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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6829,-.0636,-1.6074;-2.0746,-.2405,-2.4694;-2.4292,-.0864,-.9557;1.789,.5916,.3445;4.3027,-1.0259,-2.3949;-4.0825,-.9715,.1171;-1.4298,-1.1751,1.9284;-.926,-1.5419,1.1689;1.3479,1.5122,.6275;.7883,1.3408,1.4649;-1.5352,-1.9021,2.5512;.7065,1.7891,-.1293;3.5913,-.3763,-2.4099;4.0422,.4724,-2.3513;2.3055,-.6699,-.0407;2.7586,-.5734,-.9106;-3.5115,-.2303,.3435;-2.8876,-.5944,1.0027;-.0509,1.0214,2.7148;-.7233,1.7076,2.7902;-.5506,.2026,2.4901;-.1012,-1.8725,-.3598;-.1998,-2.7651,-.7075;-.6482,-1.2939,-.9387;-.2079,2.1583,-1.2642;-.8038,2.8441,-.9434;-.7841,1.3754,-1.4357;1.4948,-1.1987,-.2156; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.3580812311 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 2.378e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6829,-.0636,-1.6074;-2.0746,-.2405,-2.4694;-2.4292,-.0864,-.9557;1.789,.5916,.3445;4.3027,-1.0259,-2.3949;-4.0825,-.9715,.1171;-1.4298,-1.1751,1.9284;-.926,-1.5419,1.1689;1.3479,1.5122,.6275;.7883,1.3408,1.4649;-1.5352,-1.9021,2.5512;.7065,1.7891,-.1293;3.5913,-.3763,-2.4099;4.0422,.4724,-2.3513;2.3055,-.6699,-.0407;2.7586,-.5734,-.9106;-3.5115,-.2303,.3435;-2.8876,-.5944,1.0027;-.0509,1.0214,2.7148;-.7233,1.7076,2.7902;-.5506,.2026,2.4901;-.1012,-1.8725,-.3598;-.1998,-2.7651,-.7075;-.6482,-1.2939,-.9387;-.2079,2.1583,-1.2642;-.8038,2.8441,-.9434;-.7841,1.3754,-1.4357;1.4948,-1.1987,-.2156; 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 2031 GEPOL Volume 1051.0089 GEPOL Surface-area 844.7080 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -687.04577371 608.35808123 -1295.40385494 -2145.33161293 849.92775800 -0.14358780 -1369.68166414 682.63589043 2.00646008 44.999991841057 44.999991841057 89.999983682114 -45.138376537554 -4.028624694724 -49.167001232278 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2413 -530.6420 -530.6264 -530.6183 -530.6154 -530.5483 -530.5065 -530.3219 -530.3107 -31.7491 -30.8935 -30.7003 -30.6829 -30.4803 -30.3164 -30.2540 -29.9786 -29.9369 -17.0596 -16.9507 -16.7283 -16.3834 -16.3353 -16.2967 -16.2191 -16.1991 -16.1739 -15.9483 -13.6192 -13.4895 -13.0887 -12.8868 -12.5214 -12.5041 -12.1560 -12.1263 -11.8180 -10.5603 -10.5068 -10.4642 -10.4328 -10.3991 -10.3565 -10.2473 -10.1562 2.7485 3.7409 4.1432 4.2496 4.5200 5.1736 5.3630 6.1458 6.2428 7.4592 7.5756 7.9594 8.4099 8.9021 9.0997 9.2788 9.7127 10.3240 10.5084 20.9536 21.2715 21.8616 22.2678 23.0414 23.3004 23.5399 23.7993 24.0221 24.3408 24.8860 25.2545 25.4429 25.7831 26.0820 26.1910 26.4237 26.5543 27.0758 27.3040 27.4651 27.7224 28.0743 29.0282 29.3256 30.5319 30.6268 30.9525 31.2627 31.4733 31.5625 31.8217 31.9569 32.1965 32.5559 32.7270 32.9778 33.5453 33.8080 34.2972 34.8648 35.3008 37.2976 37.8147 39.1756 39.9477 46.2877 46.8157 46.9383 47.1832 47.7461 47.7975 47.8807 47.9599 48.0178 48.0725 48.1236 48.1508 48.1883 48.2250 48.2913 48.3548 48.3878 48.4208 48.4885 48.7055 48.7651 48.9492 49.0495 49.5499 49.8464 49.9697 51.3905 51.6380 52.5750 53.1491 53.3584 53.6686 53.7267 53.9146 54.6186 64.9638 67.4190 68.4228 68.5205 68.9589 69.5425 69.7803 71.4159 72.4781 72.5622 73.4640 73.5907 74.0251 74.6781 74.9326 75.3095 75.4869 78.3457 79.8639 686.3427 687.8383 691.2584 691.5322 692.7243 695.0323 695.8556 696.3566 698.6422 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892716 0.477808 0.476907 0.504412 0.474137 0.464992 -0.887630 0.477311 -0.916728 0.500312 0.477336 0.501582 -0.866335 0.473982 -0.942026 0.471393 -0.902170 0.465506 -0.902789 0.471797 0.476818 -0.888103 0.477988 0.480600 -0.903929 0.473531 0.481212 0.474804 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8927 0.5222 0.5231 0.4956 0.5259 0.5350 8.8876 0.5227 8.9167 0.4997 0.5227 0.4984 8.8663 0.5260 8.9420 0.5286 8.9022 0.5345 8.9028 0.5282 0.5232 8.8881 0.5220 0.5194 8.9039 0.5265 0.5188 0.5252 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8927 0.4778 0.4769 0.5044 0.4741 0.4650 -0.8876 0.4773 -0.9167 0.5003 0.4773 0.5016 -0.8663 0.4740 -0.9420 0.4714 -0.9022 0.4655 -0.9028 0.4718 0.4768 -0.8881 0.4780 0.4806 -0.9039 0.4735 0.4812 0.4748 1.7082 0.7572 0.7967 0.7677 0.7594 0.7685 1.7110 0.7917 1.6584 0.7785 0.7578 0.7756 1.6899 0.7596 1.6251 0.8042 1.6491 0.8033 1.6645 0.7620 0.7959 1.7124 0.7572 0.7884 1.6645 0.7607 0.7912 0.7969 1.7082 0.7572 0.7967 0.7677 0.7594 0.7685 1.7110 0.7917 1.6584 0.7785 0.7578 0.7756 1.6899 0.7596 1.6251 0.8042 1.6491 0.8033 1.6645 0.7620 0.7959 1.7124 0.7572 0.7884 1.6645 0.7607 0.7912 0.7969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7553 0.6206 0.1446 0.1479 0.1734 0.4974 0.2716 0.7607 0.7696 0.6468 0.7561 0.1251 0.1461 0.1407 0.5551 0.5425 0.2219 0.2303 0.7609 0.1562 0.6466 0.6554 0.6781 0.7626 0.6483 0.7554 0.6399 0.1392 0.7606 0.6410 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010272640 -686.978042559026 -1.91287 0.36685 -1.54602 -2.07832 0.24828 -1.83004 -1.14079 -0.00961 -1.15041 2.65757 6.75499 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6796,-.0636,-1.6077;-2.0723,-.2407,-2.4691;-2.424,-.0871,-.9538;1.7881,.5915,.3422;4.3,-1.0234,-2.3973;-4.0797,-.976,.1171;-1.4332,-1.1749,1.9281;-.925,-1.5412,1.1712;1.3478,1.5117,.6277;.7837,1.3369,1.4615;-1.5401,-1.9014,2.5512;.7116,1.7943,-.1305;3.5886,-.3744,-2.4116;4.0412,.4732,-2.3497;2.3057,-.6709,-.0412;2.7596,-.5744,-.9111;-3.5121,-.2313,.3403;-2.8871,-.5892,1.0016;-.0493,1.019,2.7128;-.7184,1.7079,2.7919;-.5535,.2024,2.4905;-.1018,-1.8757,-.3568;-.2033,-2.7676,-.7053;-.6464,-1.2937,-.9348;-.2091,2.1625,-1.2636;-.8089,2.8442,-.9415;-.781,1.3775,-1.4388;1.4961,-1.2018,-.214; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.3367587874 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 2.380e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.663 sec Total time needed 0.670 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6796,-.0636,-1.6077;-2.0723,-.2407,-2.4691;-2.424,-.0871,-.9538;1.7881,.5915,.3422;4.3,-1.0234,-2.3973;-4.0797,-.976,.1171;-1.4332,-1.1749,1.9281;-.925,-1.5412,1.1712;1.3478,1.5117,.6277;.7837,1.3369,1.4615;-1.5401,-1.9014,2.5512;.7116,1.7943,-.1305;3.5886,-.3744,-2.4116;4.0412,.4732,-2.3497;2.3057,-.6709,-.0412;2.7596,-.5744,-.9111;-3.5121,-.2313,.3403;-2.8871,-.5892,1.0016;-.0493,1.019,2.7128;-.7184,1.7079,2.7919;-.5535,.2024,2.4905;-.1018,-1.8757,-.3568;-.2033,-2.7676,-.7053;-.6464,-1.2937,-.9348;-.2091,2.1625,-1.2636;-.8089,2.8442,-.9415;-.781,1.3775,-1.4388;1.4961,-1.2018,-.214; 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 2029 GEPOL Volume 1050.9172 GEPOL Surface-area 844.6487 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04575084 608.33675879 -1295.38250962 -2145.28066312 849.89815350 -0.14357526 -1369.68202608 682.63627524 2.00645948 44.999989929677 44.999989929677 89.999979859355 -45.138598896031 -4.028617376017 -49.167216272048 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2417 -530.6406 -530.6271 -530.6146 -530.6141 -530.5449 -530.5085 -530.3198 -530.3092 -31.7505 -30.8922 -30.7004 -30.6853 -30.4816 -30.3151 -30.2558 -29.9773 -29.9359 -17.0643 -16.9503 -16.7325 -16.3837 -16.3372 -16.2979 -16.2188 -16.1967 -16.1731 -15.9485 -13.6179 -13.4889 -13.0866 -12.8913 -12.5241 -12.5028 -12.1558 -12.1264 -11.8170 -10.5607 -10.5019 -10.4658 -10.4323 -10.3998 -10.3547 -10.2479 -10.1555 2.7479 3.7424 4.1436 4.2497 4.5215 5.1741 5.3645 6.1463 6.2427 7.4627 7.5750 7.9588 8.4136 8.9014 9.1010 9.2800 9.7066 10.3303 10.5018 20.9518 21.2620 21.8834 22.2760 23.0355 23.2942 23.5363 23.8003 24.0226 24.3354 24.8913 25.2533 25.4362 25.7883 26.0774 26.1929 26.4237 26.5555 27.0756 27.3062 27.4754 27.7175 28.0796 29.0329 29.3216 30.5334 30.6395 30.9445 31.2692 31.4716 31.5676 31.8187 31.9570 32.1983 32.5424 32.7442 32.9815 33.5510 33.8096 34.2920 34.8644 35.2893 37.3004 37.8153 39.1764 39.9504 46.2915 46.8168 46.9360 47.1825 47.7394 47.7973 47.8823 47.9603 48.0182 48.0700 48.1244 48.1529 48.1890 48.2214 48.2925 48.3565 48.3870 48.4219 48.4861 48.7029 48.7665 48.9490 49.0521 49.5496 49.8475 49.9714 51.3932 51.6343 52.5743 53.1606 53.3634 53.6731 53.7284 53.9167 54.6077 64.9729 67.4188 68.4160 68.5302 68.9511 69.5339 69.7875 71.3971 72.4849 72.5941 73.4988 73.5978 74.0247 74.6676 74.9299 75.3140 75.4724 78.3738 79.8437 686.3444 687.8411 691.2570 691.5405 692.7336 695.0282 695.8628 696.3453 698.6422 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892832 0.477781 0.476832 0.504380 0.474090 0.464981 -0.887692 0.477339 -0.916689 0.500381 0.477354 0.501669 -0.866214 0.473971 -0.941971 0.471433 -0.902269 0.465616 -0.902634 0.471915 0.476980 -0.888148 0.478018 0.480493 -0.904018 0.473451 0.481026 0.474757 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8928 0.5222 0.5232 0.4956 0.5259 0.5350 8.8877 0.5227 8.9167 0.4996 0.5226 0.4983 8.8662 0.5260 8.9420 0.5286 8.9023 0.5344 8.9026 0.5281 0.5230 8.8881 0.5220 0.5195 8.9040 0.5265 0.5190 0.5252 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8928 0.4778 0.4768 0.5044 0.4741 0.4650 -0.8877 0.4773 -0.9167 0.5004 0.4774 0.5017 -0.8662 0.4740 -0.9420 0.4714 -0.9023 0.4656 -0.9026 0.4719 0.4770 -0.8881 0.4780 0.4805 -0.9040 0.4735 0.4810 0.4748 1.7080 0.7573 0.7969 0.7678 0.7594 0.7686 1.7110 0.7917 1.6584 0.7783 0.7578 0.7758 1.6902 0.7596 1.6251 0.8041 1.6491 0.8032 1.6647 0.7619 0.7957 1.7123 0.7572 0.7885 1.6644 0.7608 0.7914 0.7969 1.7080 0.7573 0.7969 0.7678 0.7594 0.7686 1.7110 0.7917 1.6584 0.7783 0.7578 0.7758 1.6902 0.7596 1.6251 0.8041 1.6491 0.8032 1.6647 0.7619 0.7957 1.7123 0.7572 0.7885 1.6644 0.7608 0.7914 0.7969 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7553 0.6205 0.1447 0.1477 0.1735 0.4975 0.2715 0.7608 0.7696 0.6467 0.7561 0.1252 0.1461 0.1408 0.5542 0.5434 0.2224 0.2297 0.7610 0.1563 0.6465 0.6556 0.6780 0.7625 0.6482 0.7554 0.6399 0.1390 0.7607 0.6415 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010272919 -686.978026034720 -1.90441 0.36813 -1.53628 -2.07379 0.24799 -1.82580 -1.13076 -0.00525 -1.13601 2.64277 6.71738 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6714,-.0642,-1.6078;-2.0625,-.2421,-2.4696;-2.4152,-.0897,-.9533;1.7877,.5906,.3406;4.2947,-1.0176,-2.4032;-4.0758,-.9782,.1126;-1.4392,-1.173,1.9301;-.9312,-1.5421,1.174;1.3475,1.5105,.6263;.7885,1.3336,1.4643;-1.551,-1.8984,2.5534;.7075,1.7908,-.1272;3.5825,-.3703,-2.4151;4.0375,.4758,-2.3495;2.3069,-.6725,-.0433;2.7598,-.5739,-.914;-3.51,-.2323,.3355;-2.8856,-.588,.9982;-.0462,1.017,2.7084;-.7139,1.7069,2.7887;-.5521,.2006,2.489;-.1029,-1.8814,-.3485;-.2081,-2.7732,-.6963;-.6437,-1.2964,-.9269;-.211,2.1712,-1.264;-.8128,2.8505,-.9404;-.7812,1.3858,-1.4407;1.4986,-1.2064,-.2119; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.3550993021 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 2.382e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6714,-.0642,-1.6078;-2.0625,-.2421,-2.4696;-2.4152,-.0897,-.9533;1.7877,.5906,.3406;4.2947,-1.0176,-2.4032;-4.0758,-.9782,.1126;-1.4392,-1.173,1.9301;-.9312,-1.5421,1.174;1.3475,1.5105,.6263;.7885,1.3336,1.4643;-1.551,-1.8984,2.5534;.7075,1.7908,-.1272;3.5825,-.3703,-2.4151;4.0375,.4758,-2.3495;2.3069,-.6725,-.0433;2.7598,-.5739,-.914;-3.51,-.2323,.3355;-2.8856,-.588,.9982;-.0462,1.017,2.7084;-.7139,1.7069,2.7887;-.5521,.2006,2.489;-.1029,-1.8814,-.3485;-.2081,-2.7732,-.6963;-.6437,-1.2964,-.9269;-.211,2.1712,-1.264;-.8128,2.8505,-.9404;-.7812,1.3858,-1.4407;1.4986,-1.2064,-.2119; 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 2025 GEPOL Volume 1050.7676 GEPOL Surface-area 844.4856 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04578525 608.35509930 -1295.40088455 -2145.30813359 849.90724903 -0.14366395 -1369.68529827 682.63951302 2.00645476 44.999993935203 44.999993935203 89.999987870405 -45.138992177106 -4.028633859739 -49.167626036845 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2470 -530.6410 -530.6289 -530.6191 -530.6096 -530.5380 -530.5183 -530.3164 -530.3079 -31.7572 -30.8918 -30.7033 -30.6892 -30.4844 -30.3139 -30.2606 -29.9767 -29.9346 -17.0747 -16.9479 -16.7392 -16.3845 -16.3413 -16.2996 -16.2212 -16.1919 -16.1744 -15.9471 -13.6159 -13.4852 -13.0827 -12.8986 -12.5275 -12.5062 -12.1587 -12.1278 -11.8190 -10.5594 -10.5000 -10.4679 -10.4343 -10.4022 -10.3549 -10.2476 -10.1561 2.7477 3.7445 4.1450 4.2489 4.5241 5.1749 5.3665 6.1456 6.2406 7.4672 7.5750 7.9602 8.4268 8.8972 9.1025 9.2847 9.7007 10.3354 10.4927 20.9540 21.2736 21.8922 22.2809 23.0319 23.2790 23.5277 23.8034 24.0210 24.3417 24.9012 25.2525 25.4204 25.7878 26.0774 26.1936 26.4199 26.5631 27.0742 27.3034 27.4902 27.7255 28.0896 29.0290 29.3248 30.5461 30.6413 30.9602 31.2760 31.4707 31.5754 31.8160 31.9562 32.2037 32.5351 32.7597 32.9873 33.5494 33.8057 34.3017 34.8527 35.2822 37.3011 37.8177 39.1708 39.9598 46.2908 46.8150 46.9280 47.1819 47.7264 47.7933 47.8838 47.9629 48.0175 48.0689 48.1220 48.1570 48.1930 48.2184 48.2947 48.3589 48.3834 48.4214 48.4809 48.7017 48.7695 48.9466 49.0559 49.5485 49.8485 49.9660 51.3987 51.6474 52.5801 53.1627 53.3672 53.6727 53.7172 53.9083 54.5890 64.9816 67.4429 68.4250 68.5231 68.9510 69.5378 69.7892 71.3711 72.4866 72.6408 73.5327 73.6146 74.0250 74.6517 74.9327 75.2970 75.4652 78.3900 79.8057 686.3419 687.8423 691.2611 691.5559 692.7525 695.0291 695.8735 696.3338 698.6415 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892962 0.477676 0.476705 0.504348 0.474066 0.464897 -0.887748 0.477428 -0.916527 0.500881 0.477416 0.501308 -0.865981 0.473970 -0.942026 0.471584 -0.902501 0.465720 -0.902555 0.472228 0.477253 -0.888132 0.478045 0.480315 -0.903886 0.473222 0.480663 0.474592 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8930 0.5223 0.5233 0.4957 0.5259 0.5351 8.8877 0.5226 8.9165 0.4991 0.5226 0.4987 8.8660 0.5260 8.9420 0.5284 8.9025 0.5343 8.9026 0.5278 0.5227 8.8881 0.5220 0.5197 8.9039 0.5268 0.5193 0.5254 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8930 0.4777 0.4767 0.5043 0.4741 0.4649 -0.8877 0.4774 -0.9165 0.5009 0.4774 0.5013 -0.8660 0.4740 -0.9420 0.4716 -0.9025 0.4657 -0.9026 0.4722 0.4773 -0.8881 0.4780 0.4803 -0.9039 0.4732 0.4807 0.4746 1.7076 0.7574 0.7971 0.7679 0.7594 0.7687 1.7112 0.7916 1.6585 0.7775 0.7577 0.7765 1.6907 0.7595 1.6250 0.8040 1.6489 0.8032 1.6651 0.7616 0.7955 1.7123 0.7572 0.7888 1.6643 0.7610 0.7917 0.7971 1.7076 0.7574 0.7971 0.7679 0.7594 0.7687 1.7112 0.7916 1.6585 0.7775 0.7577 0.7765 1.6907 0.7595 1.6250 0.8040 1.6489 0.8032 1.6651 0.7616 0.7955 1.7123 0.7572 0.7888 1.6643 0.7610 0.7917 0.7971 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7554 0.6205 0.1448 0.1473 0.1737 0.4978 0.2713 0.7609 0.7697 0.6462 0.7560 0.1258 0.1462 0.1413 0.5528 0.5448 0.2233 0.2289 0.7611 0.1566 0.6459 0.6563 0.6774 0.7622 0.6478 0.7554 0.6400 0.1384 0.7610 0.6423 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010273650 -686.978049265475 -1.90227 0.37195 -1.53031 -2.08056 0.24779 -1.83277 -1.11411 0.00354 -1.11057 2.63330 6.69332 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6611,-.0663,-1.6065;-2.0472,-.2451,-2.4704;-2.4088,-.09,-.9566;1.7862,.5889,.3391;4.2889,-1.0118,-2.4104;-4.0711,-.9787,.104;-1.4465,-1.1711,1.9337;-.9387,-1.5436,1.1789;1.3481,1.5088,.6261;.7828,1.3293,1.4611;-1.5632,-1.8952,2.5577;.7153,1.7976,-.1283;3.5753,-.3653,-2.4181;4.0311,.4805,-2.3522;2.3073,-.6746,-.0459;2.7579,-.5738,-.9175;-3.506,-.2331,.3298;-2.885,-.5898,.9954;-.0417,1.0129,2.7048;-.7071,1.7047,2.7888;-.5506,.1977,2.4877;-.1051,-1.8872,-.3375;-.2115,-2.7799,-.6824;-.6419,-1.3028,-.92;-.2129,2.1803,-1.2646;-.8155,2.8572,-.9378;-.7813,1.3934,-1.4375;1.4997,-1.2094,-.2116; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.4165746421 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 2.384e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6611,-.0663,-1.6065;-2.0472,-.2451,-2.4704;-2.4088,-.09,-.9566;1.7862,.5889,.3391;4.2889,-1.0118,-2.4104;-4.0711,-.9787,.104;-1.4465,-1.1711,1.9337;-.9387,-1.5436,1.1789;1.3481,1.5088,.6261;.7828,1.3293,1.4611;-1.5632,-1.8952,2.5577;.7153,1.7976,-.1283;3.5753,-.3653,-2.4181;4.0311,.4805,-2.3522;2.3073,-.6746,-.0459;2.7579,-.5738,-.9175;-3.506,-.2331,.3298;-2.885,-.5898,.9954;-.0417,1.0129,2.7048;-.7071,1.7047,2.7888;-.5506,.1977,2.4877;-.1051,-1.8872,-.3375;-.2115,-2.7799,-.6824;-.6419,-1.3028,-.92;-.2129,2.1803,-1.2646;-.8155,2.8572,-.9378;-.7813,1.3934,-1.4375;1.4997,-1.2094,-.2116; 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 2027 GEPOL Volume 1050.5517 GEPOL Surface-area 844.2064 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04583403 608.41657464 -1295.46240867 -2145.43373674 849.97132807 -0.14373492 -1369.68524511 682.63941109 2.00645498 44.999999279933 44.999999279933 89.999998559867 -45.138994998287 -4.028652965687 -49.167647963974 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2497 -530.6401 -530.6316 -530.6216 -530.6048 -530.5304 -530.5283 -530.3107 -530.3053 -31.7587 -30.8923 -30.7028 -30.6911 -30.4841 -30.3096 -30.2652 -29.9772 -29.9317 -17.0782 -16.9493 -16.7393 -16.3849 -16.3428 -16.2974 -16.2234 -16.1866 -16.1736 -15.9446 -13.6111 -13.4813 -13.0797 -12.9028 -12.5276 -12.5066 -12.1622 -12.1288 -11.8226 -10.5587 -10.4971 -10.4728 -10.4345 -10.4015 -10.3548 -10.2482 -10.1520 2.7496 3.7437 4.1458 4.2469 4.5272 5.1739 5.3677 6.1423 6.2382 7.4729 7.5726 7.9622 8.4382 8.8933 9.1036 9.2938 9.7014 10.3340 10.4864 20.9573 21.2619 21.9111 22.2911 23.0301 23.2720 23.5212 23.8061 24.0213 24.3388 24.9079 25.2518 25.4094 25.7863 26.0761 26.1974 26.4123 26.5697 27.0747 27.3076 27.4953 27.7281 28.0911 29.0250 29.3297 30.5548 30.6350 30.9832 31.2863 31.4726 31.5777 31.8112 31.9452 32.2072 32.5360 32.7677 32.9793 33.5487 33.8027 34.2977 34.8448 35.2863 37.3049 37.8097 39.1836 39.9560 46.2975 46.8168 46.9242 47.1772 47.7245 47.7887 47.8851 47.9668 48.0169 48.0650 48.1212 48.1578 48.1976 48.2162 48.2983 48.3610 48.3811 48.4245 48.4787 48.7029 48.7706 48.9469 49.0535 49.5465 49.8486 49.9717 51.3875 51.6520 52.5787 53.1672 53.3579 53.6711 53.7149 53.8864 54.5822 64.9745 67.4643 68.4389 68.5240 68.9541 69.5470 69.7870 71.3676 72.4673 72.6406 73.5383 73.6251 74.0100 74.6619 74.9367 75.2857 75.4701 78.3795 79.7900 686.3438 687.8401 691.2702 691.5626 692.7626 695.0362 695.8838 696.3275 698.6346 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892931 0.477505 0.476633 0.504297 0.474119 0.464746 -0.887836 0.477586 -0.916400 0.501241 0.477521 0.501138 -0.865791 0.473957 -0.942083 0.471701 -0.902774 0.465778 -0.902227 0.472571 0.477607 -0.888050 0.478011 0.480188 -0.903960 0.472951 0.480122 0.474381 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8929 0.5225 0.5234 0.4957 0.5259 0.5353 8.8878 0.5224 8.9164 0.4988 0.5225 0.4989 8.8658 0.5260 8.9421 0.5283 8.9028 0.5342 8.9022 0.5274 0.5224 8.8881 0.5220 0.5198 8.9040 0.5270 0.5199 0.5256 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8929 0.4775 0.4766 0.5043 0.4741 0.4647 -0.8878 0.4776 -0.9164 0.5012 0.4775 0.5011 -0.8658 0.4740 -0.9421 0.4717 -0.9028 0.4658 -0.9022 0.4726 0.4776 -0.8881 0.4780 0.4802 -0.9040 0.4730 0.4801 0.4744 1.7075 0.7575 0.7971 0.7680 0.7593 0.7688 1.7114 0.7915 1.6586 0.7768 0.7576 0.7771 1.6911 0.7595 1.6249 0.8039 1.6485 0.8032 1.6658 0.7613 0.7952 1.7124 0.7572 0.7889 1.6640 0.7613 0.7922 0.7973 1.7075 0.7575 0.7971 0.7680 0.7593 0.7688 1.7114 0.7915 1.6586 0.7768 0.7576 0.7771 1.6911 0.7595 1.6249 0.8039 1.6485 0.8032 1.6658 0.7613 0.7952 1.7124 0.7572 0.7889 1.6640 0.7613 0.7922 0.7973 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7555 0.6206 0.1449 0.1469 0.1737 0.4982 0.2711 0.7609 0.7698 0.6455 0.7559 0.1264 0.1465 0.1418 0.5505 0.5468 0.2248 0.2275 0.7611 0.1570 0.6455 0.6569 0.6768 0.7619 0.6472 0.7554 0.6401 0.1380 0.7613 0.6432 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010273685 -686.978070090777 -1.90547 0.37678 -1.52869 -2.07910 0.24729 -1.83181 -1.11393 0.01483 -1.09910 2.62687 6.67697 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6549,-.0664,-1.6061;-2.0395,-.2477,-2.4702;-2.4048,-.0886,-.9589;1.7864,.5894,.3365;4.2844,-1.0098,-2.415;-4.0669,-.9818,.0988;-1.4511,-1.1711,1.9351;-.9382,-1.5445,1.1842;1.3488,1.5082,.6264;.7853,1.3279,1.4638;-1.5695,-1.8938,2.5605;.7141,1.7984,-.1251;3.571,-.3623,-2.4211;4.0255,.4842,-2.3541;2.3073,-.6749,-.0472;2.7544,-.576,-.9206;-3.5052,-.2333,.3246;-2.8852,-.5862,.9941;-.0406,1.01,2.7035;-.7036,1.7043,2.7889;-.553,.1968,2.4863;-.1061,-1.8897,-.3315;-.2138,-2.7826,-.6755;-.6403,-1.3057,-.9168;-.2125,2.186,-1.2642;-.8193,2.8578,-.9343;-.7757,1.3963,-1.4428;1.5003,-1.2115,-.2096; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.4042734663 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 2.385e-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 0.016 sec Total time needed 0.022 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6549,-.0664,-1.6061;-2.0395,-.2477,-2.4702;-2.4048,-.0886,-.9589;1.7864,.5894,.3365;4.2844,-1.0098,-2.415;-4.0669,-.9818,.0988;-1.4511,-1.1711,1.9351;-.9382,-1.5445,1.1842;1.3488,1.5082,.6264;.7853,1.3279,1.4638;-1.5695,-1.8938,2.5605;.7141,1.7984,-.1251;3.571,-.3623,-2.4211;4.0255,.4842,-2.3541;2.3073,-.6749,-.0472;2.7544,-.576,-.9206;-3.5052,-.2333,.3246;-2.8852,-.5862,.9941;-.0406,1.01,2.7035;-.7036,1.7043,2.7889;-.553,.1968,2.4863;-.1061,-1.8897,-.3315;-.2138,-2.7826,-.6755;-.6403,-1.3057,-.9168;-.2125,2.186,-1.2642;-.8193,2.8578,-.9343;-.7757,1.3963,-1.4428;1.5003,-1.2115,-.2096; 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 2030 GEPOL Volume 1050.5754 GEPOL Surface-area 844.3121 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04585221 608.40427347 -1295.45012567 -2145.41023484 849.96010917 -0.14369613 -1369.68054878 682.63469658 2.00646196 45.000001083530 45.000001083530 90.000002167060 -45.138376401300 -4.028592310587 -49.166968711887 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2507 -530.6399 -530.6332 -530.6216 -530.6032 -530.5345 -530.5265 -530.3097 -530.3056 -31.7582 -30.8915 -30.6986 -30.6900 -30.4813 -30.3045 -30.2658 -29.9776 -29.9289 -17.0758 -16.9538 -16.7346 -16.3830 -16.3395 -16.2950 -16.2207 -16.1879 -16.1710 -15.9418 -13.6090 -13.4815 -13.0800 -12.9003 -12.5265 -12.5074 -12.1640 -12.1272 -11.8233 -10.5598 -10.4934 -10.4748 -10.4332 -10.4009 -10.3530 -10.2495 -10.1482 2.7490 3.7409 4.1444 4.2444 4.5274 5.1732 5.3675 6.1387 6.2365 7.4740 7.5684 7.9583 8.4343 8.8892 9.0970 9.2945 9.6953 10.3281 10.4864 20.9577 21.2633 21.9045 22.2932 23.0300 23.2803 23.5206 23.8047 24.0221 24.3367 24.9119 25.2522 25.4064 25.7842 26.0671 26.1908 26.4092 26.5651 27.0736 27.3151 27.4890 27.7198 28.0975 29.0192 29.3340 30.5493 30.6332 30.9827 31.2876 31.4722 31.5760 31.8006 31.9438 32.2003 32.5250 32.7738 32.9747 33.5502 33.8053 34.2913 34.8478 35.2829 37.3040 37.8047 39.1839 39.9484 46.2973 46.8164 46.9253 47.1753 47.7337 47.7882 47.8830 47.9671 48.0153 48.0679 48.1192 48.1550 48.1995 48.2141 48.2995 48.3605 48.3796 48.4278 48.4794 48.7050 48.7700 48.9489 49.0562 49.5452 49.8486 49.9739 51.3846 51.6487 52.5735 53.1653 53.3527 53.6667 53.7125 53.8840 54.5897 64.9582 67.4502 68.4214 68.5203 68.9356 69.5333 69.7878 71.3616 72.4530 72.6162 73.5364 73.6232 74.0034 74.6528 74.9358 75.2795 75.4505 78.3566 79.7923 686.3445 687.8339 691.2640 691.5542 692.7515 695.0286 695.8800 696.3168 698.6302 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892851 0.477356 0.476498 0.504273 0.474188 0.464672 -0.887886 0.477715 -0.916345 0.501492 0.477594 0.500950 -0.865885 0.473983 -0.941935 0.471673 -0.902861 0.465833 -0.902180 0.472773 0.477751 -0.887967 0.477970 0.480056 -0.903850 0.472817 0.479896 0.474272 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8929 0.5226 0.5235 0.4957 0.5258 0.5353 8.8879 0.5223 8.9163 0.4985 0.5224 0.4990 8.8659 0.5260 8.9419 0.5283 8.9029 0.5342 8.9022 0.5272 0.5222 8.8880 0.5220 0.5199 8.9039 0.5272 0.5201 0.5257 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8929 0.4774 0.4765 0.5043 0.4742 0.4647 -0.8879 0.4777 -0.9163 0.5015 0.4776 0.5010 -0.8659 0.4740 -0.9419 0.4717 -0.9029 0.4658 -0.9022 0.4728 0.4778 -0.8880 0.4780 0.4801 -0.9039 0.4728 0.4799 0.4743 1.7076 0.7576 0.7972 0.7681 0.7593 0.7689 1.7115 0.7913 1.6587 0.7764 0.7576 0.7774 1.6909 0.7595 1.6250 0.8039 1.6484 0.8032 1.6660 0.7611 0.7951 1.7125 0.7572 0.7891 1.6641 0.7614 0.7924 0.7974 1.7076 0.7576 0.7972 0.7681 0.7593 0.7689 1.7115 0.7913 1.6587 0.7764 0.7576 0.7774 1.6909 0.7595 1.6250 0.8039 1.6484 0.8032 1.6660 0.7611 0.7951 1.7125 0.7572 0.7891 1.6641 0.7614 0.7924 0.7974 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7557 0.6208 0.1449 0.1465 0.1736 0.4984 0.2709 0.7608 0.7698 0.6453 0.7558 0.1265 0.1467 0.1419 0.5495 0.5476 0.2254 0.2270 0.7610 0.1570 0.6455 0.6573 0.6766 0.7617 0.6469 0.7555 0.6402 0.1378 0.7614 0.6438 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010273183 -686.978084295510 -1.90328 0.37881 -1.52446 -2.08474 0.24685 -1.83789 -1.10822 0.02159 -1.08663 2.62347 6.66833 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6549,-.0664,-1.6061;-2.0395,-.2477,-2.4702;-2.4048,-.0886,-.9589;1.7864,.5894,.3365;4.2844,-1.0098,-2.415;-4.0669,-.9818,.0988;-1.4511,-1.1711,1.9351;-.9382,-1.5445,1.1842;1.3488,1.5082,.6264;.7853,1.3279,1.4638;-1.5695,-1.8938,2.5605;.7141,1.7984,-.1251;3.571,-.3623,-2.4211;4.0255,.4842,-2.3541;2.3073,-.6749,-.0472;2.7544,-.576,-.9206;-3.5052,-.2333,.3246;-2.8852,-.5862,.9941;-.0406,1.01,2.7035;-.7036,1.7043,2.7889;-.553,.1968,2.4863;-.1061,-1.8897,-.3315;-.2138,-2.7826,-.6755;-.6403,-1.3057,-.9168;-.2125,2.186,-1.2642;-.8193,2.8578,-.9343;-.7757,1.3963,-1.4428;1.5003,-1.2115,-.2096; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.4042734663 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 2.385e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.027 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6549,-.0664,-1.6061;-2.0395,-.2477,-2.4702;-2.4048,-.0886,-.9589;1.7864,.5894,.3365;4.2844,-1.0098,-2.415;-4.0669,-.9818,.0988;-1.4511,-1.1711,1.9351;-.9382,-1.5445,1.1842;1.3488,1.5082,.6264;.7853,1.3279,1.4638;-1.5695,-1.8938,2.5605;.7141,1.7984,-.1251;3.571,-.3623,-2.4211;4.0255,.4842,-2.3541;2.3073,-.6749,-.0472;2.7544,-.576,-.9206;-3.5052,-.2333,.3246;-2.8852,-.5862,.9941;-.0406,1.01,2.7035;-.7036,1.7043,2.7889;-.553,.1968,2.4863;-.1061,-1.8897,-.3315;-.2138,-2.7826,-.6755;-.6403,-1.3057,-.9168;-.2125,2.186,-1.2642;-.8193,2.8578,-.9343;-.7757,1.3963,-1.4428;1.5003,-1.2115,-.2096; 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 2030 GEPOL Volume 1050.5754 GEPOL Surface-area 844.3121 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04586476 608.40427347 -1295.45013823 -2145.41090343 849.96076520 -0.14369574 -1369.68140667 682.63554191 2.00646073 45.000001082926 45.000001082926 90.000002165852 -45.138399616362 -4.028593010773 -49.166992627135 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2510 -530.6398 -530.6333 -530.6238 -530.6041 -530.5348 -530.5279 -530.3120 -530.3053 -31.7584 -30.8917 -30.6993 -30.6903 -30.4818 -30.3052 -30.2662 -29.9777 -29.9293 -17.0760 -16.9541 -16.7348 -16.3832 -16.3395 -16.2953 -16.2210 -16.1888 -16.1713 -15.9423 -13.6093 -13.4817 -13.0803 -12.9008 -12.5269 -12.5076 -12.1644 -12.1276 -11.8236 -10.5598 -10.4939 -10.4751 -10.4337 -10.4013 -10.3533 -10.2496 -10.1491 2.7488 3.7404 4.1442 4.2442 4.5272 5.1730 5.3672 6.1384 6.2362 7.4736 7.5684 7.9581 8.4340 8.8890 9.0969 9.2945 9.6954 10.3278 10.4863 20.9574 21.2630 21.9045 22.2931 23.0297 23.2799 23.5203 23.8045 24.0219 24.3366 24.9119 25.2519 25.4063 25.7840 26.0667 26.1905 26.4088 26.5647 27.0734 27.3152 27.4886 27.7195 28.0971 29.0189 29.3339 30.5491 30.6330 30.9825 31.2872 31.4717 31.5756 31.8001 31.9434 32.1998 32.5248 32.7735 32.9744 33.5500 33.8050 34.2910 34.8477 35.2827 37.3039 37.8045 39.1839 39.9482 46.2970 46.8162 46.9251 47.1751 47.7332 47.7879 47.8828 47.9669 48.0151 48.0676 48.1188 48.1549 48.1994 48.2136 48.2991 48.3600 48.3793 48.4274 48.4793 48.7046 48.7697 48.9483 49.0557 49.5449 49.8484 49.9738 51.3845 51.6484 52.5733 53.1651 53.3524 53.6665 53.7123 53.8836 54.5895 64.9576 67.4498 68.4211 68.5198 68.9354 69.5332 69.7877 71.3617 72.4523 72.6159 73.5360 73.6229 74.0033 74.6526 74.9356 75.2793 75.4506 78.3563 79.7921 686.3437 687.8326 691.2632 691.5536 692.7503 695.0281 695.8793 696.3167 698.6300 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892849 0.477347 0.476497 0.504275 0.474194 0.464675 -0.887883 0.477714 -0.916338 0.501498 0.477604 0.500946 -0.865919 0.474003 -0.941924 0.471671 -0.902890 0.465847 -0.902187 0.472792 0.477756 -0.887961 0.477966 0.480048 -0.903862 0.472807 0.479900 0.474270 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8928 0.5227 0.5235 0.4957 0.5258 0.5353 8.8879 0.5223 8.9163 0.4985 0.5224 0.4991 8.8659 0.5260 8.9419 0.5283 8.9029 0.5342 8.9022 0.5272 0.5222 8.8880 0.5220 0.5200 8.9039 0.5272 0.5201 0.5257 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8928 0.4773 0.4765 0.5043 0.4742 0.4647 -0.8879 0.4777 -0.9163 0.5015 0.4776 0.5009 -0.8659 0.4740 -0.9419 0.4717 -0.9029 0.4658 -0.9022 0.4728 0.4778 -0.8880 0.4780 0.4800 -0.9039 0.4728 0.4799 0.4743 1.7076 0.7576 0.7972 0.7681 0.7593 0.7689 1.7116 0.7913 1.6587 0.7764 0.7576 0.7774 1.6909 0.7595 1.6251 0.8039 1.6484 0.8031 1.6660 0.7611 0.7951 1.7125 0.7572 0.7891 1.6640 0.7614 0.7924 0.7974 1.7076 0.7576 0.7972 0.7681 0.7593 0.7689 1.7116 0.7913 1.6587 0.7764 0.7576 0.7774 1.6909 0.7595 1.6251 0.8039 1.6484 0.8031 1.6660 0.7611 0.7951 1.7125 0.7572 0.7891 1.6640 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