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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8606,-1.1849,-.1094;1.7933,-.206,.0109;2.3582,-1.313,-.9186;-2.8739,-.3856,-.8325;-.578,-2.2336,-.0947;-.5988,-2.776,.6942;1.607,1.4489,.192;.6818,1.7244,-.018;.3411,-1.8719,-.1397;1.7649,1.7222,1.0973;-2.308,-.216,-.077;-1.6793,-.9791,-.0497;-.9435,2.0567,-.3029;-1.4686,1.222,-.2406;-1.3761,2.6808,.2813; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4101048040 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 3.111e-02 Time for diagonalization 0.003 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 0.010 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8606,-1.1849,-.1094;1.7933,-.206,.0109;2.3582,-1.313,-.9186;-2.8739,-.3856,-.8325;-.578,-2.2336,-.0947;-.5988,-2.776,.6942;1.607,1.4489,.192;.6818,1.7244,-.018;.3411,-1.8719,-.1397;1.7649,1.7222,1.0973;-2.308,-.216,-.077;-1.6793,-.9791,-.0497;-.9435,2.0567,-.3029;-1.4686,1.222,-.2406;-1.3761,2.6808,.2813; -381.39475958 207.41010480 -588.80486439 -938.79998133 349.99511695 -760.56393421 379.16917463 2.00586964 25.000022529091 25.000022529091 50.000045058182 -25.065481810643 -2.231393133669 -27.296874944312 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9093 -529.8897 -529.8853 -529.8804 -529.8729 -30.3460 -30.0322 -30.0223 -29.4944 -29.4815 -16.0467 -15.9369 -15.8720 -15.8409 -15.8181 -13.0388 -12.9288 -11.7665 -11.6924 -10.9545 -9.8575 -9.7908 -9.7431 -9.7356 -9.6424 3.2087 4.0528 4.1320 4.9329 4.9489 7.5460 8.8582 8.9225 10.3391 10.3703 22.7778 23.0676 23.5650 23.7108 24.1151 25.0982 25.4673 26.1472 26.3086 26.9428 27.2107 27.7648 27.9004 28.9131 29.2607 31.6194 31.9684 32.6178 33.1493 33.2570 33.4231 33.8464 34.0594 36.5062 36.6006 47.6556 47.7982 48.3914 48.5133 48.6689 48.8007 48.8824 48.8916 48.9656 49.0009 49.1746 49.1917 49.7262 49.7754 49.8690 52.5507 52.6469 53.6231 54.3953 54.4621 68.5327 69.3976 69.5078 69.6299 70.0645 74.7853 75.8808 75.9527 77.0778 77.2010 688.6177 688.6926 695.1802 695.3986 696.1292 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881496 0.461745 0.420094 0.418365 -0.879668 0.418140 -0.875386 0.464238 0.462182 0.414440 -0.880431 0.461597 -0.879298 0.460672 0.414807 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8815 0.5383 0.5799 0.5816 8.8797 0.5819 8.8754 0.5358 0.5378 0.5856 8.8804 0.5384 8.8793 0.5393 0.5852 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 -0.8815 0.4617 0.4201 0.4184 -0.8797 0.4181 -0.8754 0.4642 0.4622 0.4144 -0.8804 0.4616 -0.8793 0.4607 0.4148 1.6487 0.8128 0.8036 0.8047 1.6508 0.8049 1.6536 0.8099 0.8125 0.8081 1.6494 0.8133 1.6455 0.8136 0.8079 1.6487 0.8128 0.8036 0.8047 1.6508 0.8049 1.6536 0.8099 0.8125 0.8081 1.6494 0.8133 1.6455 0.8136 0.8079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6430 0.8038 0.1702 0.1695 0.8053 0.8053 0.6421 0.1714 0.6456 0.8071 0.1632 0.6421 0.1701 0.6430 0.8075 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003978479 -381.362691011731 -0.27787 0.05445 -0.22342 0.06284 -0.01666 0.04618 0.55663 -0.07963 0.47700 0.52875 1.34398 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.86,-1.1842,-.1055;1.7892,-.2062,.0184;2.3535,-1.3069,-.9176;-2.8703,-.3843,-.8366;-.5788,-2.2338,-.0965;-.5996,-2.7798,.6911;1.6096,1.4499,.1872;.6833,1.7239,-.0175;.3389,-1.8676,-.1387;1.7704,1.7248,1.0905;-2.3114,-.2169,-.0762;-1.6786,-.9767,-.0481;-.9433,2.0529,-.3022;-1.4675,1.2175,-.2384;-1.3748,2.6763,.283; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4378684495 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 3.114e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.86,-1.1842,-.1055;1.7892,-.2062,.0184;2.3535,-1.3069,-.9176;-2.8703,-.3843,-.8366;-.5788,-2.2338,-.0965;-.5996,-2.7798,.6911;1.6096,1.4499,.1872;.6833,1.7239,-.0175;.3389,-1.8676,-.1387;1.7704,1.7248,1.0905;-2.3114,-.2169,-.0762;-1.6786,-.9767,-.0481;-.9433,2.0529,-.3022;-1.4675,1.2175,-.2384;-1.3748,2.6763,.283; -381.39477596 207.43786845 -588.83264441 -938.84316108 350.01051667 -760.56734466 379.17256870 2.00586068 25.000022316047 25.000022316047 50.000044632094 -25.065857973170 -2.231440243776 -27.297298216946 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9155 -529.8938 -529.8890 -529.8857 -529.8745 -30.3546 -30.0440 -30.0266 -29.5050 -29.4846 -16.0546 -15.9435 -15.8796 -15.8454 -15.8231 -13.0428 -12.9343 -11.7726 -11.6982 -10.9652 -9.8648 -9.7939 -9.7484 -9.7371 -9.6498 3.2057 4.0493 4.1338 4.9310 4.9525 7.5363 8.8552 8.9274 10.3364 10.3609 22.7700 23.0611 23.5697 23.7004 24.1155 25.1020 25.4651 26.1437 26.2957 26.9545 27.2207 27.7673 27.8875 28.9283 29.2723 31.6075 31.9667 32.6319 33.1298 33.2403 33.4170 33.8451 34.0709 36.5120 36.6133 47.6641 47.8055 48.3850 48.4980 48.6620 48.7926 48.8698 48.8862 48.9530 48.9906 49.1656 49.1867 49.7232 49.7729 49.8636 52.5406 52.6322 53.6110 54.3964 54.4641 68.5380 69.3871 69.4761 69.6042 70.0884 74.8118 75.8957 75.9845 77.0762 77.1498 688.6136 688.6938 695.1902 695.4199 696.1262 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881269 0.461387 0.420254 0.418629 -0.879690 0.418194 -0.875033 0.463950 0.461978 0.414473 -0.880142 0.461391 -0.879367 0.460408 0.414837 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8813 0.5386 0.5797 0.5814 8.8797 0.5818 8.8750 0.5360 0.5380 0.5855 8.8801 0.5386 8.8794 0.5396 0.5852 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 -0.8813 0.4614 0.4203 0.4186 -0.8797 0.4182 -0.8750 0.4640 0.4620 0.4145 -0.8801 0.4614 -0.8794 0.4604 0.4148 1.6491 0.8133 0.8035 0.8045 1.6508 0.8049 1.6543 0.8103 0.8127 0.8080 1.6500 0.8135 1.6453 0.8139 0.8078 1.6491 0.8133 0.8035 0.8045 1.6508 0.8049 1.6543 0.8103 0.8127 0.8080 1.6500 0.8135 1.6453 0.8139 0.8078 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6431 0.8037 0.1706 0.1700 0.8051 0.8052 0.6420 0.1715 0.6458 0.8071 0.1634 0.6422 0.1707 0.6427 0.8075 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003981911 -381.362700416502 -0.27281 0.05352 -0.21929 0.07094 -0.01798 0.05296 0.55958 -0.08026 0.47932 0.52975 1.34653 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8591,-1.1814,-.1013;1.7894,-.203,.0177;2.35,-1.3068,-.9145;-2.8701,-.3803,-.839;-.5784,-2.2325,-.0972;-.6023,-2.7841,.6866;1.6126,1.452,.1846;.6859,1.724,-.0201;.3402,-1.8681,-.1351;1.7736,1.7302,1.0866;-2.3127,-.2178,-.0767;-1.6833,-.9802,-.0491;-.9423,2.0492,-.2994;-1.4676,1.2144,-.2359;-1.3735,2.6731,.2855; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4810240275 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 3.108e-02 Time for diagonalization 0.003 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8591,-1.1814,-.1013;1.7894,-.203,.0177;2.35,-1.3068,-.9145;-2.8701,-.3803,-.839;-.5784,-2.2325,-.0972;-.6023,-2.7841,.6866;1.6126,1.452,.1846;.6859,1.724,-.0201;.3402,-1.8681,-.1351;1.7736,1.7302,1.0866;-2.3127,-.2178,-.0767;-1.6833,-.9802,-.0491;-.9423,2.0492,-.2994;-1.4676,1.2144,-.2359;-1.3735,2.6731,.2855; -381.39479254 207.48102403 -588.87581657 -938.93211150 350.05629494 -760.57016019 379.17536765 2.00585329 25.000021924603 25.000021924603 50.000043849206 -25.066230812192 -2.231503376543 -27.297734188736 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9138 -529.8956 -529.8855 -529.8835 -529.8695 -30.3554 -30.0464 -30.0247 -29.5041 -29.4835 -16.0516 -15.9367 -15.8796 -15.8474 -15.8269 -13.0416 -12.9371 -11.7711 -11.7001 -10.9628 -9.8643 -9.7918 -9.7453 -9.7390 -9.6464 3.2092 4.0508 4.1366 4.9307 4.9568 7.5446 8.8574 8.9362 10.3479 10.3721 22.7698 23.0557 23.5736 23.6932 24.1190 25.1021 25.4644 26.1468 26.2940 26.9619 27.2206 27.7733 27.8852 28.9276 29.2730 31.6159 31.9706 32.6183 33.1391 33.2464 33.4354 33.8465 34.0820 36.5082 36.6116 47.6657 47.8082 48.3880 48.4955 48.6624 48.7950 48.8692 48.8893 48.9548 48.9976 49.1679 49.1876 49.7270 49.7756 49.8658 52.5380 52.6326 53.6144 54.3940 54.4621 68.5506 69.3995 69.4944 69.6199 70.0997 74.8173 75.8895 76.0108 77.1059 77.2065 688.6235 688.7032 695.1898 695.4398 696.1394 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881227 0.461531 0.420084 0.418612 -0.879909 0.418094 -0.875077 0.464123 0.462049 0.414581 -0.880076 0.461631 -0.879680 0.460491 0.414772 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8812 0.5385 0.5799 0.5814 8.8799 0.5819 8.8751 0.5359 0.5380 0.5854 8.8801 0.5384 8.8797 0.5395 0.5852 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 -0.8812 0.4615 0.4201 0.4186 -0.8799 0.4181 -0.8751 0.4641 0.4620 0.4146 -0.8801 0.4616 -0.8797 0.4605 0.4148 1.6492 0.8132 0.8036 0.8045 1.6503 0.8050 1.6544 0.8101 0.8127 0.8080 1.6502 0.8133 1.6448 0.8138 0.8079 1.6492 0.8132 0.8036 0.8045 1.6503 0.8050 1.6544 0.8101 0.8127 0.8080 1.6502 0.8133 1.6448 0.8138 0.8079 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6428 0.8039 0.1707 0.1702 0.8051 0.8053 0.6417 0.1714 0.6459 0.8070 0.1632 0.6421 0.1710 0.6423 0.8075 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003982031 -381.362708287516 -0.27852 0.05413 -0.22439 0.06665 -0.01725 0.04940 0.55161 -0.07852 0.47309 0.52593 1.33682 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8566,-1.1796,-.096;1.7909,-.2003,.0214;2.3465,-1.307,-.9097;-2.8687,-.3782,-.8438;-.5796,-2.2326,-.0994;-.6048,-2.7883,.6808;1.6165,1.4552,.1795;.6884,1.7244,-.0237;.3384,-1.8661,-.1327;1.7804,1.739,1.0799;-2.3153,-.2195,-.0773;-1.6865,-.9822,-.0495;-.9418,2.045,-.2952;-1.4678,1.2103,-.2316;-1.3724,2.669,.2901; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4871615562 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 3.105e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.028 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8566,-1.1796,-.096;1.7909,-.2003,.0214;2.3465,-1.307,-.9097;-2.8687,-.3782,-.8438;-.5796,-2.2326,-.0994;-.6048,-2.7883,.6808;1.6165,1.4552,.1795;.6884,1.7244,-.0237;.3384,-1.8661,-.1327;1.7804,1.739,1.0799;-2.3153,-.2195,-.0773;-1.6865,-.9822,-.0495;-.9418,2.045,-.2952;-1.4678,1.2103,-.2316;-1.3724,2.669,.2901; -381.39481238 207.48716156 -588.88197394 -938.94563356 350.06365962 -760.56735658 379.17254419 2.00586084 25.000021360422 25.000021360422 50.000042720843 -25.065897469263 -2.231506110053 -27.297403579317 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9159 -529.8978 -529.8836 -529.8796 -529.8679 -30.3537 -30.0446 -30.0224 -29.5000 -29.4819 -16.0480 -15.9324 -15.8762 -15.8476 -15.8264 -13.0417 -12.9382 -11.7687 -11.7015 -10.9611 -9.8647 -9.7894 -9.7441 -9.7381 -9.6439 3.2087 4.0511 4.1349 4.9322 4.9541 7.5452 8.8585 8.9369 10.3493 10.3763 22.7664 23.0505 23.5775 23.6836 24.1229 25.0991 25.4626 26.1439 26.2901 26.9658 27.2148 27.7721 27.8835 28.9346 29.2741 31.6141 31.9739 32.6149 33.1382 33.2429 33.4441 33.8446 34.0935 36.5103 36.6089 47.6654 47.8126 48.3880 48.4953 48.6649 48.7958 48.8686 48.8918 48.9572 49.0000 49.1688 49.1897 49.7293 49.7791 49.8680 52.5321 52.6311 53.6128 54.3892 54.4615 68.5457 69.3794 69.5216 69.6020 70.0955 74.8150 75.8939 76.0122 77.1157 77.2180 688.6252 688.7050 695.1908 695.4487 696.1453 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881097 0.461490 0.419980 0.418616 -0.880057 0.418119 -0.875005 0.464289 0.462036 0.414549 -0.879915 0.461724 -0.879980 0.460511 0.414738 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8811 0.5385 0.5800 0.5814 8.8801 0.5819 8.8750 0.5357 0.5380 0.5855 8.8799 0.5383 8.8800 0.5395 0.5853 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 -0.8811 0.4615 0.4200 0.4186 -0.8801 0.4181 -0.8750 0.4643 0.4620 0.4145 -0.8799 0.4617 -0.8800 0.4605 0.4147 1.6493 0.8132 0.8036 0.8045 1.6501 0.8050 1.6546 0.8099 0.8127 0.8080 1.6505 0.8132 1.6444 0.8138 0.8079 1.6493 0.8132 0.8036 0.8045 1.6501 0.8050 1.6546 0.8099 0.8127 0.8080 1.6505 0.8132 1.6444 0.8138 0.8079 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6426 0.8040 0.1709 0.1704 0.8051 0.8052 0.6416 0.1714 0.6458 0.8070 0.1630 0.6420 0.1714 0.6419 0.8075 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003982159 -381.362715207601 -0.27313 0.05317 -0.21997 0.06953 -0.01791 0.05162 0.54781 -0.07725 0.47056 0.52199 1.32680 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.851,-1.1748,-.0803;1.7914,-.1934,.0286;2.3388,-1.3099,-.8944;-2.8654,-.3732,-.8555;-.5827,-2.2317,-.1059;-.6123,-2.8016,.6636;1.6257,1.4639,.1648;.693,1.726,-.028;.334,-1.8599,-.1253;1.803,1.7632,1.0585;-2.3227,-.2241,-.0788;-1.6945,-.9875,-.0514;-.9409,2.0347,-.2842;-1.4674,1.1997,-.222;-1.3706,2.6575,.3032; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4950520154 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 3.099e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.023 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.851,-1.1748,-.0803;1.7914,-.1934,.0286;2.3388,-1.3099,-.8944;-2.8654,-.3732,-.8555;-.5827,-2.2317,-.1059;-.6123,-2.8016,.6636;1.6257,1.4639,.1648;.693,1.726,-.028;.334,-1.8599,-.1253;1.803,1.7632,1.0585;-2.3227,-.2241,-.0788;-1.6945,-.9875,-.0514;-.9409,2.0347,-.2842;-1.4674,1.1997,-.222;-1.3706,2.6575,.3032; -381.39484601 207.49505202 -588.88989802 -938.96587044 350.07597241 -760.56400466 379.16915865 2.00586991 25.000020480279 25.000020480279 50.000040960558 -25.065352064072 -2.231523421681 -27.296875485753 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9227 -529.9014 -529.8897 -529.8774 -529.8644 -30.3523 -30.0430 -30.0191 -29.4947 -29.4783 -16.0431 -15.9281 -15.8687 -15.8469 -15.8272 -13.0423 -12.9404 -11.7641 -11.7068 -10.9604 -9.8668 -9.7854 -9.7462 -9.7350 -9.6422 3.2076 4.0491 4.1328 4.9318 4.9505 7.5436 8.8609 8.9404 10.3518 10.3835 22.7629 23.0434 23.5820 23.6619 24.1389 25.0927 25.4658 26.1346 26.2758 26.9781 27.2071 27.7647 27.8708 28.9564 29.2751 31.6046 31.9811 32.5993 33.1337 33.2386 33.4607 33.8341 34.1259 36.5039 36.6039 47.6670 47.8219 48.3878 48.4926 48.6701 48.7965 48.8667 48.8953 48.9583 49.0037 49.1691 49.1905 49.7339 49.7842 49.8697 52.5231 52.6239 53.6032 54.3668 54.4721 68.5447 69.3590 69.5578 69.5699 70.0939 74.8156 75.8983 76.0298 77.1257 77.2270 688.6271 688.7066 695.2011 695.4760 696.1591 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.880830 0.461435 0.419851 0.418577 -0.880488 0.418210 -0.874965 0.464464 0.461999 0.414561 -0.879495 0.461924 -0.880457 0.460477 0.414736 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8808 0.5386 0.5801 0.5814 8.8805 0.5818 8.8750 0.5355 0.5380 0.5854 8.8795 0.5381 8.8805 0.5395 0.5853 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 -0.8808 0.4614 0.4199 0.4186 -0.8805 0.4182 -0.8750 0.4645 0.4620 0.4146 -0.8795 0.4619 -0.8805 0.4605 0.4147 1.6498 0.8132 0.8036 0.8045 1.6495 0.8049 1.6549 0.8096 0.8127 0.8081 1.6514 0.8130 1.6436 0.8139 0.8079 1.6498 0.8132 0.8036 0.8045 1.6495 0.8049 1.6549 0.8096 0.8127 0.8081 1.6514 0.8130 1.6436 0.8139 0.8079 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6423 0.8041 0.1714 0.1710 0.8051 0.8051 0.6410 0.1714 0.6454 0.8070 0.1630 0.6417 0.1724 0.6411 0.8075 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003982562 -381.362721306024 -0.25872 0.05074 -0.20798 0.07076 -0.01872 0.05204 0.53786 -0.07439 0.46347 0.51065 1.29797 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8502,-1.175,-.0778;1.7905,-.1938,.031;2.3411,-1.3112,-.8897;-2.866,-.3748,-.8553;-.5833,-2.2318,-.1079;-.6132,-2.802,.6612;1.6259,1.4645,.1614;.6926,1.7266,-.0289;.3332,-1.8598,-.1262;1.8065,1.7659,1.0531;-2.3228,-.2244,-.0799;-1.6941,-.9876,-.0525;-.9412,2.0352,-.2816;-1.4679,1.2003,-.2212;-1.3708,2.6569,.307; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.5018690272 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 3.098e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8502,-1.175,-.0778;1.7905,-.1938,.031;2.3411,-1.3112,-.8897;-2.866,-.3748,-.8553;-.5833,-2.2318,-.1079;-.6132,-2.802,.6612;1.6259,1.4645,.1614;.6926,1.7266,-.0289;.3332,-1.8598,-.1262;1.8065,1.7659,1.0531;-2.3228,-.2244,-.0799;-1.6941,-.9876,-.0525;-.9412,2.0352,-.2816;-1.4679,1.2003,-.2212;-1.3708,2.6569,.307; -381.39484634 207.50186903 -588.89671536 -938.97785619 350.08114083 -760.56637377 379.17152744 2.00586362 25.000020131101 25.000020131101 50.000040262202 -25.065752921519 -2.231560320243 -27.297313241762 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9179 -529.8961 -529.8877 -529.8773 -529.8644 -30.3533 -30.0436 -30.0208 -29.4960 -29.4794 -16.0457 -15.9299 -15.8727 -15.8474 -15.8274 -13.0425 -12.9407 -11.7629 -11.7060 -10.9582 -9.8663 -9.7852 -9.7470 -9.7338 -9.6419 3.2105 4.0517 4.1362 4.9349 4.9540 7.5459 8.8658 8.9418 10.3542 10.3854 22.7616 23.0470 23.5803 23.6622 24.1432 25.0957 25.4698 26.1339 26.2775 26.9799 27.2095 27.7637 27.8718 28.9628 29.2762 31.6047 31.9849 32.6031 33.1380 33.2455 33.4598 33.8355 34.1269 36.5065 36.6066 47.6696 47.8239 48.3863 48.4931 48.6707 48.7960 48.8666 48.8942 48.9590 49.0032 49.1690 49.1901 49.7363 49.7858 49.8714 52.5241 52.6261 53.6036 54.3682 54.4752 68.5570 69.3727 69.5624 69.5754 70.1017 74.8219 75.9121 76.0335 77.1343 77.2300 688.6301 688.7111 695.2086 695.4736 696.1597 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.880907 0.461417 0.419934 0.418580 -0.880426 0.418225 -0.875030 0.464497 0.462040 0.414542 -0.879621 0.461876 -0.880457 0.460552 0.414780 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8809 0.5386 0.5801 0.5814 8.8804 0.5818 8.8750 0.5355 0.5380 0.5855 8.8796 0.5381 8.8805 0.5394 0.5852 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 -0.8809 0.4614 0.4199 0.4186 -0.8804 0.4182 -0.8750 0.4645 0.4620 0.4145 -0.8796 0.4619 -0.8805 0.4606 0.4148 1.6497 0.8133 0.8036 0.8045 1.6496 0.8049 1.6548 0.8096 0.8127 0.8080 1.6512 0.8130 1.6436 0.8139 0.8079 1.6497 0.8133 0.8036 0.8045 1.6496 0.8049 1.6548 0.8096 0.8127 0.8080 1.6512 0.8130 1.6436 0.8139 0.8079 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6423 0.8040 0.1714 0.1710 0.8051 0.8051 0.6411 0.1715 0.6454 0.8070 0.1630 0.6417 0.1722 0.6412 0.8075 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003982400 -381.362725219526 -0.25450 0.05034 -0.20415 0.06943 -0.01856 0.05087 0.54103 -0.07506 0.46597 0.51127 1.29954 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8502,-1.175,-.0778;1.7905,-.1938,.031;2.3411,-1.3112,-.8897;-2.866,-.3748,-.8553;-.5833,-2.2318,-.1079;-.6132,-2.802,.6612;1.6259,1.4645,.1614;.6926,1.7266,-.0289;.3332,-1.8598,-.1262;1.8065,1.7659,1.0531;-2.3228,-.2244,-.0799;-1.6941,-.9876,-.0525;-.9412,2.0352,-.2816;-1.4679,1.2003,-.2212;-1.3708,2.6569,.307; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.5018690272 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 3.098e-02 Time for diagonalization 0.003 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 0.010 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8502,-1.175,-.0778;1.7905,-.1938,.031;2.3411,-1.3112,-.8897;-2.866,-.3748,-.8553;-.5833,-2.2318,-.1079;-.6132,-2.802,.6612;1.6259,1.4645,.1614;.6926,1.7266,-.0289;.3332,-1.8598,-.1262;1.8065,1.7659,1.0531;-2.3228,-.2244,-.0799;-1.6941,-.9876,-.0525;-.9412,2.0352,-.2816;-1.4679,1.2003,-.2212;-1.3708,2.6569,.307; -381.39485567 207.50186903 -588.89672469 -938.97837973 350.08165503 -760.56696628 379.17211061 2.00586210 25.000020131118 25.000020131118 50.000040262236 -25.065769955259 -2.231560962768 -27.297330918027 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9182 -529.8974 -529.8891 -529.8781 -529.8658 -30.3536 -30.0438 -30.0211 -29.4963 -29.4798 -16.0459 -15.9301 -15.8730 -15.8476 -15.8276 -13.0428 -12.9410 -11.7631 -11.7063 -10.9586 -9.8665 -9.7856 -9.7473 -9.7341 -9.6422 3.2104 4.0515 4.1361 4.9348 4.9539 7.5458 8.8657 8.9417 10.3541 10.3852 22.7615 23.0469 23.5802 23.6621 24.1432 25.0955 25.4696 26.1337 26.2773 26.9796 27.2093 27.7635 27.8716 28.9626 29.2760 31.6045 31.9846 32.6029 33.1377 33.2453 33.4595 33.8352 34.1266 36.5062 36.6064 47.6694 47.8236 48.3861 48.4928 48.6706 48.7958 48.8664 48.8940 48.9588 49.0030 49.1688 49.1898 49.7362 49.7856 49.8712 52.5239 52.6259 53.6034 54.3680 54.4749 68.5568 69.3725 69.5623 69.5752 70.1015 74.8217 75.9120 76.0333 77.1341 77.2298 688.6291 688.7102 695.2080 695.4725 696.1588 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.880927 0.461423 0.419944 0.418588 -0.880435 0.418230 -0.875031 0.464500 0.462045 0.414545 -0.879637 0.461882 -0.880476 0.460561 0.414788 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8809 0.5386 0.5801 0.5814 8.8804 0.5818 8.8750 0.5355 0.5380 0.5855 8.8796 0.5381 8.8805 0.5394 0.5852 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 -0.8809 0.4614 0.4199 0.4186 -0.8804 0.4182 -0.8750 0.4645 0.4620 0.4145 -0.8796 0.4619 -0.8805 0.4606 0.4148 1.6496 0.8133 0.8035 0.8045 1.6496 0.8049 1.6548 0.8096 0.8126 0.8080 1.6512 0.8130 1.6436 0.8139 0.8079 1.6496 0.8133 0.8035 0.8045 1.6496 0.8049 1.6548 0.8096 0.8126 0.8080 1.6512 0.8130 1.6436 0.8139 0.8079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6423 0.8040 0.1714 0.1710 0.8051 0.8051 0.6411 0.1715 0.6454 0.8070 0.1630 0.6417 0.1722 0.6412 0.8075 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003982400 -381.362734549735 -0.25450 0.05032 -0.20417 0.06943 -0.01856 0.05087 0.54103 -0.07509 0.46593 0.51124 1.29947