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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8658,-1.9804,.7964;-.488,-1.1973,1.2512;-.1658,-2.6389,.8497;.1586,1.9912,-2.1494;-.5308,-1.3854,-.8667;-.0474,1.0306,1.4431;-.7891,2.3571,.7286;-1.7099,2.2758,.9931;2.409,-.9445,.1806;1.7925,-.5062,.7904;-.7803,2.1193,-.2301;1.8926,-1.0355,-.63;-.2537,-1.0311,-1.7395;-.7797,-1.515,-2.3849;-.6923,1.6403,-1.8728;-.5563,.666,-1.8372;.3761,.2101,1.8041;.4454,.3411,2.7568; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.1297764869 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 3.222e-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 0.009 sec Total time needed 0.014 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8658,-1.9804,.7964;-.488,-1.1973,1.2512;-.1658,-2.6389,.8497;.1586,1.9912,-2.1494;-.5308,-1.3854,-.8667;-.0474,1.0306,1.4431;-.7891,2.3571,.7286;-1.7099,2.2758,.9931;2.409,-.9445,.1806;1.7925,-.5062,.7904;-.7803,2.1193,-.2301;1.8926,-1.0355,-.63;-.2537,-1.0311,-1.7395;-.7797,-1.515,-2.3849;-.6923,1.6403,-1.8728;-.5563,.666,-1.8372;.3761,.2101,1.8041;.4454,.3411,2.7568; 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 1338 GEPOL Volume 713.5046 GEPOL Surface-area 596.9115 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71154102 291.12977649 -748.84131750 -1210.49078919 461.64947168 -0.05706025 -912.58077418 454.86923316 2.00624863 30.000011177978 30.000011177978 60.000022355956 -30.070040266798 -2.675841861139 -32.745882127937 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2474 -530.2078 -530.0837 -530.0568 -530.0517 -529.5895 -30.4930 -30.2162 -30.1472 -29.7333 -29.6659 -29.5220 -16.1224 -15.9455 -15.9229 -15.8396 -15.8224 -15.4063 -13.1989 -13.0561 -12.2418 -12.1114 -11.8218 -11.3785 -10.1627 -10.1277 -10.0085 -9.9665 -9.9334 -9.6428 2.9692 4.3401 4.4644 5.3506 5.4811 5.8953 7.6447 8.0088 8.4929 8.9756 9.6548 9.9310 22.3495 22.9521 23.1757 23.9416 24.0637 24.7739 25.1293 25.5404 25.6184 26.2241 26.5821 26.9077 27.6153 27.6522 27.9629 28.1601 28.9895 30.0612 30.3010 31.4440 31.9623 32.4862 32.6189 32.7616 33.5186 33.8726 34.0964 36.1936 36.8814 37.9122 47.0714 47.5552 47.7168 48.1580 48.3119 48.5054 48.5426 48.5871 48.6878 48.6975 48.7786 48.8547 48.9791 49.2769 49.3946 49.4509 50.0159 50.2429 51.4511 52.0437 53.5921 53.9706 54.2336 55.6035 67.7780 68.0366 68.7117 68.9565 69.2713 69.8427 73.5357 74.0312 74.5036 75.1013 75.4805 76.2655 687.8868 688.2043 691.6232 694.6444 694.9102 695.8883 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914096 0.463924 0.455265 0.459274 0.458640 0.471030 -0.916247 0.459927 -0.949840 0.444530 0.463170 0.434357 -0.905647 0.464515 -0.915662 0.463246 -0.904090 0.467704 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9141 0.5361 0.5447 0.5407 0.5414 0.5290 8.9162 0.5401 8.9498 0.5555 0.5368 0.5656 8.9056 0.5355 8.9157 0.5368 8.9041 0.5323 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9141 0.4639 0.4553 0.4593 0.4586 0.4710 -0.9162 0.4599 -0.9498 0.4445 0.4632 0.4344 -0.9056 0.4645 -0.9157 0.4632 -0.9041 0.4677 1.6282 0.8089 0.7789 0.7725 0.8159 0.8046 1.6291 0.7726 1.5211 0.8251 0.8122 0.8120 1.6489 0.7688 1.6282 0.8118 1.6783 0.7662 1.6282 0.8089 0.7789 0.7725 0.8159 0.8046 1.6291 0.7726 1.5211 0.8251 0.8122 0.8120 1.6489 0.7688 1.6282 0.8118 1.6783 0.7662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6658 0.7755 0.1552 0.1415 0.7744 0.6579 0.1770 0.6252 0.7734 0.6473 0.7176 0.7763 0.1076 0.1656 0.7684 0.1537 0.6577 0.7639 0 1 0 2 0 4 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 15 14 15 16 17 -0.005664016 -457.673159947789 -0.94697 -0.24700 -1.19397 -0.29739 0.11529 -0.18210 0.15920 0.02771 0.18691 1.22215 3.10646 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8646,-1.9727,.7847;-.4814,-1.1979,1.2506;-.1764,-2.643,.8495;.1542,1.9915,-2.1583;-.5332,-1.3829,-.8672;-.0432,1.0332,1.4458;-.79,2.355,.7321;-1.7129,2.278,.9929;2.4134,-.929,.1724;1.7927,-.5066,.7883;-.7793,2.117,-.226;1.8867,-1.0522,-.6237;-.2524,-1.0321,-1.7394;-.7747,-1.5176,-2.3855;-.6918,1.6375,-1.8671;-.5526,.6638,-1.8344;.3802,.214,1.8083;.4403,.3415,2.7602; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.3014154584 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 3.212e-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 0.020 sec Total time needed 0.024 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8646,-1.9727,.7847;-.4814,-1.1979,1.2506;-.1764,-2.643,.8495;.1542,1.9915,-2.1583;-.5332,-1.3829,-.8672;-.0432,1.0332,1.4458;-.79,2.355,.7321;-1.7129,2.278,.9929;2.4134,-.929,.1724;1.7927,-.5066,.7883;-.7793,2.117,-.226;1.8867,-1.0522,-.6237;-.2524,-1.0321,-1.7394;-.7747,-1.5176,-2.3855;-.6918,1.6375,-1.8671;-.5526,.6638,-1.8344;.3802,.214,1.8083;.4403,.3415,2.7602; 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 1336 GEPOL Volume 712.9388 GEPOL Surface-area 596.1431 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71167056 291.30141546 -749.01308602 -1210.84740131 461.83431529 -0.05699797 -912.59069475 454.87902419 2.00622725 30.000011058871 30.000011058871 60.000022117742 -30.071612487335 -2.676057162425 -32.747669649760 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2319 -530.1880 -530.0768 -530.0632 -530.0532 -529.5864 -30.4956 -30.2185 -30.1467 -29.7373 -29.6615 -29.5397 -16.1352 -15.9591 -15.9134 -15.8369 -15.8207 -15.4229 -13.2023 -13.0600 -12.2330 -12.1204 -11.8171 -11.3761 -10.1644 -10.1253 -10.0062 -9.9628 -9.9307 -9.6486 2.9808 4.3463 4.4655 5.3559 5.4756 5.9249 7.6575 8.0319 8.5032 9.0009 9.6864 9.9484 22.3544 22.9430 23.1890 23.9667 24.0730 24.7649 25.1394 25.5345 25.6170 26.2362 26.6003 26.8791 27.6209 27.6567 27.9524 28.1674 29.0092 30.0754 30.2871 31.4703 31.9920 32.4962 32.6281 32.7639 33.5309 33.8718 34.0820 36.1871 36.8418 37.9381 47.0631 47.5496 47.7211 48.1619 48.3088 48.5052 48.5381 48.5860 48.6858 48.6957 48.7767 48.8628 48.9862 49.2628 49.3944 49.4227 50.0232 50.2778 51.5049 52.0894 53.5802 53.9970 54.2198 55.6214 67.8450 68.0381 68.7237 68.9564 69.4015 69.9241 73.6480 73.9815 74.6014 75.1058 75.5379 76.3290 687.9060 688.2262 691.6812 694.6985 694.9328 695.8949 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913370 0.464017 0.455860 0.459231 0.459561 0.471024 -0.916383 0.459864 -0.949893 0.444365 0.463375 0.434163 -0.906535 0.464186 -0.916004 0.463363 -0.904310 0.467487 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9134 0.5360 0.5441 0.5408 0.5404 0.5290 8.9164 0.5401 8.9499 0.5556 0.5366 0.5658 8.9065 0.5358 8.9160 0.5366 8.9043 0.5325 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9134 0.4640 0.4559 0.4592 0.4596 0.4710 -0.9164 0.4599 -0.9499 0.4444 0.4634 0.4342 -0.9065 0.4642 -0.9160 0.4634 -0.9043 0.4675 1.6297 0.8086 0.7782 0.7726 0.8150 0.8047 1.6289 0.7727 1.5208 0.8253 0.8120 0.8125 1.6481 0.7691 1.6277 0.8117 1.6775 0.7663 1.6297 0.8086 0.7782 0.7726 0.8150 0.8047 1.6289 0.7727 1.5208 0.8253 0.8120 0.8125 1.6481 0.7691 1.6277 0.8117 1.6775 0.7663 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6658 0.7753 0.1566 0.1411 0.7744 0.6557 0.1770 0.6253 0.7735 0.6472 0.7182 0.7761 0.1071 0.1656 0.7687 0.1542 0.6571 0.7641 0 1 0 2 0 4 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 15 14 15 16 17 -0.005665217 -457.673266211567 -0.97315 -0.25149 -1.22464 -0.35014 0.10812 -0.24202 0.17488 0.03134 0.20622 1.26524 3.21599 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8663,-1.9636,.7724;-.4784,-1.1927,1.2418;-.1882,-2.6435,.8489;.1481,1.99,-2.1676;-.5316,-1.3849,-.8658;-.0441,1.0333,1.4531;-.7899,2.3527,.7366;-1.7149,2.2809,.993;2.4126,-.9278,.1681;1.7987,-.4907,.779;-.7771,2.1144,-.2212;1.8833,-1.0651,-.6215;-.2502,-1.0338,-1.7382;-.7675,-1.5217,-2.3858;-.6921,1.6333,-1.8609;-.5497,.66,-1.8297;.3866,.2178,1.8142;.4358,.3386,2.7668; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.4836397111 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 3.207e-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 0.007 sec Total time needed 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8663,-1.9636,.7724;-.4784,-1.1927,1.2418;-.1882,-2.6435,.8489;.1481,1.99,-2.1676;-.5316,-1.3849,-.8658;-.0441,1.0333,1.4531;-.7899,2.3527,.7366;-1.7149,2.2809,.993;2.4126,-.9278,.1681;1.7987,-.4907,.779;-.7771,2.1144,-.2212;1.8833,-1.0651,-.6215;-.2502,-1.0338,-1.7382;-.7675,-1.5217,-2.3858;-.6921,1.6333,-1.8609;-.5497,.66,-1.8297;.3866,.2178,1.8142;.4358,.3386,2.7668; 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 1335 GEPOL Volume 712.4514 GEPOL Surface-area 595.6380 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71176747 291.48363971 -749.19540718 -1211.22966968 462.03426250 -0.05681880 -912.59746250 454.88569504 2.00621271 30.000013693979 30.000013693979 60.000027387957 -30.072606998213 -2.676239271688 -32.748846269901 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2260 -530.1730 -530.0805 -530.0747 -530.0499 -529.5807 -30.4961 -30.2150 -30.1479 -29.7415 -29.6545 -29.5527 -16.1451 -15.9680 -15.9042 -15.8364 -15.8201 -15.4445 -13.2021 -13.0630 -12.2237 -12.1307 -11.8086 -11.3730 -10.1608 -10.1224 -10.0065 -9.9642 -9.9291 -9.6530 2.9903 4.3506 4.4685 5.3516 5.4717 5.9405 7.6644 8.0571 8.5120 9.0142 9.7189 9.9585 22.3713 22.9369 23.1993 23.9793 24.0793 24.7673 25.1373 25.5140 25.6174 26.2439 26.5883 26.8829 27.6158 27.6572 27.9379 28.1812 29.0302 30.0765 30.2755 31.5086 32.0132 32.5062 32.6430 32.7827 33.5382 33.8683 34.0805 36.1651 36.8265 37.9196 47.0556 47.5601 47.7276 48.1687 48.3084 48.5061 48.5382 48.5920 48.6852 48.6981 48.7749 48.8705 48.9868 49.2512 49.3844 49.4102 50.0320 50.3043 51.5536 52.1312 53.5629 54.0062 54.2216 55.5699 67.8731 68.0459 68.7389 68.9663 69.5196 69.9782 73.7509 73.9419 74.6978 75.1076 75.5885 76.3210 687.9188 688.2527 691.6789 694.7634 694.9676 695.9062 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.912501 0.463979 0.456487 0.459138 0.460506 0.471031 -0.916449 0.459795 -0.949826 0.444276 0.463498 0.434228 -0.907835 0.463869 -0.916382 0.463458 -0.904643 0.467373 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9125 0.5360 0.5435 0.5409 0.5395 0.5290 8.9164 0.5402 8.9498 0.5557 0.5365 0.5658 8.9078 0.5361 8.9164 0.5365 8.9046 0.5326 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9125 0.4640 0.4565 0.4591 0.4605 0.4710 -0.9164 0.4598 -0.9498 0.4443 0.4635 0.4342 -0.9078 0.4639 -0.9164 0.4635 -0.9046 0.4674 1.6316 0.8086 0.7775 0.7728 0.8142 0.8046 1.6288 0.7727 1.5208 0.8253 0.8119 0.8129 1.6468 0.7694 1.6271 0.8117 1.6767 0.7665 1.6316 0.8086 0.7775 0.7728 0.8142 0.8046 1.6288 0.7727 1.5208 0.8253 0.8119 0.8129 1.6468 0.7694 1.6271 0.8117 1.6767 0.7665 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6658 0.7749 0.1588 0.1411 0.7745 0.6526 0.1769 0.6254 0.7736 0.6471 0.7190 0.7756 0.1065 0.1656 0.7689 0.1548 0.6564 0.7642 0 1 0 2 0 4 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 15 14 15 16 17 -0.005668160 -457.673319575828 -0.98815 -0.25381 -1.24196 -0.36522 0.10112 -0.26410 0.17185 0.03632 0.20817 1.28668 3.27049 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8705,-1.9509,.7585;-.4777,-1.1844,1.2309;-.2042,-2.6414,.8469;.1405,1.9871,-2.1758;-.5284,-1.3875,-.8635;-.0412,1.0356,1.4606;-.7903,2.3511,.742;-1.7168,2.2832,.9943;2.4199,-.908,.1544;1.8062,-.4848,.7749;-.7749,2.1113,-.2156;1.8719,-1.0874,-.6168;-.2453,-1.0364,-1.737;-.757,-1.5271,-2.3869;-.6928,1.6274,-1.8539;-.547,.6542,-1.8245;.3934,.2216,1.8203;.4294,.3338,2.7746; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.6321428389 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 3.207e-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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8705,-1.9509,.7585;-.4777,-1.1844,1.2309;-.2042,-2.6414,.8469;.1405,1.9871,-2.1758;-.5284,-1.3875,-.8635;-.0412,1.0356,1.4606;-.7903,2.3511,.742;-1.7168,2.2832,.9943;2.4199,-.908,.1544;1.8062,-.4848,.7749;-.7749,2.1113,-.2156;1.8719,-1.0874,-.6168;-.2453,-1.0364,-1.737;-.757,-1.5271,-2.3869;-.6928,1.6274,-1.8539;-.547,.6542,-1.8245;.3934,.2216,1.8203;.4294,.3338,2.7746; 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 1334 GEPOL Volume 712.0759 GEPOL Surface-area 595.1330 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71189362 291.63214284 -749.34403646 -1211.54686326 462.20282680 -0.05697930 -912.59403696 454.88214334 2.00622084 30.000011029056 30.000011029056 60.000022058111 -30.072121247222 -2.676318844493 -32.748440091716 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2235 -530.1610 -530.1019 -530.0725 -530.0429 -529.6003 -30.4951 -30.2076 -30.1498 -29.7409 -29.6439 -29.5462 -16.1499 -15.9737 -15.8962 -15.8408 -15.8181 -15.4357 -13.2040 -13.0656 -12.2145 -12.1399 -11.8004 -11.3697 -10.1589 -10.1172 -10.0072 -9.9637 -9.9264 -9.6572 2.9899 4.3469 4.4687 5.3493 5.4705 5.9432 7.6653 8.0633 8.5217 9.0278 9.7543 9.9621 22.3793 22.9285 23.2070 23.9844 24.1073 24.7587 25.1332 25.4989 25.6140 26.2516 26.5953 26.8460 27.5945 27.6474 27.9240 28.1849 29.0546 30.0602 30.2685 31.5392 32.0235 32.4951 32.6717 32.7854 33.5312 33.8658 34.0858 36.1470 36.8170 37.9440 47.0329 47.5694 47.7353 48.1763 48.3065 48.5050 48.5415 48.6013 48.6865 48.7040 48.7743 48.8780 48.9948 49.2522 49.3680 49.4084 50.0430 50.3664 51.5861 52.1664 53.5388 54.0070 54.2049 55.5542 67.7908 68.0376 68.7601 68.9774 69.6348 69.9957 73.7966 73.8930 74.7771 75.0991 75.6545 76.3178 687.9113 688.2789 691.7038 694.8022 695.0069 695.9090 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.911526 0.464146 0.457412 0.459014 0.461688 0.470989 -0.916534 0.459719 -0.950077 0.444172 0.463584 0.434095 -0.909232 0.463571 -0.916791 0.463505 -0.904980 0.467246 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9115 0.5359 0.5426 0.5410 0.5383 0.5290 8.9165 0.5403 8.9501 0.5558 0.5364 0.5659 8.9092 0.5364 8.9168 0.5365 8.9050 0.5328 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9115 0.4641 0.4574 0.4590 0.4617 0.4710 -0.9165 0.4597 -0.9501 0.4442 0.4636 0.4341 -0.9092 0.4636 -0.9168 0.4635 -0.9050 0.4672 1.6338 0.8085 0.7765 0.7729 0.8129 0.8045 1.6287 0.7728 1.5202 0.8252 0.8118 0.8136 1.6457 0.7697 1.6264 0.8117 1.6757 0.7666 1.6338 0.8085 0.7765 0.7729 0.8129 0.8045 1.6287 0.7728 1.5202 0.8252 0.8118 0.8136 1.6457 0.7697 1.6264 0.8117 1.6757 0.7666 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6655 0.7743 0.1615 0.1411 0.7746 0.6486 0.1767 0.6255 0.7737 0.6469 0.7199 0.7747 0.1056 0.1656 0.7691 0.1556 0.6555 0.7643 0 1 0 2 0 4 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 15 14 15 16 17 -0.005671673 -457.673366770843 -1.02200 -0.25798 -1.27998 -0.43019 0.08965 -0.34054 0.19185 0.04457 0.23643 1.34545 3.41985 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8718,-1.9505,.7612;-.4797,-1.1842,1.2339;-.2044,-2.6394,.8458;.141,1.9861,-2.1717;-.5289,-1.3864,-.863;-.0391,1.0366,1.4593;-.7904,2.3519,.741;-1.7158,2.2819,.9955;2.4177,-.9138,.1544;1.8065,-.4873,.7756;-.7761,2.1109,-.2164;1.8735,-1.0769,-.6204;-.243,-1.0373,-1.7369;-.7553,-1.5277,-2.3868;-.6933,1.6265,-1.8551;-.5476,.6531,-1.8258;.3918,.2204,1.8191;.4298,.3333,2.7735; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.6556535902 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 3.211e-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 0.009 sec Total time needed 0.014 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8718,-1.9505,.7612;-.4797,-1.1842,1.2339;-.2044,-2.6394,.8458;.141,1.9861,-2.1717;-.5289,-1.3864,-.863;-.0391,1.0366,1.4593;-.7904,2.3519,.741;-1.7158,2.2819,.9955;2.4177,-.9138,.1544;1.8065,-.4873,.7756;-.7761,2.1109,-.2164;1.8735,-1.0769,-.6204;-.243,-1.0373,-1.7369;-.7553,-1.5277,-2.3868;-.6933,1.6265,-1.8551;-.5476,.6531,-1.8258;.3918,.2204,1.8191;.4298,.3333,2.7735; 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 1332 GEPOL Volume 711.9939 GEPOL Surface-area 595.0288 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71189771 291.65565359 -749.36755130 -1211.58591824 462.21836694 -0.05687938 -912.59831085 454.88641315 2.00621141 30.000012183771 30.000012183771 60.000024367542 -30.072674040702 -2.676354533340 -32.749028574042 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2244 -530.1626 -530.0987 -530.0728 -530.0419 -529.5946 -30.4958 -30.2057 -30.1536 -29.7441 -29.6473 -29.5543 -16.1467 -15.9694 -15.9012 -15.8483 -15.8194 -15.4470 -13.2042 -13.0640 -12.2162 -12.1389 -11.8046 -11.3704 -10.1600 -10.1174 -10.0071 -9.9631 -9.9271 -9.6591 2.9918 4.3506 4.4711 5.3514 5.4759 5.9540 7.6686 8.0575 8.5235 9.0213 9.7444 9.9556 22.3779 22.9329 23.2074 23.9949 24.0996 24.7612 25.1339 25.5062 25.6179 26.2475 26.6020 26.8542 27.5944 27.6549 27.9244 28.1800 29.0567 30.0541 30.2774 31.5317 32.0166 32.4952 32.6666 32.7897 33.5298 33.8755 34.0843 36.1662 36.8229 37.9595 47.0404 47.5734 47.7337 48.1744 48.3083 48.5051 48.5410 48.5963 48.6851 48.7017 48.7725 48.8743 48.9923 49.2453 49.3713 49.4056 50.0391 50.3708 51.5672 52.1654 53.5441 54.0002 54.2085 55.5418 67.8165 68.0505 68.7697 68.9849 69.6111 69.9853 73.7796 73.9261 74.7557 75.1007 75.6370 76.3043 687.9126 688.2773 691.6938 694.7994 694.9890 695.9053 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.911790 0.464183 0.457326 0.459004 0.461517 0.470958 -0.916534 0.459709 -0.950052 0.444174 0.463547 0.434077 -0.908900 0.463626 -0.916779 0.463455 -0.904804 0.467281 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9118 0.5358 0.5427 0.5410 0.5385 0.5290 8.9165 0.5403 8.9501 0.5558 0.5365 0.5659 8.9089 0.5364 8.9168 0.5365 8.9048 0.5327 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9118 0.4642 0.4573 0.4590 0.4615 0.4710 -0.9165 0.4597 -0.9501 0.4442 0.4635 0.4341 -0.9089 0.4636 -0.9168 0.4635 -0.9048 0.4673 1.6334 0.8085 0.7766 0.7729 0.8131 0.8046 1.6286 0.7728 1.5203 0.8251 0.8118 0.8137 1.6463 0.7697 1.6264 0.8118 1.6761 0.7666 1.6334 0.8085 0.7766 0.7729 0.8131 0.8046 1.6286 0.7728 1.5203 0.8251 0.8118 0.8137 1.6463 0.7697 1.6264 0.8118 1.6761 0.7666 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6653 0.7743 0.1614 0.1414 0.7746 0.6490 0.1766 0.6256 0.7737 0.6470 0.7199 0.7746 0.1055 0.1656 0.7690 0.1557 0.6556 0.7643 0 1 0 2 0 4 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 15 14 15 16 17 -0.005673129 -457.673370183154 -1.01387 -0.25630 -1.27017 -0.41140 0.09171 -0.31969 0.19308 0.04373 0.23681 1.33102 3.38318 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8718,-1.9505,.7612;-.4797,-1.1842,1.2339;-.2044,-2.6394,.8458;.141,1.9861,-2.1717;-.5289,-1.3864,-.863;-.0391,1.0366,1.4593;-.7904,2.3519,.741;-1.7158,2.2819,.9955;2.4177,-.9138,.1544;1.8065,-.4873,.7756;-.7761,2.1109,-.2164;1.8735,-1.0769,-.6204;-.243,-1.0373,-1.7369;-.7553,-1.5277,-2.3868;-.6933,1.6265,-1.8551;-.5476,.6531,-1.8258;.3918,.2204,1.8191;.4298,.3333,2.7735; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.6556535902 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 3.211e-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 0.022 sec Total time needed 0.027 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8718,-1.9505,.7612;-.4797,-1.1842,1.2339;-.2044,-2.6394,.8458;.141,1.9861,-2.1717;-.5289,-1.3864,-.863;-.0391,1.0366,1.4593;-.7904,2.3519,.741;-1.7158,2.2819,.9955;2.4177,-.9138,.1544;1.8065,-.4873,.7756;-.7761,2.1109,-.2164;1.8735,-1.0769,-.6204;-.243,-1.0373,-1.7369;-.7553,-1.5277,-2.3868;-.6933,1.6265,-1.8551;-.5476,.6531,-1.8258;.3918,.2204,1.8191;.4298,.3333,2.7735; 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 1332 GEPOL Volume 711.9939 GEPOL Surface-area 595.0288 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71188142 291.65565359 -749.36753501 -1211.58507759 462.21754258 -0.05687977 -912.59720629 454.88532487 2.00621378 30.000012184711 30.000012184711 60.000024369421 -30.072643966644 -2.676353545365 -32.748997512009 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2264 -530.1657 -530.0950 -530.0723 -530.0390 -529.5878 -30.4957 -30.2065 -30.1525 -29.7431 -29.6467 -29.5521 -16.1472 -15.9701 -15.9006 -15.8472 -15.8189 -15.4449 -13.2039 -13.0638 -12.2161 -12.1377 -11.8038 -11.3696 -10.1604 -10.1178 -10.0062 -9.9629 -9.9263 -9.6563 2.9921 4.3508 4.4714 5.3519 5.4762 5.9551 7.6688 8.0578 8.5238 9.0217 9.7444 9.9557 22.3779 22.9333 23.2078 23.9957 24.1000 24.7614 25.1345 25.5071 25.6183 26.2480 26.6033 26.8559 27.5948 27.6553 27.9247 28.1803 29.0570 30.0544 30.2775 31.5321 32.0167 32.4956 32.6672 32.7902 33.5296 33.8760 34.0840 36.1668 36.8231 37.9604 47.0409 47.5737 47.7346 48.1748 48.3082 48.5053 48.5411 48.5967 48.6858 48.7023 48.7731 48.8750 48.9922 49.2475 49.3721 49.4062 50.0409 50.3710 51.5676 52.1652 53.5443 54.0002 54.2089 55.5424 67.8185 68.0512 68.7705 68.9855 69.6105 69.9849 73.7800 73.9274 74.7556 75.1014 75.6374 76.3043 687.9135 688.2777 691.6990 694.8013 694.9883 695.9057 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.911733 0.464173 0.457307 0.459002 0.461505 0.470968 -0.916530 0.459715 -0.949986 0.444123 0.463529 0.434078 -0.908950 0.463652 -0.916738 0.463440 -0.904845 0.467291 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9117 0.5358 0.5427 0.5410 0.5385 0.5290 8.9165 0.5403 8.9500 0.5559 0.5365 0.5659 8.9090 0.5363 8.9167 0.5366 8.9048 0.5327 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9117 0.4642 0.4573 0.4590 0.4615 0.4710 -0.9165 0.4597 -0.9500 0.4441 0.4635 0.4341 -0.9090 0.4637 -0.9167 0.4634 -0.9048 0.4673 1.6334 0.8086 0.7766 0.7729 0.8131 0.8045 1.6286 0.7728 1.5204 0.8252 0.8118 0.8137 1.6463 0.7697 1.6265 0.8118 1.6761 0.7666 1.6334 0.8086 0.7766 0.7729 0.8131 0.8045 1.6286 0.7728 1.5204 0.8252 0.8118 0.8137 1.6463 0.7697 1.6265 0.8118 1.6761 0.7666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6653 0.7743 0.1614 0.1414 0.7746 0.6489 0.1766 0.6256 0.7737 0.6470 0.7200 0.7746 0.1055 0.1656 0.7690 0.1557 0.6556 0.7643 0 1 0 2 0 4 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 15 14 15 16 17 -0.005673129 -457.673353894911 -1.01387 -0.25624 -1.27011 -0.41140 0.09172 -0.31968 0.19308 0.04354 0.23661 1.33093 3.38295