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:-1.5546,2.1582,-1.1204;-.8397,2.227,-.4497;-2.3394,2.504,-.6909;2.3624,1.1177,-1.5275;-1.1152,-.3948,1.707;-1.5134,-.5588,.8413;-1.6181,-.5353,-1.1833;-2.2883,-.8767,-1.7788;-.5973,.4145,1.5735;-1.6274,.4445,-1.2826;2.226,.7484,-.6526;1.8826,-.179,-.8023;1.0968,-1.5792,-1.0118;.1816,-1.3248,-1.2014;1.0617,-1.9925,-.1228;.7556,-2.3696,1.5752;.3373,-3.2085,1.7718;.0862,-1.6801,1.7718;.3737,1.9007,.7334;1.1262,1.4789,.2182;.7752,2.5629,1.2996; 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 391.9301609915 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.846e-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:-1.5546,2.1582,-1.1204;-.8397,2.227,-.4497;-2.3394,2.504,-.6909;2.3624,1.1177,-1.5275;-1.1152,-.3948,1.707;-1.5134,-.5588,.8413;-1.6181,-.5353,-1.1833;-2.2883,-.8767,-1.7788;-.5973,.4145,1.5735;-1.6274,.4445,-1.2826;2.226,.7484,-.6526;1.8826,-.179,-.8023;1.0968,-1.5792,-1.0118;.1816,-1.3248,-1.2014;1.0617,-1.9925,-.1228;.7556,-2.3696,1.5752;.3373,-3.2085,1.7718;.0862,-1.6801,1.7718;.3737,1.9007,.7334;1.1262,1.4789,.2182;.7752,2.5629,1.2996; -533.96709799 391.93016099 -925.89725898 -1517.13138058 591.23412160 -1064.74414096 530.77704298 2.00601016 34.999975244807 34.999975244807 69.999950489614 -35.080330177414 -3.125845739618 -38.206175917031 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5312 -530.4547 -530.3954 -529.9525 -529.7895 -529.6804 -529.4596 -30.7653 -30.4619 -30.2015 -29.9407 -29.9031 -29.5378 -29.2099 -16.7244 -16.4470 -16.2069 -15.8355 -15.7472 -15.6182 -15.3558 -13.5538 -13.0739 -12.4006 -12.1117 -11.7688 -11.7130 -11.0282 -10.3945 -10.3603 -10.1422 -9.8668 -9.6686 -9.4247 -9.3292 2.5411 3.7333 3.9848 4.3672 4.4564 5.8640 6.5242 7.6703 7.7820 8.7877 9.0033 9.2929 9.6228 10.4269 21.8403 22.7434 22.8523 23.4283 23.9651 24.4662 24.8024 24.8730 25.5065 25.5736 26.1210 26.2379 26.6456 27.1115 27.5592 27.8301 28.3211 28.9532 29.1827 29.6098 30.0889 30.8437 31.3261 31.7131 32.0218 32.7680 32.8453 33.3999 33.5488 34.4812 34.9620 36.0644 36.7259 37.9007 38.7751 46.9907 47.5514 47.9569 48.0107 48.2285 48.3586 48.4880 48.6007 48.6321 48.7127 48.9122 48.9905 49.0727 49.1304 49.2143 49.3386 49.4812 49.5810 49.9621 50.8157 51.2306 52.3420 53.1592 53.2554 53.9034 54.2874 54.6602 55.2172 67.0680 68.1879 68.6946 69.5241 69.6758 69.8343 70.2292 73.6151 73.9944 74.5465 74.8236 75.5280 76.0179 77.5415 687.2816 688.8340 691.0037 693.7312 694.8522 695.2764 696.6430 -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 -0.865900 0.457477 0.419300 0.419433 -0.881888 0.431969 -0.880258 0.425612 0.439829 0.456430 -0.880533 0.467185 -0.902724 0.435043 0.452976 -0.867418 0.413842 0.448932 -0.892677 0.472979 0.430389 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 8.8659 0.5425 0.5807 0.5806 8.8819 0.5680 8.8803 0.5744 0.5602 0.5436 8.8805 0.5328 8.9027 0.5650 0.5470 8.8674 0.5862 0.5511 8.8927 0.5270 0.5696 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 -0.8659 0.4575 0.4193 0.4194 -0.8819 0.4320 -0.8803 0.4256 0.4398 0.4564 -0.8805 0.4672 -0.9027 0.4350 0.4530 -0.8674 0.4138 0.4489 -0.8927 0.4730 0.4304 1.6645 0.8120 0.8046 0.8045 1.6563 0.8265 1.6619 0.8006 0.8215 0.8163 1.6552 0.8090 1.6483 0.8261 0.8200 1.6552 0.8090 0.8228 1.6694 0.8021 0.7969 1.6645 0.8120 0.8046 0.8045 1.6563 0.8265 1.6619 0.8006 0.8215 0.8163 1.6552 0.8090 1.6483 0.8261 0.8200 1.6552 0.8090 0.8228 1.6694 0.8021 0.7969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6652 0.8048 0.1638 0.1456 0.8031 0.7378 0.7243 0.1529 0.7982 0.6503 0.6102 0.2059 0.1997 0.7272 0.6733 0.1471 0.8086 0.6687 0.5924 0.7937 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007360591 -533.916370334648 -1.43237 0.20254 -1.22983 0.89261 0.00772 0.90032 -0.39526 0.02503 -0.37023 1.56848 3.98676 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:-1.556,2.1564,-1.1224;-.8401,2.2279,-.4535;-2.34,2.5035,-.6931;2.3651,1.1176,-1.5227;-1.1133,-.3972,1.7036;-1.5096,-.5593,.8364;-1.6205,-.5362,-1.1817;-2.2925,-.8781,-1.773;-.5962,.4126,1.5723;-1.6299,.4437,-1.2801;2.2262,.7475,-.6491;1.8817,-.1794,-.8004;1.0957,-1.5786,-1.0139;.1797,-1.3236,-1.2003;1.0629,-1.992,-.1249;.7562,-2.3711,1.5767;.3342,-3.2087,1.7705;.0869,-1.68,1.7703;.3768,1.9035,.734;1.1292,1.4832,.2175;.7753,2.566,1.3014; 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 391.9018275327 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.843e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.556,2.1564,-1.1224;-.8401,2.2279,-.4535;-2.34,2.5035,-.6931;2.3651,1.1176,-1.5227;-1.1133,-.3972,1.7036;-1.5096,-.5593,.8364;-1.6205,-.5362,-1.1817;-2.2925,-.8781,-1.773;-.5962,.4126,1.5723;-1.6299,.4437,-1.2801;2.2262,.7475,-.6491;1.8817,-.1794,-.8004;1.0957,-1.5786,-1.0139;.1797,-1.3236,-1.2003;1.0629,-1.992,-.1249;.7562,-2.3711,1.5767;.3342,-3.2087,1.7705;.0869,-1.68,1.7703;.3768,1.9035,.734;1.1292,1.4832,.2175;.7753,2.566,1.3014; -533.96711377 391.90182753 -925.86894130 -1517.06975352 591.20081222 -1064.74731610 530.78020232 2.00600420 34.999978099777 34.999978099777 69.999956199554 -35.080742229680 -3.125869387719 -38.206611617399 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 -530.5175 -530.4605 -530.4093 -529.9544 -529.7919 -529.6701 -529.4681 -30.7681 -30.4662 -30.2127 -29.9402 -29.9053 -29.5348 -29.2134 -16.7316 -16.4615 -16.2165 -15.8441 -15.7355 -15.6176 -15.3534 -13.5495 -13.0771 -12.4055 -12.1113 -11.7728 -11.7102 -11.0314 -10.3904 -10.3654 -10.1536 -9.8696 -9.6675 -9.4184 -9.3351 2.5414 3.7376 3.9823 4.3713 4.4601 5.8705 6.5210 7.6699 7.7783 8.7793 9.0134 9.2901 9.6163 10.4286 21.8530 22.7419 22.8579 23.4254 23.9694 24.4665 24.7915 24.8724 25.5043 25.5722 26.1192 26.2476 26.6377 27.1149 27.5663 27.8266 28.3160 28.9535 29.1905 29.6029 30.0900 30.8481 31.3221 31.7049 32.0174 32.7693 32.8521 33.4014 33.5500 34.4846 34.9570 36.0668 36.7260 37.9105 38.7714 47.0015 47.5462 47.9485 48.0211 48.2207 48.3595 48.4835 48.5935 48.6265 48.7154 48.9054 48.9922 49.0710 49.1224 49.2082 49.3364 49.4851 49.5862 49.9611 50.8124 51.2360 52.3389 53.1624 53.2681 53.8984 54.2901 54.6734 55.2209 67.0845 68.1674 68.6795 69.5373 69.6990 69.8608 70.2278 73.5996 73.9846 74.5604 74.8427 75.4883 76.0037 77.5922 687.2806 688.8348 691.0061 693.7352 694.8519 695.2763 696.6419 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 -0.865625 0.457356 0.419571 0.419513 -0.881988 0.432126 -0.880508 0.425976 0.439652 0.456674 -0.880527 0.467153 -0.902345 0.435124 0.452746 -0.867460 0.413586 0.448832 -0.892984 0.472925 0.430204 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 8.8656 0.5426 0.5804 0.5805 8.8820 0.5679 8.8805 0.5740 0.5603 0.5433 8.8805 0.5328 8.9023 0.5649 0.5473 8.8675 0.5864 0.5512 8.8930 0.5271 0.5698 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 -0.8656 0.4574 0.4196 0.4195 -0.8820 0.4321 -0.8805 0.4260 0.4397 0.4567 -0.8805 0.4672 -0.9023 0.4351 0.4527 -0.8675 0.4136 0.4488 -0.8930 0.4729 0.4302 1.6650 0.8122 0.8044 0.8044 1.6563 0.8266 1.6621 0.8003 0.8216 0.8161 1.6552 0.8091 1.6488 0.8260 0.8202 1.6550 0.8092 0.8228 1.6686 0.8020 0.7971 1.6650 0.8122 0.8044 0.8044 1.6563 0.8266 1.6621 0.8003 0.8216 0.8161 1.6552 0.8091 1.6488 0.8260 0.8202 1.6550 0.8092 0.8228 1.6686 0.8020 0.7971 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6658 0.8046 0.1640 0.1452 0.8031 0.7370 0.7247 0.1532 0.7978 0.6498 0.6101 0.2060 0.1998 0.7271 0.6738 0.1468 0.8089 0.6685 0.5923 0.7938 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007360355 -533.916396673745 -1.43471 0.19963 -1.23508 0.90302 0.00788 0.91090 -0.39438 0.01891 -0.37548 1.57992 4.01583 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:-1.5615,2.1492,-1.1313;-.8427,2.2326,-.4688;-2.3435,2.5019,-.7032;2.3759,1.121,-1.505;-1.1041,-.4044,1.6897;-1.4945,-.561,.8182;-1.6296,-.538,-1.1711;-2.3093,-.8868,-1.7466;-.5895,.4076,1.5657;-1.6373,.4415,-1.2754;2.2275,.7459,-.6362;1.8784,-.1781,-.7959;1.0914,-1.5746,-1.0199;.1728,-1.321,-1.1994;1.0631,-1.9943,-.1341;.7581,-2.3764,1.5802;.3236,-3.21,1.7648;.0893,-1.6805,1.7657;.3862,1.9201,.7311;1.1417,1.4837,.2319;.7757,2.5792,1.3074; 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 391.8613272810 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.835e-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:-1.5615,2.1492,-1.1313;-.8427,2.2326,-.4688;-2.3435,2.5019,-.7032;2.3759,1.121,-1.505;-1.1041,-.4044,1.6897;-1.4945,-.561,.8182;-1.6296,-.538,-1.1711;-2.3093,-.8868,-1.7466;-.5895,.4076,1.5657;-1.6373,.4415,-1.2754;2.2275,.7459,-.6362;1.8784,-.1781,-.7959;1.0914,-1.5746,-1.0199;.1728,-1.321,-1.1994;1.0631,-1.9943,-.1341;.7581,-2.3764,1.5802;.3236,-3.21,1.7648;.0893,-1.6805,1.7657;.3862,1.9201,.7311;1.1417,1.4837,.2319;.7757,2.5792,1.3074; -533.96713525 391.86132728 -925.82846253 -1516.98394795 591.15548542 -1064.75071103 530.78357578 2.00599785 34.999988516192 34.999988516192 69.999977032384 -35.081297444801 -3.125944243821 -38.207241688621 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4850 -530.4569 -530.4478 -529.9582 -529.7958 -529.6322 -529.4990 -30.7730 -30.4634 -30.2420 -29.9345 -29.9005 -29.5183 -29.2247 -16.7438 -16.4978 -16.2443 -15.8605 -15.6964 -15.6139 -15.3507 -13.5320 -13.0870 -12.4136 -12.1069 -11.7844 -11.6903 -11.0381 -10.4014 -10.3511 -10.1797 -9.8642 -9.6627 -9.3950 -9.3569 2.5445 3.7451 3.9754 4.3802 4.4725 5.8901 6.5009 7.6752 7.7825 8.7547 9.0563 9.2827 9.5976 10.4342 21.8873 22.7371 22.8805 23.4129 23.9731 24.4578 24.7588 24.8680 25.4827 25.5611 26.1036 26.2827 26.6008 27.1152 27.5805 27.8113 28.2827 28.9523 29.2295 29.5522 30.1342 30.8718 31.3321 31.6980 32.0046 32.7712 32.8608 33.4213 33.5775 34.4947 34.9393 36.0753 36.7317 37.9164 38.7363 47.0080 47.5311 47.9237 48.0530 48.2079 48.3789 48.4720 48.5717 48.6173 48.7362 48.9113 48.9902 49.0649 49.1073 49.1875 49.3301 49.4986 49.6152 49.9536 50.8125 51.2554 52.3142 53.1697 53.3463 53.8805 54.3031 54.7107 55.2172 67.1453 68.0924 68.6244 69.5671 69.7293 69.9362 70.2114 73.5275 73.9728 74.5781 74.9153 75.3620 76.0567 77.6569 687.2796 688.8264 691.0355 693.7223 694.8461 695.2908 696.6205 -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 -0.865036 0.457657 0.420332 0.419970 -0.882724 0.433170 -0.881140 0.426921 0.438374 0.457969 -0.881085 0.467249 -0.901246 0.435337 0.451950 -0.867371 0.412497 0.448514 -0.894018 0.473231 0.429449 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8650 0.5423 0.5797 0.5800 8.8827 0.5668 8.8811 0.5731 0.5616 0.5420 8.8811 0.5328 8.9012 0.5647 0.5481 8.8674 0.5875 0.5515 8.8940 0.5268 0.5706 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8650 0.4577 0.4203 0.4200 -0.8827 0.4332 -0.8811 0.4269 0.4384 0.4580 -0.8811 0.4672 -0.9012 0.4353 0.4519 -0.8674 0.4125 0.4485 -0.8940 0.4732 0.4294 1.6664 0.8122 0.8038 0.8040 1.6559 0.8267 1.6632 0.7996 0.8227 0.8149 1.6542 0.8089 1.6499 0.8257 0.8210 1.6546 0.8099 0.8230 1.6659 0.8014 0.7978 1.6664 0.8122 0.8038 0.8040 1.6559 0.8267 1.6632 0.7996 0.8227 0.8149 1.6542 0.8089 1.6499 0.8257 0.8210 1.6546 0.8099 0.8230 1.6659 0.8014 0.7978 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6676 0.8040 0.1646 0.1435 0.8026 0.7331 0.7264 0.1542 0.7969 0.6478 0.6101 0.2052 0.1996 0.7270 0.6753 0.1460 0.8098 0.6677 0.5922 0.7942 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007360940 -533.916413629472 -1.44173 0.18959 -1.25215 0.90924 0.01477 0.92402 -0.38272 -0.00514 -0.38786 1.60378 4.07649 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:-1.5606,2.1488,-1.1313;-.8429,2.2317,-.4676;-2.3431,2.5023,-.7046;2.3819,1.1195,-1.5021;-1.1026,-.4049,1.6882;-1.4932,-.5607,.8164;-1.629,-.5377,-1.1697;-2.3124,-.8892,-1.7409;-.5896,.4086,1.5663;-1.6396,.4418,-1.2759;2.2288,.745,-.6333;1.8781,-.1781,-.794;1.0909,-1.5743,-1.0199;.1728,-1.3213,-1.2008;1.0617,-1.9955,-.135;.7577,-2.3779,1.5782;.3227,-3.211,1.764;.0903,-1.6814,1.7651;.3853,1.919,.7324;1.1407,1.4934,.2241;.7737,2.5795,1.308; 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 391.9229617198 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.836e-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:-1.5606,2.1488,-1.1313;-.8429,2.2317,-.4676;-2.3431,2.5023,-.7046;2.3819,1.1195,-1.5021;-1.1026,-.4049,1.6882;-1.4932,-.5607,.8164;-1.629,-.5377,-1.1697;-2.3124,-.8892,-1.7409;-.5896,.4086,1.5663;-1.6396,.4418,-1.2759;2.2288,.745,-.6333;1.8781,-.1781,-.794;1.0909,-1.5743,-1.0199;.1728,-1.3213,-1.2008;1.0617,-1.9955,-.135;.7577,-2.3779,1.5782;.3227,-3.211,1.764;.0903,-1.6814,1.7651;.3853,1.919,.7324;1.1407,1.4934,.2241;.7737,2.5795,1.308; -533.96721022 391.92296172 -925.89017194 -1517.11625769 591.22608576 -1064.74783039 530.78062017 2.00600359 34.999990763996 34.999990763996 69.999981527993 -35.080989715214 -3.125964440636 -38.206954155850 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 -530.4740 -530.4704 -530.4407 -529.9502 -529.7769 -529.6394 -529.4903 -30.7714 -30.4606 -30.2360 -29.9237 -29.8979 -29.5110 -29.2200 -16.7421 -16.4911 -16.2382 -15.8561 -15.6956 -15.6049 -15.3479 -13.5312 -13.0812 -12.4105 -12.1021 -11.7812 -11.6867 -11.0293 -10.3963 -10.3502 -10.1760 -9.8638 -9.6531 -9.3906 -9.3507 2.5468 3.7413 3.9769 4.3802 4.4698 5.8994 6.5075 7.6757 7.7916 8.7635 9.0601 9.2884 9.6076 10.4416 21.8753 22.7440 22.8832 23.4152 23.9710 24.4579 24.7572 24.8719 25.4898 25.5621 26.1135 26.2808 26.5938 27.1218 27.5806 27.8167 28.2847 28.9584 29.2463 29.5668 30.1249 30.8822 31.3367 31.6977 32.0064 32.7591 32.8623 33.4207 33.5756 34.4986 34.9402 36.0753 36.7341 37.9411 38.7332 47.0285 47.5365 47.9346 48.0540 48.2097 48.3749 48.4780 48.5818 48.6259 48.7380 48.9035 48.9922 49.0683 49.1165 49.1928 49.3347 49.5049 49.6219 49.9612 50.8128 51.2620 52.3198 53.1770 53.3407 53.8882 54.3130 54.7062 55.2213 67.1647 68.0961 68.6375 69.5633 69.7388 69.9244 70.1942 73.5156 73.9982 74.5839 74.9197 75.3873 76.0098 77.7079 687.2833 688.8265 691.0548 693.7251 694.8593 695.2898 696.6390 -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 -0.864789 0.457448 0.420204 0.419595 -0.883094 0.433051 -0.880562 0.426593 0.438623 0.457897 -0.880523 0.467256 -0.901417 0.435432 0.452130 -0.867714 0.412545 0.448817 -0.894059 0.473057 0.429509 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 8.8648 0.5426 0.5798 0.5804 8.8831 0.5669 8.8806 0.5734 0.5614 0.5421 8.8805 0.5327 8.9014 0.5646 0.5479 8.8677 0.5875 0.5512 8.8941 0.5269 0.5705 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8648 0.4574 0.4202 0.4196 -0.8831 0.4331 -0.8806 0.4266 0.4386 0.4579 -0.8805 0.4673 -0.9014 0.4354 0.4521 -0.8677 0.4125 0.4488 -0.8941 0.4731 0.4295 1.6665 0.8124 0.8039 0.8043 1.6555 0.8269 1.6639 0.7999 0.8224 0.8148 1.6549 0.8089 1.6497 0.8256 0.8209 1.6543 0.8099 0.8228 1.6657 0.8016 0.7977 1.6665 0.8124 0.8039 0.8043 1.6555 0.8269 1.6639 0.7999 0.8224 0.8148 1.6549 0.8089 1.6497 0.8256 0.8209 1.6543 0.8099 0.8228 1.6657 0.8016 0.7977 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6676 0.8041 0.1646 0.1437 0.8029 0.7327 0.7264 0.1542 0.7971 0.6478 0.6102 0.2057 0.1996 0.7271 0.6752 0.1460 0.8098 0.6675 0.5921 0.7942 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007360842 -533.916434930836 -1.44808 0.19110 -1.25698 0.91870 0.01308 0.93178 -0.38800 -0.00350 -0.39150 1.61291 4.09970 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:-1.5597,2.1502,-1.1308;-.8423,2.2291,-.4654;-2.3421,2.5037,-.7036;2.3848,1.1171,-1.504;-1.1031,-.401,1.6909;-1.4928,-.5592,.8191;-1.6271,-.5385,-1.1705;-2.315,-.8884,-1.7391;-.5877,.411,1.5682;-1.6388,.4412,-1.2768;2.2299,.7457,-.6335;1.8797,-.1779,-.7915;1.0923,-1.575,-1.0191;.1755,-1.3207,-1.2018;1.0627,-1.9931,-.1327;.7556,-2.38,1.573;.3228,-3.2128,1.7638;.0909,-1.6826,1.7627;.3793,1.9177,.7311;1.135,1.4926,.223;.7716,2.5785,1.3045; 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 391.9482877581 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.842e-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:-1.5597,2.1502,-1.1308;-.8423,2.2291,-.4654;-2.3421,2.5037,-.7036;2.3848,1.1171,-1.504;-1.1031,-.401,1.6909;-1.4928,-.5592,.8191;-1.6271,-.5385,-1.1705;-2.315,-.8884,-1.7391;-.5877,.411,1.5682;-1.6388,.4412,-1.2768;2.2299,.7457,-.6335;1.8797,-.1779,-.7915;1.0923,-1.575,-1.0191;.1755,-1.3207,-1.2018;1.0627,-1.9931,-.1327;.7556,-2.38,1.573;.3228,-3.2128,1.7638;.0909,-1.6826,1.7627;.3793,1.9177,.7311;1.135,1.4926,.223;.7716,2.5785,1.3045; -533.96726527 391.94828776 -925.91555303 -1517.16600132 591.25044829 -1064.74574576 530.77848049 2.00600775 34.999988235268 34.999988235268 69.999976470537 -35.080657585425 -3.125953179010 -38.206610764435 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 -530.4939 -530.4797 -530.4293 -529.9553 -529.7748 -529.6471 -529.4792 -30.7697 -30.4643 -30.2256 -29.9246 -29.9022 -29.5171 -29.2188 -16.7380 -16.4789 -16.2276 -15.8513 -15.7162 -15.6076 -15.3517 -13.5424 -13.0818 -12.4055 -12.1073 -11.7742 -11.6964 -11.0286 -10.3926 -10.3616 -10.1671 -9.8672 -9.6529 -9.4002 -9.3455 2.5441 3.7328 3.9783 4.3754 4.4630 5.8947 6.5175 7.6871 7.7859 8.7776 9.0450 9.2897 9.6127 10.4294 21.8640 22.7476 22.8714 23.4206 23.9649 24.4567 24.7707 24.8739 25.5012 25.5671 26.1176 26.2716 26.5978 27.1247 27.5712 27.8131 28.2927 28.9562 29.2444 29.5739 30.1235 30.8773 31.3456 31.7109 32.0126 32.7449 32.8634 33.4149 33.5710 34.5006 34.9432 36.0715 36.7359 37.9501 38.7483 47.0174 47.5397 47.9428 48.0368 48.2127 48.3702 48.4825 48.5905 48.6255 48.7256 48.9041 48.9939 49.0735 49.1196 49.1975 49.3334 49.5029 49.6073 49.9605 50.8162 51.2573 52.3392 53.1698 53.3301 53.8864 54.3171 54.6872 55.2198 67.1643 68.1308 68.6593 69.5446 69.7072 69.8928 70.1990 73.5501 74.0209 74.5902 74.8839 75.4459 75.9853 77.6198 687.2759 688.8270 691.0695 693.7171 694.8788 695.2834 696.6367 -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 -0.865224 0.457647 0.419949 0.419672 -0.883203 0.432775 -0.880374 0.426438 0.438785 0.457634 -0.880625 0.467029 -0.901813 0.435465 0.452489 -0.867685 0.413058 0.448718 -0.893473 0.472903 0.429836 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 8.8652 0.5424 0.5801 0.5803 8.8832 0.5672 8.8804 0.5736 0.5612 0.5424 8.8806 0.5330 8.9018 0.5645 0.5475 8.8677 0.5869 0.5513 8.8935 0.5271 0.5702 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 -0.8652 0.4576 0.4199 0.4197 -0.8832 0.4328 -0.8804 0.4264 0.4388 0.4576 -0.8806 0.4670 -0.9018 0.4355 0.4525 -0.8677 0.4131 0.4487 -0.8935 0.4729 0.4298 1.6659 0.8121 0.8041 0.8043 1.6553 0.8271 1.6639 0.8000 0.8223 0.8151 1.6548 0.8093 1.6494 0.8256 0.8205 1.6545 0.8095 0.8230 1.6671 0.8018 0.7974 1.6659 0.8121 0.8041 0.8043 1.6553 0.8271 1.6639 0.8000 0.8223 0.8151 1.6548 0.8093 1.6494 0.8256 0.8205 1.6545 0.8095 0.8230 1.6671 0.8018 0.7974 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6666 0.8043 0.1645 0.1443 0.8029 0.7332 0.7260 0.1540 0.7973 0.6481 0.6103 0.2055 0.1998 0.7272 0.6745 0.1464 0.8093 0.6679 0.5925 0.7940 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007362994 -533.916440495546 -1.43992 0.19306 -1.24686 0.91578 0.01143 0.92721 -0.37940 0.00158 -0.37783 1.59910 4.06459 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:-1.5605,2.1488,-1.1326;-.8434,2.2292,-.467;-2.3427,2.5041,-.7067;2.3921,1.1174,-1.4982;-1.0994,-.4012,1.6886;-1.4899,-.5574,.8168;-1.6294,-.5392,-1.1667;-2.3203,-.89,-1.7305;-.5873,.4132,1.5681;-1.6402,.4401,-1.2759;2.2316,.7455,-.629;1.8802,-.1769,-.7902;1.0922,-1.5737,-1.019;.1753,-1.3213,-1.204;1.0604,-1.9971,-.1351;.756,-2.3821,1.5715;.3217,-3.2148,1.7599;.0916,-1.6844,1.7613;.3786,1.9205,.7296;1.1352,1.4945,.224;.7698,2.5823,1.3026; 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 391.9750961052 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.842e-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 0.012 sec Total time needed 0.018 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:-1.5605,2.1488,-1.1326;-.8434,2.2292,-.467;-2.3427,2.5041,-.7067;2.3921,1.1174,-1.4982;-1.0994,-.4012,1.6886;-1.4899,-.5574,.8168;-1.6294,-.5392,-1.1667;-2.3203,-.89,-1.7305;-.5873,.4132,1.5681;-1.6402,.4401,-1.2759;2.2316,.7455,-.629;1.8802,-.1769,-.7902;1.0922,-1.5737,-1.019;.1753,-1.3213,-1.204;1.0604,-1.9971,-.1351;.756,-2.3821,1.5715;.3217,-3.2148,1.7599;.0916,-1.6844,1.7613;.3786,1.9205,.7296;1.1352,1.4945,.224;.7698,2.5823,1.3026; -533.96729942 391.97509611 -925.94239552 -1517.22667799 591.28428247 -1064.74655931 530.77925989 2.00600634 34.999991519478 34.999991519478 69.999983038957 -35.080793921134 -3.125994483384 -38.206788404518 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4920 -530.4780 -530.4280 -529.9527 -529.7644 -529.6458 -529.4771 -30.7697 -30.4646 -30.2250 -29.9186 -29.9000 -29.5118 -29.2155 -16.7372 -16.4802 -16.2272 -15.8485 -15.7110 -15.6015 -15.3481 -13.5425 -13.0807 -12.4037 -12.1060 -11.7748 -11.6899 -11.0239 -10.3927 -10.3597 -10.1657 -9.8644 -9.6476 -9.3952 -9.3437 2.5481 3.7343 3.9798 4.3781 4.4660 5.9034 6.5124 7.6930 7.7960 8.7795 9.0544 9.2890 9.6138 10.4321 21.8583 22.7519 22.8726 23.4207 23.9648 24.4552 24.7726 24.8764 25.5013 25.5695 26.1231 26.2821 26.5952 27.1221 27.5717 27.8172 28.2893 28.9575 29.2601 29.5737 30.1356 30.8848 31.3537 31.7147 32.0153 32.7454 32.8615 33.4125 33.5790 34.5019 34.9432 36.0712 36.7295 37.9562 38.7312 47.0179 47.5387 47.9499 48.0372 48.2134 48.3713 48.4813 48.5926 48.6282 48.7264 48.9069 48.9931 49.0758 49.1248 49.1992 49.3373 49.5050 49.6161 49.9620 50.8218 51.2624 52.3304 53.1715 53.3441 53.8858 54.3231 54.6825 55.2143 67.1880 68.1353 68.6618 69.5537 69.7188 69.8990 70.1946 73.5452 74.0330 74.5850 74.8972 75.4280 75.9898 77.6308 687.2780 688.8213 691.0905 693.7102 694.8858 695.2832 696.6364 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 -0.865209 0.457685 0.419904 0.419585 -0.883607 0.432908 -0.880248 0.426404 0.438709 0.457741 -0.880617 0.467169 -0.901774 0.435445 0.452437 -0.867627 0.412869 0.448943 -0.893456 0.472971 0.429770 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 8.8652 0.5423 0.5801 0.5804 8.8836 0.5671 8.8802 0.5736 0.5613 0.5423 8.8806 0.5328 8.9018 0.5646 0.5476 8.8676 0.5871 0.5511 8.8935 0.5270 0.5702 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 -0.8652 0.4577 0.4199 0.4196 -0.8836 0.4329 -0.8802 0.4264 0.4387 0.4577 -0.8806 0.4672 -0.9018 0.4354 0.4524 -0.8676 0.4129 0.4489 -0.8935 0.4730 0.4298 1.6659 0.8121 0.8041 0.8043 1.6548 0.8272 1.6643 0.8000 0.8223 0.8150 1.6548 0.8091 1.6493 0.8255 0.8206 1.6546 0.8097 0.8228 1.6671 0.8018 0.7975 1.6659 0.8121 0.8041 0.8043 1.6548 0.8272 1.6643 0.8000 0.8223 0.8150 1.6548 0.8091 1.6493 0.8255 0.8206 1.6546 0.8097 0.8228 1.6671 0.8018 0.7975 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6666 0.8044 0.1646 0.1443 0.8030 0.7324 0.7262 0.1539 0.7973 0.6480 0.6105 0.2054 0.1994 0.7276 0.6744 0.1465 0.8095 0.6677 0.5926 0.7940 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007362285 -533.916447380941 -1.44486 0.19376 -1.25111 0.91716 0.01195 0.92911 -0.38279 0.00090 -0.38188 1.60448 4.07826 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:-1.5621,2.1466,-1.1362;-.8451,2.2297,-.471;-2.344,2.5047,-.7121;2.4024,1.116,-1.4888;-1.0949,-.4025,1.6852;-1.4836,-.5569,.812;-1.6336,-.5399,-1.1615;-2.3302,-.8929,-1.7163;-.583,.4121,1.567;-1.6455,.4391,-1.2734;2.2341,.7449,-.621;1.8811,-.1764,-.7846;1.0923,-1.5723,-1.0214;.1746,-1.3214,-1.2056;1.0611,-1.9981,-.1386;.7553,-2.3868,1.568;.3162,-3.2175,1.7547;.0942,-1.6857,1.7588;.3786,1.9261,.7276;1.1363,1.4986,.2254;.7673,2.5902,1.2995; 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 391.9449229363 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.842e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5621,2.1466,-1.1362;-.8451,2.2297,-.471;-2.344,2.5047,-.7121;2.4024,1.116,-1.4888;-1.0949,-.4025,1.6852;-1.4836,-.5569,.812;-1.6336,-.5399,-1.1615;-2.3302,-.8929,-1.7163;-.583,.4121,1.567;-1.6455,.4391,-1.2734;2.2341,.7449,-.621;1.8811,-.1764,-.7846;1.0923,-1.5723,-1.0214;.1746,-1.3214,-1.2056;1.0611,-1.9981,-.1386;.7553,-2.3868,1.568;.3162,-3.2175,1.7547;.0942,-1.6857,1.7588;.3786,1.9261,.7276;1.1363,1.4986,.2254;.7673,2.5902,1.2995; -533.96732383 391.94492294 -925.91224677 -1517.16753984 591.25529307 -1064.74687019 530.77954636 2.00600584 34.999995390312 34.999995390312 69.999990780624 -35.080860110300 -3.126013981767 -38.206874092067 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4861 -530.4787 -530.4314 -529.9520 -529.7583 -529.6424 -529.4830 -30.7712 -30.4654 -30.2281 -29.9136 -29.8997 -29.5070 -29.2162 -16.7385 -16.4864 -16.2310 -15.8509 -15.7051 -15.5959 -15.3442 -13.5405 -13.0813 -12.4040 -12.1063 -11.7758 -11.6865 -11.0234 -10.3934 -10.3569 -10.1688 -9.8641 -9.6436 -9.3895 -9.3470 2.5506 3.7349 3.9776 4.3800 4.4692 5.9112 6.5052 7.6972 7.8046 8.7785 9.0629 9.2864 9.6099 10.4323 21.8600 22.7515 22.8770 23.4195 23.9659 24.4512 24.7669 24.8790 25.4992 25.5714 26.1237 26.2960 26.5866 27.1257 27.5716 27.8096 28.2827 28.9563 29.2776 29.5639 30.1502 30.8887 31.3616 31.7172 32.0110 32.7396 32.8686 33.4093 33.5880 34.5039 34.9419 36.0729 36.7285 37.9726 38.7159 47.0248 47.5366 47.9512 48.0405 48.2125 48.3735 48.4815 48.5910 48.6282 48.7274 48.9075 48.9943 49.0756 49.1275 49.1943 49.3355 49.5095 49.6215 49.9629 50.8232 51.2680 52.3270 53.1744 53.3652 53.8784 54.3306 54.6797 55.2090 67.2199 68.1342 68.6453 69.5497 69.7230 69.9103 70.1855 73.5299 74.0528 74.5966 74.9044 75.4090 75.9809 77.6443 687.2787 688.8141 691.1164 693.6995 694.8963 695.2845 696.6283 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 -0.865054 0.457730 0.419936 0.419674 -0.883998 0.433114 -0.880211 0.426491 0.438421 0.457976 -0.880668 0.467110 -0.901488 0.435438 0.452430 -0.867732 0.412775 0.448971 -0.893540 0.472977 0.429648 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 8.8651 0.5423 0.5801 0.5803 8.8840 0.5669 8.8802 0.5735 0.5616 0.5420 8.8807 0.5329 8.9015 0.5646 0.5476 8.8677 0.5872 0.5510 8.8935 0.5270 0.5704 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8651 0.4577 0.4199 0.4197 -0.8840 0.4331 -0.8802 0.4265 0.4384 0.4580 -0.8807 0.4671 -0.9015 0.4354 0.4524 -0.8677 0.4128 0.4490 -0.8935 0.4730 0.4296 1.6662 0.8121 0.8041 0.8042 1.6545 0.8274 1.6647 0.8000 0.8225 0.8147 1.6547 0.8092 1.6496 0.8253 0.8206 1.6545 0.8097 0.8227 1.6667 0.8017 0.7976 1.6662 0.8121 0.8041 0.8042 1.6545 0.8274 1.6647 0.8000 0.8225 0.8147 1.6547 0.8092 1.6496 0.8253 0.8206 1.6545 0.8097 0.8227 1.6667 0.8017 0.7976 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6667 0.8043 0.1648 0.1442 0.8029 0.7311 0.7268 0.1541 0.7972 0.6475 0.6107 0.2052 0.1993 0.7281 0.6745 0.1465 0.8096 0.6675 0.5928 0.7941 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007360922 -533.916456048014 -1.44608 0.19257 -1.25351 0.92318 0.01222 0.93539 -0.37835 -0.00376 -0.38211 1.61005 4.09242 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:-1.5639,2.1464,-1.1381;-.8458,2.229,-.4738;-2.3449,2.5058,-.7135;2.4092,1.1149,-1.4836;-1.0922,-.4021,1.686;-1.4815,-.5563,.8129;-1.6361,-.5404,-1.1587;-2.3358,-.8928,-1.7098;-.5814,.4132,1.5679;-1.6459,.4385,-1.2729;2.2361,.7441,-.6167;1.8821,-.1764,-.7823;1.0934,-1.5724,-1.0221;.1763,-1.3208,-1.2072;1.0609,-1.9982,-.1393;.7547,-2.3893,1.5652;.3157,-3.2201,1.7511;.0935,-1.6885,1.756;.3769,1.9287,.7253;1.1354,1.4995,.2257;.7652,2.5948,1.2952; 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 391.8863725383 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.842e-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:-1.5639,2.1464,-1.1381;-.8458,2.229,-.4738;-2.3449,2.5058,-.7135;2.4092,1.1149,-1.4836;-1.0922,-.4021,1.686;-1.4815,-.5563,.8129;-1.6361,-.5404,-1.1587;-2.3358,-.8928,-1.7098;-.5814,.4132,1.5679;-1.6459,.4385,-1.2729;2.2361,.7441,-.6167;1.8821,-.1764,-.7823;1.0934,-1.5724,-1.0221;.1763,-1.3208,-1.2072;1.0609,-1.9982,-.1393;.7547,-2.3893,1.5652;.3157,-3.2201,1.7511;.0935,-1.6885,1.756;.3769,1.9287,.7253;1.1354,1.4995,.2257;.7652,2.5948,1.2952; -533.96731245 391.88637254 -925.85368499 -1517.04837452 591.19468953 -1064.74750481 530.78019235 2.00600460 34.999996080894 34.999996080894 69.999992161787 -35.080933517106 -3.126003645592 -38.206937162698 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 -530.4892 -530.4784 -530.4288 -529.9539 -529.7579 -529.6427 -529.4844 -30.7708 -30.4666 -30.2267 -29.9145 -29.9020 -29.5088 -29.2186 -16.7390 -16.4863 -16.2303 -15.8514 -15.7087 -15.5952 -15.3439 -13.5422 -13.0809 -12.4030 -12.1080 -11.7757 -11.6883 -11.0255 -10.3934 -10.3588 -10.1656 -9.8654 -9.6429 -9.3920 -9.3493 2.5503 3.7340 3.9773 4.3807 4.4689 5.9112 6.4999 7.6996 7.8069 8.7785 9.0652 9.2825 9.6112 10.4301 21.8631 22.7532 22.8758 23.4179 23.9654 24.4491 24.7707 24.8810 25.5020 25.5734 26.1246 26.3007 26.5859 27.1277 27.5726 27.8034 28.2815 28.9504 29.2789 29.5598 30.1550 30.8866 31.3655 31.7215 32.0140 32.7416 32.8667 33.4058 33.5902 34.5014 34.9391 36.0699 36.7246 37.9764 38.7116 47.0232 47.5356 47.9545 48.0384 48.2144 48.3720 48.4832 48.5917 48.6267 48.7240 48.9055 48.9927 49.0767 49.1281 49.1923 49.3331 49.5093 49.6196 49.9597 50.8211 51.2690 52.3303 53.1731 53.3725 53.8733 54.3339 54.6716 55.2027 67.2244 68.1378 68.6468 69.5581 69.7241 69.9113 70.1846 73.5505 74.0545 74.5967 74.9092 75.4066 75.9753 77.6294 687.2782 688.8095 691.1292 693.6945 694.9012 695.2875 696.6264 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 -0.865177 0.457765 0.419925 0.419677 -0.884027 0.433159 -0.880237 0.426510 0.438380 0.457956 -0.880638 0.466999 -0.901301 0.435253 0.452493 -0.867690 0.412809 0.449008 -0.893464 0.472928 0.429671 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 8.8652 0.5422 0.5801 0.5803 8.8840 0.5668 8.8802 0.5735 0.5616 0.5420 8.8806 0.5330 8.9013 0.5647 0.5475 8.8677 0.5872 0.5510 8.8935 0.5271 0.5703 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8652 0.4578 0.4199 0.4197 -0.8840 0.4332 -0.8802 0.4265 0.4384 0.4580 -0.8806 0.4670 -0.9013 0.4353 0.4525 -0.8677 0.4128 0.4490 -0.8935 0.4729 0.4297 1.6660 0.8120 0.8041 0.8042 1.6545 0.8274 1.6647 0.8000 0.8225 0.8148 1.6547 0.8093 1.6497 0.8254 0.8205 1.6546 0.8097 0.8227 1.6668 0.8018 0.7976 1.6660 0.8120 0.8041 0.8042 1.6545 0.8274 1.6647 0.8000 0.8225 0.8148 1.6547 0.8093 1.6497 0.8254 0.8205 1.6546 0.8097 0.8227 1.6668 0.8018 0.7976 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6666 0.8043 0.1648 0.1443 0.8029 0.7307 0.7270 0.1542 0.7972 0.6476 0.6109 0.2051 0.1992 0.7286 0.6742 0.1467 0.8095 0.6674 0.5930 0.7941 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007358820 -533.916459096377 -1.44406 0.19284 -1.25122 0.92590 0.01128 0.93719 -0.37927 -0.00260 -0.38187 1.60925 4.09039 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:-1.5639,2.1464,-1.1381;-.8458,2.229,-.4738;-2.3449,2.5058,-.7135;2.4092,1.1149,-1.4836;-1.0922,-.4021,1.686;-1.4815,-.5563,.8129;-1.6361,-.5404,-1.1587;-2.3358,-.8928,-1.7098;-.5814,.4132,1.5679;-1.6459,.4385,-1.2729;2.2361,.7441,-.6167;1.8821,-.1764,-.7823;1.0934,-1.5724,-1.0221;.1763,-1.3208,-1.2072;1.0609,-1.9982,-.1393;.7547,-2.3893,1.5652;.3157,-3.2201,1.7511;.0935,-1.6885,1.756;.3769,1.9287,.7253;1.1354,1.4995,.2257;.7652,2.5948,1.2952; 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 391.8863725383 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.842e-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:-1.5639,2.1464,-1.1381;-.8458,2.229,-.4738;-2.3449,2.5058,-.7135;2.4092,1.1149,-1.4836;-1.0922,-.4021,1.686;-1.4815,-.5563,.8129;-1.6361,-.5404,-1.1587;-2.3358,-.8928,-1.7098;-.5814,.4132,1.5679;-1.6459,.4385,-1.2729;2.2361,.7441,-.6167;1.8821,-.1764,-.7823;1.0934,-1.5724,-1.0221;.1763,-1.3208,-1.2072;1.0609,-1.9982,-.1393;.7547,-2.3893,1.5652;.3157,-3.2201,1.7511;.0935,-1.6885,1.756;.3769,1.9287,.7253;1.1354,1.4995,.2257;.7652,2.5948,1.2952; 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