0151,-.6079,-2.4328;-.0738,-1.6132,1.5304;-3.5361,-.3964,-2.2366;-1.8689,-.3807,.5525;-2.3043,-.6436,-.2932;-.5844,.0422,-3.1011;-.0688,-.6165,-3.5688;-.065,.2565,-2.2938;2.0018,.3831,2.8855;1.5752,-.394,2.4581;2.8643,.0782,3.1727;1.9576,2.0955,.8065;2.0532,1.5331,1.6092;1.5264,2.8986,1.1019; 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 371.6762926142 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 3.468e-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:.5174,.3537,-.6718;1.0468,1.072,-.2578;-.3236,.3144,-.1805;-2.4881,.1904,1.0079;.883,-1.6024,1.42;.9924,-1.1657,.5606;-2.7954,-.9084,-1.9091;-2.0151,-.6079,-2.4328;-.0738,-1.6132,1.5304;-3.5361,-.3964,-2.2366;-1.8689,-.3807,.5525;-2.3043,-.6436,-.2932;-.5844,.0422,-3.1011;-.0688,-.6165,-3.5688;-.065,.2565,-2.2938;2.0018,.3831,2.8855;1.5752,-.394,2.4581;2.8643,.0782,3.1727;1.9576,2.0955,.8065;2.0532,1.5331,1.6092;1.5264,2.8986,1.1019; -533.96215731 371.67629261 -905.63844993 -1476.61728650 570.97883658 -1064.74654519 530.78438787 2.00598693 35.000011377879 35.000011377879 70.000022755759 -35.079976369910 -3.123801483448 -38.203777853358 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 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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 -530.2534 -530.0875 -530.0736 -530.0320 -530.0110 -529.9301 -529.8992 -30.5253 -30.3426 -30.1216 -30.0052 -29.9391 -29.7107 -29.4430 -16.4948 -16.1581 -16.0589 -15.9661 -15.8364 -15.7183 -15.6233 -13.2348 -12.8648 -12.4319 -12.3059 -11.9165 -11.6001 -11.1958 -10.1952 -10.0141 -9.9153 -9.8599 -9.8334 -9.7743 -9.6442 2.8322 3.6145 4.0308 4.4990 4.5380 5.2060 6.2265 7.3606 8.2247 8.4225 8.6997 9.1321 9.5763 9.9184 22.4038 22.6057 23.4126 23.6117 23.8506 24.0575 24.4022 24.9994 25.2642 25.4998 25.6795 26.6154 26.7050 26.9340 27.1658 27.6142 27.8217 28.1084 28.8488 29.7407 30.7617 31.3901 31.4237 31.8515 32.0139 32.3091 33.0296 33.2759 33.5372 34.0484 34.3813 35.3687 36.3094 37.4614 39.1799 45.8695 46.7792 48.2647 48.3403 48.5144 48.5937 48.6224 48.6269 48.7205 48.8220 48.8293 48.8373 48.9541 49.1276 49.1842 49.2477 49.3530 49.5470 49.5997 49.6632 50.8322 51.8479 52.9029 53.4274 53.9354 53.9543 54.7516 55.2246 65.9687 68.4285 68.8088 69.0415 69.3617 69.8585 70.5313 72.8618 73.5685 74.2626 74.7741 75.3375 75.7274 76.0840 686.4597 687.9566 692.2162 692.9378 693.9341 695.0708 696.3327 -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 -0.923081 0.461487 0.437634 0.418392 -0.859571 0.440797 -0.873611 0.454527 0.437358 0.416609 -0.880975 0.460694 -0.870497 0.420813 0.462842 -0.872314 0.452413 0.420463 -0.871511 0.452269 0.415261 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 8.9231 0.5385 0.5624 0.5816 8.8596 0.5592 8.8736 0.5455 0.5626 0.5834 8.8810 0.5393 8.8705 0.5792 0.5372 8.8723 0.5476 0.5795 8.8715 0.5477 0.5847 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 -0.9231 0.4615 0.4376 0.4184 -0.8596 0.4408 -0.8736 0.4545 0.4374 0.4166 -0.8810 0.4607 -0.8705 0.4208 0.4628 -0.8723 0.4524 0.4205 -0.8715 0.4523 0.4153 1.6467 0.8163 0.8285 0.8063 1.6864 0.8212 1.6522 0.8196 0.8058 0.8066 1.6499 0.8127 1.6646 0.8033 0.8076 1.6561 0.8210 0.8036 1.6542 0.8209 0.8076 1.6467 0.8163 0.8285 0.8063 1.6864 0.8212 1.6522 0.8196 0.8058 0.8066 1.6499 0.8127 1.6646 0.8033 0.8076 1.6561 0.8210 0.8036 1.6542 0.8209 0.8076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6565 0.6892 0.1025 0.1454 0.1568 0.1299 0.8048 0.7208 0.7698 0.1609 0.6512 0.8068 0.1626 0.1683 0.6493 0.8037 0.6617 0.6601 0.8042 0.1611 0.6583 0.8076 0 1 0 2 0 5 0 14 1 18 2 10 3 10 4 5 4 8 4 16 6 7 6 9 6 11 7 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.006730647 -533.912292521155 -0.86433 0.14561 -0.71872 0.78245 -0.15984 0.62261 0.17682 -0.00777 0.16905 0.96581 2.45489 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:.514,.3563,-.6712;1.0481,1.0707,-.2555;-.3228,.3124,-.1728;-2.4903,.1927,1.0083;.8843,-1.6049,1.4172;.9889,-1.1609,.5605;-2.7937,-.9081,-1.9086;-2.0133,-.6081,-2.4324;-.0718,-1.6179,1.5327;-3.5347,-.3974,-2.2376;-1.8712,-.3792,.5533;-2.3062,-.6433,-.2919;-.5821,.0421,-3.1001;-.0655,-.6172,-3.5664;-.0633,.2571,-2.2922;1.9993,.3821,2.883;1.575,-.395,2.4539;2.8629,.0786,3.1664;1.9579,2.096,.8052;2.0512,1.5332,1.6074;1.5281,2.8994,1.1009; 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 371.7384191474 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 3.466e-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:.514,.3563,-.6712;1.0481,1.0707,-.2555;-.3228,.3124,-.1728;-2.4903,.1927,1.0083;.8843,-1.6049,1.4172;.9889,-1.1609,.5605;-2.7937,-.9081,-1.9086;-2.0133,-.6081,-2.4324;-.0718,-1.6179,1.5327;-3.5347,-.3974,-2.2376;-1.8712,-.3792,.5533;-2.3062,-.6433,-.2919;-.5821,.0421,-3.1001;-.0655,-.6172,-3.5664;-.0633,.2571,-2.2922;1.9993,.3821,2.883;1.575,-.395,2.4539;2.8629,.0786,3.1664;1.9579,2.096,.8052;2.0512,1.5332,1.6074;1.5281,2.8994,1.1009; -533.96217620 371.73841915 -905.70059535 -1476.73582620 571.03523085 -1064.74802560 530.78584940 2.00598420 35.000007725144 35.000007725144 70.000015450289 -35.080141124197 -3.123852787677 -38.203993911875 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 -530.2505 -530.1020 -530.0686 -530.0259 -530.0145 -529.9371 -529.9034 -30.5249 -30.3504 -30.1163 -30.0152 -29.9410 -29.7136 -29.4445 -16.4916 -16.1622 -16.0564 -15.9651 -15.8450 -15.7276 -15.6258 -13.2366 -12.8699 -12.4316 -12.3091 -11.9192 -11.6053 -11.1970 -10.1932 -10.0160 -9.9102 -9.8659 -9.8301 -9.7795 -9.6552 2.8311 3.6140 4.0321 4.4991 4.5393 5.1986 6.2230 7.3674 8.2267 8.4233 8.7068 9.1347 9.5816 9.9219 22.3980 22.5975 23.4108 23.6101 23.8411 24.0586 24.4015 25.0015 25.2602 25.5032 25.6763 26.6068 26.7071 26.9233 27.1638 27.6154 27.8211 28.1068 28.8495 29.7525 30.7571 31.3911 31.4216 31.8542 32.0194 32.3115 33.0300 33.2845 33.5397 34.0434 34.3878 35.3664 36.3174 37.4656 39.1974 45.8642 46.7803 48.2582 48.3423 48.5060 48.5941 48.6209 48.6304 48.7231 48.8162 48.8200 48.8374 48.9476 49.1322 49.1779 49.2473 49.3558 49.5425 49.6092 49.6591 50.8177 51.8438 52.8984 53.4259 53.9397 53.9531 54.7526 55.2339 65.9874 68.4307 68.8215 69.0537 69.3745 69.8541 70.5537 72.8646 73.5602 74.2768 74.7810 75.3602 75.7342 76.1096 686.4527 687.9658 692.2304 692.9477 693.9433 695.0791 696.3508 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 -0.923557 0.461690 0.437894 0.418392 -0.859294 0.440518 -0.873699 0.454585 0.437287 0.416576 -0.881091 0.460830 -0.870558 0.420600 0.463195 -0.872178 0.452101 0.420544 -0.871417 0.452099 0.415484 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 8.9236 0.5383 0.5621 0.5816 8.8593 0.5595 8.8737 0.5454 0.5627 0.5834 8.8811 0.5392 8.8706 0.5794 0.5368 8.8722 0.5479 0.5795 8.8714 0.5479 0.5845 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 -0.9236 0.4617 0.4379 0.4184 -0.8593 0.4405 -0.8737 0.4546 0.4373 0.4166 -0.8811 0.4608 -0.8706 0.4206 0.4632 -0.8722 0.4521 0.4205 -0.8714 0.4521 0.4155 1.6464 0.8161 0.8284 0.8063 1.6866 0.8217 1.6521 0.8195 0.8057 0.8066 1.6496 0.8126 1.6646 0.8034 0.8071 1.6563 0.8213 0.8035 1.6545 0.8211 0.8075 1.6464 0.8161 0.8284 0.8063 1.6866 0.8217 1.6521 0.8195 0.8057 0.8066 1.6496 0.8126 1.6646 0.8034 0.8071 1.6563 0.8213 0.8035 1.6545 0.8211 0.8075 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6559 0.6885 0.1036 0.1452 0.1572 0.1303 0.8048 0.7201 0.7702 0.1613 0.6512 0.8068 0.1625 0.1683 0.6493 0.8038 0.6615 0.6602 0.8041 0.1612 0.6584 0.8075 0 1 0 2 0 5 0 14 1 18 2 10 3 10 4 5 4 8 4 16 6 7 6 9 6 11 7 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.006732987 -533.912302394924 -0.85807 0.14532 -0.71275 0.77917 -0.15746 0.62172 0.18624 -0.00786 0.17839 0.96248 2.44643 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:.512,.356,-.666;1.0435,1.0736,-.2518;-.3283,.3149,-.1731;-2.4917,.1953,1.0095;.8857,-1.6058,1.414;.9848,-1.1612,.5566;-2.7913,-.9082,-1.908;-2.0105,-.6077,-2.4309;-.0698,-1.625,1.5332;-3.5325,-.3987,-2.2387;-1.8729,-.3781,.5557;-2.3068,-.6414,-.2904;-.5779,.042,-3.0971;-.0601,-.6179,-3.5615;-.0614,.2565,-2.2872;1.9972,.3815,2.8795;1.5733,-.3958,2.4505;2.8618,.0784,3.159;1.9587,2.096,.8029;2.0503,1.534,1.6055;1.5306,2.9004,1.098; 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 371.8847365935 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 3.468e-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:.512,.356,-.666;1.0435,1.0736,-.2518;-.3283,.3149,-.1731;-2.4917,.1953,1.0095;.8857,-1.6058,1.414;.9848,-1.1612,.5566;-2.7913,-.9082,-1.908;-2.0105,-.6077,-2.4309;-.0698,-1.625,1.5332;-3.5325,-.3987,-2.2387;-1.8729,-.3781,.5557;-2.3068,-.6414,-.2904;-.5779,.042,-3.0971;-.0601,-.6179,-3.5615;-.0614,.2565,-2.2872;1.9972,.3815,2.8795;1.5733,-.3958,2.4505;2.8618,.0784,3.159;1.9587,2.096,.8029;2.0503,1.534,1.6055;1.5306,2.9004,1.098; -533.96222931 371.88473659 -905.84696590 -1477.03096681 571.18400091 -1064.74954460 530.78731529 2.00598152 35.000003829422 35.000003829422 70.000007658844 -35.080305528166 -3.123943635948 -38.204249164114 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 -530.2512 -530.0932 -530.0708 -530.0252 -530.0084 -529.9407 -529.9038 -30.5249 -30.3495 -30.1145 -30.0142 -29.9412 -29.7133 -29.4428 -16.4943 -16.1606 -16.0535 -15.9651 -15.8459 -15.7251 -15.6225 -13.2343 -12.8697 -12.4288 -12.3078 -11.9203 -11.6080 -11.1977 -10.1923 -10.0155 -9.9096 -9.8625 -9.8325 -9.7785 -9.6503 2.8335 3.6176 4.0318 4.5024 4.5384 5.2015 6.2220 7.3788 8.2329 8.4266 8.7080 9.1434 9.5821 9.9277 22.3950 22.5982 23.4122 23.5991 23.8392 24.0590 24.4053 24.9974 25.2627 25.5079 25.6717 26.6117 26.7004 26.9213 27.1622 27.6245 27.8251 28.1063 28.8493 29.7685 30.7645 31.3931 31.4482 31.8546 32.0227 32.3082 33.0490 33.2823 33.5418 34.0371 34.3958 35.3469 36.3140 37.4712 39.1924 45.8729 46.7857 48.2630 48.3431 48.5056 48.5967 48.6204 48.6291 48.7243 48.8134 48.8200 48.8331 48.9513 49.1341 49.1807 49.2504 49.3546 49.5425 49.6070 49.6614 50.7956 51.8389 52.8969 53.4163 53.9436 53.9571 54.7447 55.2269 66.0022 68.4364 68.8366 69.0589 69.3861 69.8585 70.5676 72.8611 73.5675 74.2876 74.7884 75.3722 75.7356 76.1163 686.4518 687.9761 692.2469 692.9520 693.9495 695.0896 696.3692 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 -0.923564 0.461704 0.437961 0.418344 -0.859541 0.440987 -0.873680 0.454481 0.437099 0.416592 -0.880943 0.460700 -0.870613 0.420560 0.463027 -0.872186 0.452179 0.420450 -0.871208 0.452181 0.415471 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 8.9236 0.5383 0.5620 0.5817 8.8595 0.5590 8.8737 0.5455 0.5629 0.5834 8.8809 0.5393 8.8706 0.5794 0.5370 8.8722 0.5478 0.5795 8.8712 0.5478 0.5845 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 -0.9236 0.4617 0.4380 0.4183 -0.8595 0.4410 -0.8737 0.4545 0.4371 0.4166 -0.8809 0.4607 -0.8706 0.4206 0.4630 -0.8722 0.4522 0.4205 -0.8712 0.4522 0.4155 1.6467 0.8161 0.8284 0.8063 1.6864 0.8214 1.6520 0.8197 0.8056 0.8066 1.6497 0.8127 1.6645 0.8035 0.8073 1.6564 0.8213 0.8035 1.6549 0.8211 0.8074 1.6467 0.8161 0.8284 0.8063 1.6864 0.8214 1.6520 0.8197 0.8056 0.8066 1.6497 0.8127 1.6645 0.8035 0.8073 1.6564 0.8213 0.8035 1.6549 0.8211 0.8074 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6552 0.6881 0.1042 0.1456 0.1579 0.1308 0.8049 0.7192 0.7708 0.1615 0.6512 0.8068 0.1624 0.1684 0.6494 0.8039 0.6612 0.6600 0.8042 0.1614 0.6582 0.8075 0 1 0 2 0 5 0 14 1 18 2 10 3 10 4 5 4 8 4 16 6 7 6 9 6 11 7 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.006736965 -533.912312771225 -0.86538 0.14733 -0.71805 0.78131 -0.15656 0.62475 0.18044 -0.00608 0.17436 0.96763 2.45952 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:.5076,.3559,-.6597;1.0403,1.0745,-.2485;-.3341,.3186,-.1687;-2.4955,.1985,1.0107;.8873,-1.6082,1.4083;.9809,-1.1586,.5527;-2.7884,-.9084,-1.9072;-2.0062,-.6092,-2.4287;-.0674,-1.6327,1.5319;-3.5287,-.3999,-2.241;-1.876,-.3749,.5583;-2.3082,-.639,-.2883;-.5727,.0411,-3.0929;-.0525,-.6192,-3.5539;-.0603,.2568,-2.2807;1.9954,.3803,2.8746;1.5709,-.3969,2.4453;2.8615,.077,3.1511;1.9583,2.0968,.7994;2.05,1.534,1.602;1.5325,2.9024,1.0951; 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 372.0704823066 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 3.469e-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:.5076,.3559,-.6597;1.0403,1.0745,-.2485;-.3341,.3186,-.1687;-2.4955,.1985,1.0107;.8873,-1.6082,1.4083;.9809,-1.1586,.5527;-2.7884,-.9084,-1.9072;-2.0062,-.6092,-2.4287;-.0674,-1.6327,1.5319;-3.5287,-.3999,-2.241;-1.876,-.3749,.5583;-2.3082,-.639,-.2883;-.5727,.0411,-3.0929;-.0525,-.6192,-3.5539;-.0603,.2568,-2.2807;1.9954,.3803,2.8746;1.5709,-.3969,2.4453;2.8615,.077,3.1511;1.9583,2.0968,.7994;2.05,1.534,1.602;1.5325,2.9024,1.0951; -533.96230238 372.07048231 -906.03278469 -1477.40491358 571.37212889 -1064.74884582 530.78654344 2.00598312 34.999999198483 34.999999198483 69.999998396965 -35.080204041153 -3.124036174783 -38.204240215936 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 -530.2493 -530.0864 -530.0687 -530.0185 -530.0139 -529.9484 -529.9055 -30.5254 -30.3474 -30.1125 -30.0127 -29.9405 -29.7110 -29.4403 -16.4975 -16.1601 -16.0508 -15.9644 -15.8467 -15.7241 -15.6230 -13.2334 -12.8686 -12.4250 -12.3066 -11.9226 -11.6098 -11.1960 -10.1912 -10.0143 -9.9070 -9.8624 -9.8322 -9.7775 -9.6488 2.8365 3.6162 4.0346 4.4977 4.5405 5.2026 6.2243 7.3956 8.2379 8.4240 8.7164 9.1422 9.5829 9.9321 22.3833 22.5946 23.4116 23.5954 23.8347 24.0606 24.4074 24.9945 25.2627 25.4999 25.6687 26.6061 26.6953 26.9165 27.1616 27.6252 27.8197 28.1069 28.8450 29.7899 30.7742 31.3911 31.4757 31.8591 32.0285 32.3054 33.0630 33.2758 33.5473 34.0276 34.4050 35.3398 36.3175 37.4837 39.1829 45.8786 46.7942 48.2655 48.3444 48.5060 48.6006 48.6202 48.6303 48.7261 48.8123 48.8182 48.8316 48.9515 49.1365 49.1827 49.2535 49.3545 49.5417 49.6090 49.6654 50.7724 51.8324 52.8961 53.4067 53.9485 53.9581 54.7375 55.2084 66.0325 68.4481 68.8170 69.0707 69.3673 69.8636 70.5779 72.8736 73.5808 74.2748 74.8005 75.3701 75.7336 76.1290 686.4470 687.9875 692.2646 692.9598 693.9496 695.0926 696.3920 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 -0.923754 0.461869 0.438226 0.418342 -0.859740 0.441383 -0.873722 0.454400 0.436824 0.416611 -0.880844 0.460600 -0.870679 0.420473 0.463002 -0.872119 0.452096 0.420415 -0.871172 0.452206 0.415582 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 8.9238 0.5381 0.5618 0.5817 8.8597 0.5586 8.8737 0.5456 0.5632 0.5834 8.8808 0.5394 8.8707 0.5795 0.5370 8.8721 0.5479 0.5796 8.8712 0.5478 0.5844 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 -0.9238 0.4619 0.4382 0.4183 -0.8597 0.4414 -0.8737 0.4544 0.4368 0.4166 -0.8808 0.4606 -0.8707 0.4205 0.4630 -0.8721 0.4521 0.4204 -0.8712 0.4522 0.4156 1.6471 0.8160 0.8282 0.8063 1.6863 0.8214 1.6519 0.8198 0.8056 0.8066 1.6496 0.8128 1.6644 0.8036 0.8073 1.6565 0.8215 0.8035 1.6552 0.8210 0.8074 1.6471 0.8160 0.8282 0.8063 1.6863 0.8214 1.6519 0.8198 0.8056 0.8066 1.6496 0.8128 1.6644 0.8036 0.8073 1.6565 0.8215 0.8035 1.6552 0.8210 0.8074 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6544 0.6874 0.1054 0.1460 0.1585 0.1313 0.8049 0.7180 0.7715 0.1619 0.6512 0.8068 0.1623 0.1686 0.6496 0.8039 0.6609 0.6597 0.8043 0.1617 0.6579 0.8074 0 1 0 2 0 5 0 14 1 18 2 10 3 10 4 5 4 8 4 16 6 7 6 9 6 11 7 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.006742667 -533.912319863093 -0.86570 0.14833 -0.71737 0.78334 -0.15506 0.62829 0.18095 -0.00506 0.17588 0.96969 2.46475 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:.5022,.3577,-.6514;1.0339,1.0786,-.2426;-.3398,.3194,-.1603;-2.5028,.2026,1.0123;.8888,-1.61,1.4;.9732,-1.154,.5464;-2.7843,-.9091,-1.9067;-2.0008,-.6103,-2.4265;-.0647,-1.6427,1.5302;-3.524,-.4024,-2.2443;-1.8816,-.3698,.5613;-2.3117,-.6348,-.2861;-.5653,.0391,-3.0871;-.0431,-.6219,-3.5446;-.0572,.2545,-2.272;1.9949,.3777,2.8669;1.5718,-.4001,2.4366;2.8621,.0753,3.1421;1.9593,2.0982,.7961;2.048,1.5352,1.5993;1.5357,2.9057,1.0905; 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 372.3127635719 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 3.467e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5022,.3577,-.6514;1.0339,1.0786,-.2426;-.3398,.3194,-.1603;-2.5028,.2026,1.0123;.8888,-1.61,1.4;.9732,-1.154,.5464;-2.7843,-.9091,-1.9067;-2.0008,-.6103,-2.4265;-.0647,-1.6427,1.5302;-3.524,-.4024,-2.2443;-1.8816,-.3698,.5613;-2.3117,-.6348,-.2861;-.5653,.0391,-3.0871;-.0431,-.6219,-3.5446;-.0572,.2545,-2.272;1.9949,.3777,2.8669;1.5718,-.4001,2.4366;2.8621,.0753,3.1421;1.9593,2.0982,.7961;2.048,1.5352,1.5993;1.5357,2.9057,1.0905; -533.96239537 372.31276357 -906.27515894 -1477.89082814 571.61566920 -1064.74867743 530.78628206 2.00598379 34.999992460029 34.999992460029 69.999984920059 -35.080271084054 -3.124187977615 -38.204459061669 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 -530.2466 -530.0780 -530.0676 -530.0101 -530.0098 -529.9472 -529.9163 -30.5267 -30.3453 -30.1097 -30.0100 -29.9411 -29.7077 -29.4383 -16.5008 -16.1591 -16.0481 -15.9645 -15.8467 -15.7244 -15.6226 -13.2337 -12.8660 -12.4205 -12.3058 -11.9280 -11.6072 -11.1942 -10.1895 -10.0146 -9.9030 -9.8605 -9.8316 -9.7755 -9.6473 2.8403 3.6184 4.0375 4.4969 4.5429 5.2014 6.2279 7.4209 8.2495 8.4256 8.7297 9.1521 9.5883 9.9441 22.3718 22.5951 23.4116 23.5887 23.8321 24.0621 24.4138 24.9920 25.2624 25.4967 25.6618 26.6049 26.6901 26.9158 27.1621 27.6250 27.8120 28.1119 28.8384 29.8200 30.7898 31.3924 31.5077 31.8637 32.0450 32.3005 33.0817 33.2734 33.5547 34.0212 34.4174 35.3144 36.3206 37.4980 39.1816 45.8856 46.8019 48.2686 48.3475 48.5077 48.6023 48.6210 48.6305 48.7294 48.8112 48.8171 48.8319 48.9517 49.1376 49.1821 49.2560 49.3567 49.5420 49.6126 49.6728 50.7505 51.8284 52.9037 53.4026 53.9534 53.9580 54.7271 55.2118 66.0869 68.4655 68.8259 69.1005 69.3873 69.8743 70.6194 72.8754 73.5952 74.2756 74.8198 75.3840 75.7448 76.1610 686.4435 688.0097 692.3005 692.9804 693.9567 695.1103 696.4312 -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 -0.924347 0.462074 0.438709 0.418391 -0.859886 0.441832 -0.873755 0.454336 0.436366 0.416596 -0.880787 0.460454 -0.870764 0.420314 0.463143 -0.872117 0.452109 0.420359 -0.870851 0.452303 0.415523 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 8.9243 0.5379 0.5613 0.5816 8.8599 0.5582 8.8738 0.5457 0.5636 0.5834 8.8808 0.5395 8.8708 0.5797 0.5369 8.8721 0.5479 0.5796 8.8709 0.5477 0.5845 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 -0.9243 0.4621 0.4387 0.4184 -0.8599 0.4418 -0.8738 0.4543 0.4364 0.4166 -0.8808 0.4605 -0.8708 0.4203 0.4631 -0.8721 0.4521 0.4204 -0.8709 0.4523 0.4155 1.6470 0.8160 0.8279 0.8063 1.6862 0.8213 1.6518 0.8199 0.8056 0.8066 1.6495 0.8129 1.6644 0.8037 0.8071 1.6565 0.8215 0.8035 1.6558 0.8209 0.8074 1.6470 0.8160 0.8279 0.8063 1.6862 0.8213 1.6518 0.8199 0.8056 0.8066 1.6495 0.8129 1.6644 0.8037 0.8071 1.6565 0.8215 0.8035 1.6558 0.8209 0.8074 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6532 0.6862 0.1071 0.1462 0.1597 0.1322 0.8049 0.7162 0.7725 0.1623 0.6511 0.8068 0.1623 0.1688 0.6497 0.8041 0.6605 0.6593 0.8043 0.1619 0.6574 0.8074 0 1 0 2 0 5 0 14 1 18 2 10 3 10 4 5 4 8 4 16 6 7 6 9 6 11 7 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.006749245 -533.912323782322 -0.87203 0.15098 -0.72105 0.78045 -0.15222 0.62823 0.18557 -0.00429 0.18127 0.97337 2.47410 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:.5022,.3577,-.6514;1.0339,1.0786,-.2426;-.3398,.3194,-.1603;-2.5028,.2026,1.0123;.8888,-1.61,1.4;.9732,-1.154,.5464;-2.7843,-.9091,-1.9067;-2.0008,-.6103,-2.4265;-.0647,-1.6427,1.5302;-3.524,-.4024,-2.2443;-1.8816,-.3698,.5613;-2.3117,-.6348,-.2861;-.5653,.0391,-3.0871;-.0431,-.6219,-3.5446;-.0572,.2545,-2.272;1.9949,.3777,2.8669;1.5718,-.4001,2.4366;2.8621,.0753,3.1421;1.9593,2.0982,.7961;2.048,1.5352,1.5993;1.5357,2.9057,1.0905; 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 372.3127635719 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 3.467e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5022,.3577,-.6514;1.0339,1.0786,-.2426;-.3398,.3194,-.1603;-2.5028,.2026,1.0123;.8888,-1.61,1.4;.9732,-1.154,.5464;-2.7843,-.9091,-1.9067;-2.0008,-.6103,-2.4265;-.0647,-1.6427,1.5302;-3.524,-.4024,-2.2443;-1.8816,-.3698,.5613;-2.3117,-.6348,-.2861;-.5653,.0391,-3.0871;-.0431,-.6219,-3.5446;-.0572,.2545,-2.272;1.9949,.3777,2.8669;1.5718,-.4001,2.4366;2.8621,.0753,3.1421;1.9593,2.0982,.7961;2.048,1.5352,1.5993;1.5357,2.9057,1.0905; -533.96240756 372.31276357 -906.27517113 -1477.89149977 571.61632863 -1064.74946710 530.78705954 2.00598234 34.999992461998 34.999992461998 69.999984923997 -35.080293631131 -3.124189027236 -38.204482658368 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 -530.2480 -530.0827 -530.0668 -530.0124 -530.0114 -529.9540 -529.9068 -30.5266 -30.3463 -30.1101 -30.0117 -29.9403 -29.7085 -29.4373 -16.5005 -16.1597 -16.0485 -15.9642 -15.8479 -15.7251 -15.6223 -13.2334 -12.8670 -12.4212 -12.3051 -11.9285 -11.6081 -11.1944 -10.1896 -10.0146 -9.9034 -9.8609 -9.8318 -9.7764 -9.6472 2.8403 3.6181 4.0374 4.4965 4.5429 5.2012 6.2281 7.4208 8.2491 8.4254 8.7303 9.1518 9.5883 9.9444 22.3721 22.5949 23.4116 23.5883 23.8318 24.0619 24.4136 24.9916 25.2624 25.4961 25.6614 26.6041 26.6900 26.9158 27.1622 27.6247 27.8115 28.1120 28.8381 29.8201 30.7894 31.3914 31.5077 31.8636 32.0448 32.3002 33.0815 33.2728 33.5546 34.0205 34.4171 35.3141 36.3216 37.4980 39.1819 45.8853 46.8019 48.2679 48.3475 48.5070 48.6018 48.6207 48.6310 48.7291 48.8104 48.8174 48.8310 48.9511 49.1378 49.1820 49.2558 49.3567 49.5414 49.6125 49.6724 50.7496 51.8287 52.9041 53.4018 53.9534 53.9572 54.7286 55.2112 66.0858 68.4656 68.8250 69.1006 69.3863 69.8744 70.6207 72.8746 73.5951 74.2747 74.8197 75.3836 75.7447 76.1618 686.4429 688.0077 692.2969 692.9782 693.9585 695.1082 696.4341 -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 -0.924204 0.462038 0.438666 0.418398 -0.859954 0.441844 -0.873745 0.454338 0.436396 0.416591 -0.880811 0.460461 -0.870794 0.420320 0.463144 -0.872142 0.452126 0.420374 -0.870946 0.452336 0.415565 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 8.9242 0.5380 0.5613 0.5816 8.8600 0.5582 8.8737 0.5457 0.5636 0.5834 8.8808 0.5395 8.8708 0.5797 0.5369 8.8721 0.5479 0.5796 8.8709 0.5477 0.5844 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 -0.9242 0.4620 0.4387 0.4184 -0.8600 0.4418 -0.8737 0.4543 0.4364 0.4166 -0.8808 0.4605 -0.8708 0.4203 0.4631 -0.8721 0.4521 0.4204 -0.8709 0.4523 0.4156 1.6472 0.8160 0.8279 0.8063 1.6861 0.8213 1.6518 0.8199 0.8056 0.8066 1.6495 0.8129 1.6643 0.8037 0.8071 1.6565 0.8215 0.8035 1.6557 0.8208 0.8074 1.6472 0.8160 0.8279 0.8063 1.6861 0.8213 1.6518 0.8199 0.8056 0.8066 1.6495 0.8129 1.6643 0.8037 0.8071 1.6565 0.8215 0.8035 1.6557 0.8208 0.8074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6533 0.6862 0.1072 0.1463 0.1596 0.1322 0.8049 0.7162 0.7725 0.1623 0.6511 0.8068 0.1623 0.1688 0.6497 0.8041 0.6604 0.6593 0.8043 0.1619 0.6574 0.8073 0 1 0 2 0 5 0 14 1 18 2 10 3 10 4 5 4 8 4 16 6 7 6 9 6 11 7 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.006749245 -533.912335971100 -0.87203 0.15093 -0.72110 0.78045 -0.15223 0.62822 0.18557 -0.00432 0.18124 0.97339 2.47417