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:1.1489,1.2417,-1.4069;1.5006,1.1561,-.4964;.7305,.3813,-1.5874;1.5012,1.9624,1.4996;-.0955,-.7011,1.9001;-.8565,-.4067,1.3345;-1.9884,.0256,.157;-1.7503,.9581,-.038;-.4395,-.7859,2.795;-1.5728,-.4676,-.5723;1.8705,1.1027,1.2718;1.1868,.4632,1.5653;-.2529,-1.2227,-1.6871;.1257,-1.8643,-1.0451;-.4142,-1.7181,-2.4956;.6761,-2.8168,.3221;.0142,-3.5105,.405;.4233,-2.155,.9979;-1.0899,2.535,-.5453;-1.6113,2.7877,-1.3152;-.2684,2.1403,-.9186; 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 393.8139721407 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.356e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.1489,1.2417,-1.4069;1.5006,1.1561,-.4964;.7305,.3813,-1.5874;1.5012,1.9624,1.4996;-.0955,-.7011,1.9001;-.8565,-.4067,1.3345;-1.9884,.0256,.157;-1.7503,.9581,-.038;-.4395,-.7859,2.795;-1.5728,-.4676,-.5723;1.8705,1.1027,1.2718;1.1868,.4632,1.5653;-.2529,-1.2227,-1.6871;.1257,-1.8643,-1.0451;-.4142,-1.7181,-2.4956;.6761,-2.8168,.3221;.0142,-3.5105,.405;.4233,-2.155,.9979;-1.0899,2.535,-.5453;-1.6113,2.7877,-1.3152;-.2684,2.1403,-.9186; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1537 GEPOL Volume 817.6337 GEPOL Surface-area 659.8928 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01063037 393.81397214 -927.82460251 -1520.62385210 592.79924959 -0.06208957 -1064.67028232 530.65965194 2.00631474 34.999975103110 34.999975103110 69.999950206220 -35.077173252688 -3.126981603405 -38.204154856093 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 -530.3654 -530.2432 -530.1406 -530.0373 -529.9869 -529.8807 -529.7965 -30.5648 -30.2243 -30.1576 -29.9963 -29.8702 -29.5745 -29.4296 -16.3603 -16.0679 -15.8641 -15.8398 -15.7632 -15.6173 -15.5576 -13.2110 -12.9165 -12.4690 -12.2615 -12.1482 -11.9891 -11.5078 -10.1982 -10.1683 -10.0025 -9.9470 -9.8849 -9.8592 -9.7051 2.9505 4.2446 4.4784 5.1060 5.2564 6.5155 6.6858 7.9015 8.2188 8.7960 9.1464 9.3710 9.5299 9.6923 22.4721 22.6572 23.0543 23.5588 24.0508 24.3117 24.8033 25.0479 25.2204 25.7333 26.2397 26.5884 26.8885 27.0040 27.5010 27.8050 28.4637 28.7131 29.3685 29.9154 30.7552 31.1957 31.4196 31.8239 32.3006 32.4305 32.9289 32.9914 33.6710 34.3612 35.0498 36.3342 37.1699 38.3957 39.5044 46.5416 47.4841 48.1062 48.1969 48.3698 48.4151 48.4358 48.4970 48.5367 48.6626 48.7011 48.7803 48.8629 48.9428 49.1002 49.2488 49.3008 49.3770 49.5218 50.0489 51.2635 52.2140 53.0769 53.3471 53.6410 54.3249 55.0651 55.7620 67.8721 68.5939 68.7768 69.3400 69.5520 69.9961 70.6166 73.3342 74.2506 74.3734 74.6260 74.7601 74.9444 75.0431 686.9396 689.1339 691.5832 694.1226 694.5007 695.5083 696.5802 -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 -0.944153 0.448798 0.449700 0.456501 -0.898092 0.468556 -0.939714 0.450777 0.471522 0.449788 -0.914009 0.461746 -0.898834 0.463750 0.467609 -0.908664 0.460571 0.463324 -0.917566 0.456726 0.451662 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 8.9442 0.5512 0.5503 0.5435 8.8981 0.5314 8.9397 0.5492 0.5285 0.5502 8.9140 0.5383 8.8988 0.5362 0.5324 8.9087 0.5394 0.5367 8.9176 0.5433 0.5483 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 -0.9442 0.4488 0.4497 0.4565 -0.8981 0.4686 -0.9397 0.4508 0.4715 0.4498 -0.9140 0.4617 -0.8988 0.4638 0.4676 -0.9087 0.4606 0.4633 -0.9176 0.4567 0.4517 1.5954 0.8241 0.8203 0.7763 1.6913 0.8068 1.6060 0.8251 0.7632 0.8182 1.6251 0.8106 1.6772 0.8093 0.7667 1.6352 0.7726 0.8069 1.6182 0.7760 0.8257 1.5954 0.8241 0.8203 0.7763 1.6913 0.8068 1.6060 0.8251 0.7632 0.8182 1.6251 0.8106 1.6772 0.8093 0.7667 1.6352 0.7726 0.8069 1.6182 0.7760 0.8257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6799 0.7027 0.1674 0.1465 0.1153 0.7760 0.6192 0.7608 0.1367 0.1334 0.1837 0.6727 0.7020 0.1536 0.1153 0.6724 0.6479 0.7644 0.1597 0.7736 0.6737 0.7771 0.6554 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007582327 -533.958266171313 -1.63819 -0.01723 -1.65542 -1.15520 -0.28532 -1.44053 0.08729 0.15562 0.24291 2.20783 5.61187 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:1.1487,1.2403,-1.4088;1.5001,1.1525,-.4986;.7315,.3797,-1.5907;1.5084,1.9653,1.5111;-.0943,-.7017,1.8981;-.8549,-.4076,1.3326;-1.9894,.0265,.1573;-1.7556,.9595,-.039;-.4381,-.7854,2.7931;-1.5727,-.4656,-.5728;1.8673,1.1054,1.2698;1.1823,.4697,1.5653;-.2503,-1.2238,-1.6878;.1256,-1.867,-1.0455;-.4168,-1.7197,-2.495;.6766,-2.8192,.322;.0106,-3.5088,.4041;.4267,-2.1557,.9975;-1.0903,2.5376,-.5439;-1.611,2.7791,-1.3162;-.2659,2.1445,-.9123; 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 393.7528253893 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.356e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.1487,1.2403,-1.4088;1.5001,1.1525,-.4986;.7315,.3797,-1.5907;1.5084,1.9653,1.5111;-.0943,-.7017,1.8981;-.8549,-.4076,1.3326;-1.9894,.0265,.1573;-1.7556,.9595,-.039;-.4381,-.7854,2.7931;-1.5727,-.4656,-.5728;1.8673,1.1054,1.2698;1.1823,.4697,1.5653;-.2503,-1.2238,-1.6878;.1256,-1.867,-1.0455;-.4168,-1.7197,-2.495;.6766,-2.8192,.322;.0106,-3.5088,.4041;.4267,-2.1557,.9975;-1.0903,2.5376,-.5439;-1.611,2.7791,-1.3162;-.2659,2.1445,-.9123; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1534 GEPOL Volume 817.5415 GEPOL Surface-area 659.9597 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01057484 393.75282539 -927.76340023 -1520.50461705 592.74121682 -0.06210633 -1064.67558075 530.66500590 2.00630448 34.999978903075 34.999978903075 69.999957806150 -35.077881066567 -3.126972805058 -38.204853871625 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 -530.3654 -530.2416 -530.1412 -530.0293 -529.9874 -529.8859 -529.7919 -30.5659 -30.2248 -30.1608 -30.0011 -29.8716 -29.5772 -29.4340 -16.3599 -16.0655 -15.8637 -15.8412 -15.7675 -15.6162 -15.5588 -13.2068 -12.9213 -12.4695 -12.2678 -12.1457 -11.9922 -11.5085 -10.1977 -10.1684 -10.0033 -9.9499 -9.8837 -9.8665 -9.6997 2.9517 4.2499 4.4785 5.1069 5.2579 6.5184 6.6819 7.9047 8.2124 8.7919 9.1406 9.3680 9.5374 9.6844 22.4657 22.6574 23.0573 23.5641 24.0312 24.3188 24.8120 25.0635 25.2157 25.7305 26.2404 26.5993 26.8858 27.0096 27.5073 27.8156 28.4674 28.7266 29.3689 29.9105 30.7485 31.2008 31.4163 31.8081 32.2919 32.4311 32.9149 32.9904 33.6761 34.3812 35.0270 36.3125 37.1628 38.4105 39.5031 46.5287 47.4865 48.1041 48.1940 48.3653 48.4139 48.4340 48.4990 48.5308 48.6612 48.6965 48.7740 48.8649 48.9433 49.0981 49.2418 49.3008 49.3725 49.5203 50.0535 51.2541 52.2178 53.0865 53.3483 53.6472 54.3229 55.0762 55.7574 67.8717 68.5848 68.7849 69.3315 69.5364 69.9812 70.6579 73.3222 74.2650 74.3636 74.6211 74.7643 74.9370 75.0425 686.9375 689.1404 691.5624 694.1262 694.4937 695.5014 696.5677 -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 -0.944454 0.448983 0.449614 0.456522 -0.898005 0.468559 -0.939343 0.450724 0.471537 0.449709 -0.914080 0.461771 -0.898794 0.463639 0.467550 -0.908596 0.460564 0.463324 -0.917397 0.456734 0.451438 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 8.9445 0.5510 0.5504 0.5435 8.8980 0.5314 8.9393 0.5493 0.5285 0.5503 8.9141 0.5382 8.8988 0.5364 0.5325 8.9086 0.5394 0.5367 8.9174 0.5433 0.5486 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 -0.9445 0.4490 0.4496 0.4565 -0.8980 0.4686 -0.9393 0.4507 0.4715 0.4497 -0.9141 0.4618 -0.8988 0.4636 0.4675 -0.9086 0.4606 0.4633 -0.9174 0.4567 0.4514 1.5951 0.8238 0.8204 0.7762 1.6914 0.8068 1.6063 0.8251 0.7631 0.8181 1.6247 0.8106 1.6771 0.8095 0.7668 1.6354 0.7726 0.8069 1.6184 0.7759 0.8261 1.5951 0.8238 0.8204 0.7762 1.6914 0.8068 1.6063 0.8251 0.7631 0.8181 1.6247 0.8106 1.6771 0.8095 0.7668 1.6354 0.7726 0.8069 1.6184 0.7759 0.8261 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6800 0.7029 0.1670 0.1461 0.1153 0.7762 0.6195 0.7608 0.1367 0.1334 0.1835 0.6732 0.7023 0.1532 0.1150 0.6723 0.6480 0.7645 0.1597 0.7736 0.6738 0.7771 0.6562 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007578925 -533.958267764545 -1.63683 -0.01841 -1.65524 -1.15691 -0.28531 -1.44222 0.09997 0.15765 0.25761 2.21047 5.61858 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:1.1487,1.2403,-1.4088;1.5001,1.1525,-.4986;.7315,.3797,-1.5907;1.5084,1.9653,1.5111;-.0943,-.7017,1.8981;-.8549,-.4076,1.3326;-1.9894,.0265,.1573;-1.7556,.9595,-.039;-.4381,-.7854,2.7931;-1.5727,-.4656,-.5728;1.8673,1.1054,1.2698;1.1823,.4697,1.5653;-.2503,-1.2238,-1.6878;.1256,-1.867,-1.0455;-.4168,-1.7197,-2.495;.6766,-2.8192,.322;.0106,-3.5088,.4041;.4267,-2.1557,.9975;-1.0903,2.5376,-.5439;-1.611,2.7791,-1.3162;-.2659,2.1445,-.9123; 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 393.7528253893 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.356e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.1487,1.2403,-1.4088;1.5001,1.1525,-.4986;.7315,.3797,-1.5907;1.5084,1.9653,1.5111;-.0943,-.7017,1.8981;-.8549,-.4076,1.3326;-1.9894,.0265,.1573;-1.7556,.9595,-.039;-.4381,-.7854,2.7931;-1.5727,-.4656,-.5728;1.8673,1.1054,1.2698;1.1823,.4697,1.5653;-.2503,-1.2238,-1.6878;.1256,-1.867,-1.0455;-.4168,-1.7197,-2.495;.6766,-2.8192,.322;.0106,-3.5088,.4041;.4267,-2.1557,.9975;-1.0903,2.5376,-.5439;-1.611,2.7791,-1.3162;-.2659,2.1445,-.9123; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1534 GEPOL Volume 817.5415 GEPOL Surface-area 659.9597 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01055858 393.75282539 -927.76338397 -1520.50366716 592.74028319 -0.06210626 -1064.67443982 530.66388124 2.00630659 34.999978900133 34.999978900133 69.999957800266 -35.077849529876 -3.126971570544 -38.204821100421 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 -530.3645 -530.2429 -530.1416 -530.0240 -529.9819 -529.8857 -529.7918 -30.5656 -30.2245 -30.1597 -29.9993 -29.8713 -29.5764 -29.4332 -16.3598 -16.0654 -15.8622 -15.8410 -15.7661 -15.6156 -15.5583 -13.2067 -12.9207 -12.4691 -12.2668 -12.1451 -11.9915 -11.5082 -10.1977 -10.1683 -10.0033 -9.9482 -9.8826 -9.8659 -9.6990 2.9520 4.2505 4.4789 5.1078 5.2580 6.5188 6.6824 7.9051 8.2126 8.7925 9.1407 9.3683 9.5381 9.6850 22.4658 22.6579 23.0578 23.5644 24.0318 24.3191 24.8122 25.0640 25.2160 25.7306 26.2416 26.6003 26.8858 27.0101 27.5077 27.8161 28.4682 28.7271 29.3693 29.9104 30.7494 31.2013 31.4172 31.8086 32.2924 32.4315 32.9156 32.9907 33.6768 34.3823 35.0271 36.3130 37.1632 38.4110 39.5033 46.5291 47.4875 48.1044 48.1946 48.3660 48.4148 48.4344 48.4989 48.5310 48.6613 48.6971 48.7745 48.8660 48.9438 49.0988 49.2426 49.3010 49.3736 49.5208 50.0537 51.2550 52.2183 53.0867 53.3484 53.6475 54.3232 55.0767 55.7579 67.8720 68.5860 68.7857 69.3317 69.5368 69.9813 70.6584 73.3221 74.2663 74.3640 74.6217 74.7648 74.9372 75.0431 686.9379 689.1432 691.5640 694.1265 694.4960 695.5021 696.5688 -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 -0.944448 0.448962 0.449616 0.456502 -0.897988 0.468557 -0.939343 0.450720 0.471532 0.449690 -0.914014 0.461732 -0.898814 0.463641 0.467553 -0.908596 0.460562 0.463331 -0.917312 0.456713 0.451404 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 8.9444 0.5510 0.5504 0.5435 8.8980 0.5314 8.9393 0.5493 0.5285 0.5503 8.9140 0.5383 8.8988 0.5364 0.5324 8.9086 0.5394 0.5367 8.9173 0.5433 0.5486 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 -0.9444 0.4490 0.4496 0.4565 -0.8980 0.4686 -0.9393 0.4507 0.4715 0.4497 -0.9140 0.4617 -0.8988 0.4636 0.4676 -0.9086 0.4606 0.4633 -0.9173 0.4567 0.4514 1.5951 0.8238 0.8204 0.7763 1.6914 0.8068 1.6063 0.8251 0.7631 0.8182 1.6248 0.8106 1.6771 0.8095 0.7668 1.6354 0.7726 0.8069 1.6185 0.7760 0.8261 1.5951 0.8238 0.8204 0.7763 1.6914 0.8068 1.6063 0.8251 0.7631 0.8182 1.6248 0.8106 1.6771 0.8095 0.7668 1.6354 0.7726 0.8069 1.6185 0.7760 0.8261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6800 0.7029 0.1669 0.1461 0.1153 0.7762 0.6195 0.7608 0.1367 0.1334 0.1835 0.6731 0.7023 0.1532 0.1150 0.6724 0.6480 0.7645 0.1598 0.7736 0.6738 0.7771 0.6563 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007578925 -533.958251499998 -1.63683 -0.01847 -1.65531 -1.15691 -0.28509 -1.44200 0.09997 0.15768 0.25765 2.21038 5.61835