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:-1.1129,1.3792,.7861;-.1632,1.6691,.8181;-1.6143,2.0783,1.2188;2.9819,-.2814,-.5352;-1.622,.9579,-1.8658;-1.2052,1.6866,-2.3339;-.4818,-2.6704,.2554;-.6337,-2.0529,1.0058;-1.4988,1.174,-.918;-1.3664,-2.9163,-.0361;2.432,.3486,-1.0121;1.6496,-.1783,-1.3151;.3067,-1.0479,-1.8311;-.397,-.3711,-1.8926;.0429,-1.6233,-1.0821;-.9292,-.9124,2.2858;-1.0315,-.076,1.7843;-1.8171,-1.1192,2.5942;1.4671,2.0008,.8769;1.8445,1.4025,.1859;1.7443,1.6099,1.7124; 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 381.6719995301 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 3.123e-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:-1.1129,1.3792,.7861;-.1632,1.6691,.8181;-1.6143,2.0783,1.2188;2.9819,-.2814,-.5352;-1.622,.9579,-1.8658;-1.2052,1.6866,-2.3339;-.4818,-2.6704,.2554;-.6337,-2.0529,1.0058;-1.4988,1.174,-.918;-1.3664,-2.9163,-.0361;2.432,.3486,-1.0121;1.6496,-.1783,-1.3151;.3067,-1.0479,-1.8311;-.397,-.3711,-1.8926;.0429,-1.6233,-1.0821;-.9292,-.9124,2.2858;-1.0315,-.076,1.7843;-1.8171,-1.1192,2.5942;1.4671,2.0008,.8769;1.8445,1.4025,.1859;1.7443,1.6099,1.7124; 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 820.1742 GEPOL Surface-area 674.5166 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00672966 381.67199953 -915.67872919 -1496.48337220 580.80464301 -0.06944108 -1064.69973593 530.69300627 2.00624414 34.999993404457 34.999993404457 69.999986808913 -35.084254884935 -3.126610445232 -38.210865330168 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 -530.3937 -530.0855 -530.0849 -529.9971 -529.9798 -529.9569 -529.6750 -30.5628 -30.1920 -30.1307 -30.0401 -29.7245 -29.6447 -29.3295 -16.2204 -15.9156 -15.8519 -15.8412 -15.8068 -15.7350 -15.5913 -13.1032 -12.8688 -12.6103 -12.2251 -12.0810 -11.9454 -11.5895 -10.2044 -10.0236 -9.9521 -9.9127 -9.9025 -9.8188 -9.6531 3.0585 4.2860 4.5452 4.6245 5.5152 5.5246 6.7822 7.9711 8.1197 8.5223 9.3424 9.6940 9.8583 10.2494 22.1138 22.5747 23.2389 23.6910 23.8310 24.3097 24.6401 24.9232 25.3164 25.8307 26.2681 26.4559 26.7626 27.2102 27.4152 27.7207 28.2533 28.6747 29.1394 29.2148 30.4954 31.2286 31.5094 32.0518 32.1819 32.4364 32.5063 33.0237 33.4143 33.5989 33.8825 35.4758 35.9182 37.8153 40.7105 46.8944 47.7271 48.0912 48.2427 48.3068 48.3742 48.4107 48.4931 48.5434 48.6994 48.7264 48.7457 48.8370 48.8962 48.9798 49.0953 49.1921 49.3602 49.4586 49.5914 50.8699 51.8348 52.3370 53.3031 53.6356 53.9282 54.3583 55.5378 67.7233 68.2817 68.8363 69.2964 69.8654 70.2303 71.3748 73.8980 74.5960 74.8159 75.0921 75.6443 75.8615 76.2859 687.4170 689.2048 691.1230 694.2125 695.1891 695.9395 696.6303 -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 -0.897793 0.475648 0.470720 0.456231 -0.914914 0.456776 -0.917070 0.457991 0.462703 0.455391 -0.922863 0.460567 -0.955697 0.446837 0.449745 -0.913244 0.462931 0.459406 -0.916347 0.463674 0.459308 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 8.8978 0.5244 0.5293 0.5438 8.9149 0.5432 8.9171 0.5420 0.5373 0.5446 8.9229 0.5394 8.9557 0.5532 0.5503 8.9132 0.5371 0.5406 8.9163 0.5363 0.5407 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 -0.8978 0.4756 0.4707 0.4562 -0.9149 0.4568 -0.9171 0.4580 0.4627 0.4554 -0.9229 0.4606 -0.9557 0.4468 0.4497 -0.9132 0.4629 0.4594 -0.9163 0.4637 0.4593 1.6966 0.7982 0.7631 0.7759 1.6236 0.7758 1.6200 0.8179 0.8089 0.7768 1.6166 0.8177 1.5819 0.8276 0.8257 1.6288 0.8094 0.7735 1.6295 0.8126 0.7735 1.6966 0.7982 0.7631 0.7759 1.6236 0.7758 1.6200 0.8179 0.8089 0.7768 1.6166 0.8177 1.5819 0.8276 0.8257 1.6288 0.8094 0.7735 1.6295 0.8126 0.7735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6144 0.7615 0.1371 0.1411 0.1807 0.7764 0.7772 0.6703 0.1482 0.6597 0.7773 0.1525 0.1586 0.6374 0.1701 0.1799 0.6798 0.6733 0.6665 0.7744 0.6429 0.7734 0 1 0 2 0 8 0 16 1 18 3 10 4 5 4 8 4 13 6 7 6 9 6 14 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.006882175 -533.958342029603 -1.31821 -0.12692 -1.44513 0.74123 0.22961 0.97085 1.84461 0.27658 2.12119 2.74415 6.97509 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:-1.1131,1.3801,.7891;-.1628,1.6688,.82;-1.6132,2.0815,1.2191;2.981,-.2822,-.5325;-1.6255,.9571,-1.8634;-1.1984,1.683,-2.328;-.4818,-2.6671,.2531;-.6377,-2.0506,1.0036;-1.5013,1.1674,-.9142;-1.3641,-2.9203,-.0351;2.4336,.3475,-1.0113;1.6516,-.1796,-1.3156;.3075,-1.0455,-1.833;-.3974,-.3694,-1.8918;.0434,-1.6239,-1.0862;-.9306,-.9118,2.285;-1.0334,-.0747,1.7848;-1.8185,-1.1202,2.5915;1.4656,2.0008,.8734;1.8439,1.4016,.1837;1.747,1.6152,1.7093; 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 381.7373740329 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 3.113e-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:-1.1131,1.3801,.7891;-.1628,1.6688,.82;-1.6132,2.0815,1.2191;2.981,-.2822,-.5325;-1.6255,.9571,-1.8634;-1.1984,1.683,-2.328;-.4818,-2.6671,.2531;-.6377,-2.0506,1.0036;-1.5013,1.1674,-.9142;-1.3641,-2.9203,-.0351;2.4336,.3475,-1.0113;1.6516,-.1796,-1.3156;.3075,-1.0455,-1.833;-.3974,-.3694,-1.8918;.0434,-1.6239,-1.0862;-.9306,-.9118,2.285;-1.0334,-.0747,1.7848;-1.8185,-1.1202,2.5915;1.4656,2.0008,.8734;1.8439,1.4016,.1837;1.747,1.6152,1.7093; 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 1533 GEPOL Volume 820.0203 GEPOL Surface-area 674.3114 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00675685 381.73737403 -915.74413089 -1496.61007036 580.86593947 -0.06937324 -1064.70444399 530.69768713 2.00623532 34.999994732933 34.999994732933 69.999989465866 -35.084881714208 -3.126704482878 -38.211586197087 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 -530.3899 -530.0855 -530.0849 -530.0037 -529.9731 -529.9526 -529.6780 -30.5644 -30.1973 -30.1334 -30.0389 -29.7296 -29.6451 -29.3305 -16.2221 -15.9176 -15.8502 -15.8431 -15.8072 -15.7383 -15.5888 -13.1095 -12.8706 -12.6112 -12.2314 -12.0813 -11.9438 -11.5905 -10.2026 -10.0253 -9.9532 -9.9118 -9.9030 -9.8195 -9.6540 3.0608 4.2897 4.5483 4.6254 5.5189 5.5298 6.7847 7.9752 8.1306 8.5214 9.3479 9.6969 9.8600 10.2583 22.1024 22.5704 23.2413 23.6839 23.8374 24.3066 24.6408 24.9225 25.3143 25.8287 26.2704 26.4573 26.7726 27.2187 27.4154 27.7241 28.2495 28.6753 29.1507 29.2202 30.5121 31.2290 31.5209 32.0459 32.1831 32.4454 32.5003 33.0218 33.4122 33.6159 33.8838 35.4876 35.9190 37.8215 40.7160 46.9030 47.7242 48.0903 48.2415 48.3056 48.3727 48.4073 48.4934 48.5388 48.7010 48.7256 48.7448 48.8355 48.8944 48.9799 49.0961 49.1895 49.3612 49.4642 49.5901 50.8661 51.8156 52.3412 53.3044 53.6305 53.9262 54.3483 55.5444 67.7521 68.3142 68.8019 69.3229 69.8978 70.2483 71.3716 73.9123 74.6050 74.8284 75.1017 75.6558 75.8971 76.3099 687.4250 689.2073 691.1316 694.2258 695.2040 695.9552 696.6318 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 -0.897938 0.475790 0.470688 0.456204 -0.914832 0.456820 -0.917121 0.457968 0.462654 0.455348 -0.922814 0.460616 -0.955657 0.446645 0.449880 -0.913363 0.463053 0.459389 -0.916461 0.463784 0.459346 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 8.8979 0.5242 0.5293 0.5438 8.9148 0.5432 8.9171 0.5420 0.5373 0.5447 8.9228 0.5394 8.9557 0.5534 0.5501 8.9134 0.5369 0.5406 8.9165 0.5362 0.5407 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 -0.8979 0.4758 0.4707 0.4562 -0.9148 0.4568 -0.9171 0.4580 0.4627 0.4553 -0.9228 0.4606 -0.9557 0.4466 0.4499 -0.9134 0.4631 0.4594 -0.9165 0.4638 0.4593 1.6965 0.7980 0.7631 0.7759 1.6239 0.7757 1.6199 0.8179 0.8090 0.7768 1.6168 0.8176 1.5820 0.8278 0.8256 1.6287 0.8094 0.7735 1.6293 0.8125 0.7734 1.6965 0.7980 0.7631 0.7759 1.6239 0.7757 1.6199 0.8179 0.8090 0.7768 1.6168 0.8176 1.5820 0.8278 0.8256 1.6287 0.8094 0.7735 1.6293 0.8125 0.7734 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6140 0.7616 0.1371 0.1414 0.1809 0.7764 0.7771 0.6703 0.1484 0.6596 0.7773 0.1524 0.1588 0.6373 0.1704 0.1800 0.6798 0.6733 0.6662 0.7744 0.6426 0.7734 0 1 0 2 0 8 0 16 1 18 3 10 4 5 4 8 4 13 6 7 6 9 6 14 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.006884047 -533.958356496315 -1.30782 -0.12564 -1.43347 0.72780 0.22981 0.95761 1.85030 0.27633 2.12663 2.73759 6.95839 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:-1.1131,1.3801,.7891;-.1628,1.6688,.82;-1.6132,2.0815,1.2191;2.981,-.2822,-.5325;-1.6255,.9571,-1.8634;-1.1984,1.683,-2.328;-.4818,-2.6671,.2531;-.6377,-2.0506,1.0036;-1.5013,1.1674,-.9142;-1.3641,-2.9203,-.0351;2.4336,.3475,-1.0113;1.6516,-.1796,-1.3156;.3075,-1.0455,-1.833;-.3974,-.3694,-1.8918;.0434,-1.6239,-1.0862;-.9306,-.9118,2.285;-1.0334,-.0747,1.7848;-1.8185,-1.1202,2.5915;1.4656,2.0008,.8734;1.8439,1.4016,.1837;1.747,1.6152,1.7093; 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 381.7373740329 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 3.113e-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:-1.1131,1.3801,.7891;-.1628,1.6688,.82;-1.6132,2.0815,1.2191;2.981,-.2822,-.5325;-1.6255,.9571,-1.8634;-1.1984,1.683,-2.328;-.4818,-2.6671,.2531;-.6377,-2.0506,1.0036;-1.5013,1.1674,-.9142;-1.3641,-2.9203,-.0351;2.4336,.3475,-1.0113;1.6516,-.1796,-1.3156;.3075,-1.0455,-1.833;-.3974,-.3694,-1.8918;.0434,-1.6239,-1.0862;-.9306,-.9118,2.285;-1.0334,-.0747,1.7848;-1.8185,-1.1202,2.5915;1.4656,2.0008,.8734;1.8439,1.4016,.1837;1.747,1.6152,1.7093; 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 1533 GEPOL Volume 820.0203 GEPOL Surface-area 674.3114 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00674552 381.73737403 -915.74411955 -1496.60952120 580.86540165 -0.06937439 -1064.70372524 530.69697972 2.00623664 34.999994730802 34.999994730802 69.999989461604 -35.084861530656 -3.126703971849 -38.211565502505 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 -530.3896 -530.0837 -530.0818 -530.0075 -529.9693 -529.9518 -529.6785 -30.5641 -30.1961 -30.1328 -30.0398 -29.7282 -29.6449 -29.3304 -16.2219 -15.9171 -15.8511 -15.8424 -15.8066 -15.7372 -15.5888 -13.1090 -12.8707 -12.6106 -12.2315 -12.0805 -11.9437 -11.5904 -10.2025 -10.0243 -9.9525 -9.9123 -9.9024 -9.8185 -9.6542 3.0610 4.2904 4.5485 4.6252 5.5191 5.5304 6.7847 7.9754 8.1309 8.5212 9.3481 9.6971 9.8598 10.2587 22.1025 22.5707 23.2411 23.6841 23.8378 24.3068 24.6410 24.9229 25.3144 25.8289 26.2705 26.4577 26.7730 27.2191 27.4157 27.7244 28.2495 28.6752 29.1512 29.2204 30.5118 31.2297 31.5216 32.0464 32.1835 32.4455 32.5004 33.0217 33.4130 33.6163 33.8840 35.4877 35.9195 37.8217 40.7162 46.9034 47.7238 48.0906 48.2420 48.3063 48.3734 48.4076 48.4933 48.5391 48.7011 48.7259 48.7454 48.8357 48.8946 48.9802 49.0963 49.1900 49.3617 49.4640 49.5901 50.8666 51.8154 52.3417 53.3048 53.6308 53.9265 54.3485 55.5444 67.7527 68.3150 68.8010 69.3236 69.8984 70.2488 71.3716 73.9123 74.6054 74.8284 75.1025 75.6557 75.8972 76.3102 687.4265 689.2063 691.1336 694.2257 695.2056 695.9562 696.6319 -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 -0.897941 0.475786 0.470685 0.456212 -0.914878 0.456821 -0.917081 0.457925 0.462691 0.455349 -0.922808 0.460612 -0.955669 0.446651 0.449875 -0.913345 0.463051 0.459379 -0.916425 0.463766 0.459343 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 8.8979 0.5242 0.5293 0.5438 8.9149 0.5432 8.9171 0.5421 0.5373 0.5447 8.9228 0.5394 8.9557 0.5533 0.5501 8.9133 0.5369 0.5406 8.9164 0.5362 0.5407 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 -0.8979 0.4758 0.4707 0.4562 -0.9149 0.4568 -0.9171 0.4579 0.4627 0.4553 -0.9228 0.4606 -0.9557 0.4467 0.4499 -0.9133 0.4631 0.4594 -0.9164 0.4638 0.4593 1.6965 0.7980 0.7631 0.7759 1.6238 0.7757 1.6199 0.8180 0.8090 0.7768 1.6168 0.8176 1.5820 0.8278 0.8256 1.6287 0.8094 0.7735 1.6294 0.8125 0.7734 1.6965 0.7980 0.7631 0.7759 1.6238 0.7757 1.6199 0.8180 0.8090 0.7768 1.6168 0.8176 1.5820 0.8278 0.8256 1.6287 0.8094 0.7735 1.6294 0.8125 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6139 0.7616 0.1371 0.1414 0.1810 0.7764 0.7771 0.6703 0.1484 0.6596 0.7773 0.1524 0.1588 0.6373 0.1704 0.1800 0.6798 0.6733 0.6662 0.7744 0.6426 0.7734 0 1 0 2 0 8 0 16 1 18 3 10 4 5 4 8 4 13 6 7 6 9 6 14 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.006884047 -533.958345159878 -1.30782 -0.12571 -1.43354 0.72780 0.22973 0.95752 1.85030 0.27646 2.12676 2.73770 6.95868