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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4561,-.1161,.7811;2.6063,.7359,.3152;3.3147,-.3868,1.1224;-3.3155,-.8675,-1.2603;-2.2848,-.8315,.6086;1.5748,-.9673,-.6385;2.5256,2.2184,-.6393;2.37,1.8344,-1.5081;-.0446,2.525,.2266;-.0574,1.8939,.9877;1.6308,2.4734,-.336;-.4812,3.3284,.5271;-1.7668,-1.2372,1.351;-2.4186,-1.4961,2.0131;-3.0039,-.1271,-.7273;-2.193,.1941,-1.1958;1.0101,-1.3308,-1.3418;.4962,-2.036,-.8963;-.7242,.7356,-1.8489;-.5063,1.4189,-1.1918;-.0989,-.0009,-1.6695;-.4471,-3.2399,.0519;-.9613,-2.5823,.5681;-1.0704,-3.5988,-.5858;.1097,.6601,2.1484;.9509,.2977,1.8168;-.5613,-.0077,1.906; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.1063562830 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 3.165e-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 0.012 sec Total time needed 0.021 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4561,-.1161,.7811;2.6063,.7359,.3152;3.3147,-.3868,1.1224;-3.3155,-.8675,-1.2603;-2.2848,-.8315,.6086;1.5748,-.9673,-.6385;2.5256,2.2184,-.6393;2.37,1.8344,-1.5081;-.0446,2.525,.2266;-.0574,1.8939,.9877;1.6308,2.4734,-.336;-.4812,3.3284,.5271;-1.7668,-1.2372,1.351;-2.4186,-1.4961,2.0131;-3.0039,-.1271,-.7273;-2.193,.1941,-1.1958;1.0101,-1.3308,-1.3418;.4962,-2.036,-.8963;-.7242,.7356,-1.8489;-.5063,1.4189,-1.1918;-.0989,-.0009,-1.6695;-.4471,-3.2399,.0519;-.9613,-2.5823,.5681;-1.0704,-3.5988,-.5858;.1097,.6601,2.1484;.9509,.2977,1.8168;-.5613,-.0077,1.906; 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 1949 GEPOL Volume 1046.0694 GEPOL Surface-area 835.1485 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59154105 606.10635628 -1292.69789734 -2154.58473606 861.88683873 -0.07350995 -1368.87497839 682.28343734 2.00631424 45.000014146408 45.000014146408 90.000028292817 -45.102493072430 -4.023053593055 -49.125546665485 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3601 -530.2863 -530.2664 -530.1173 -530.0649 -529.9915 -529.8766 -529.7562 -529.7330 -30.5621 -30.4255 -30.1932 -30.0413 -29.9941 -29.9460 -29.5878 -29.5485 -29.3575 -16.3181 -16.1742 -16.1115 -15.8729 -15.8272 -15.8078 -15.7313 -15.6330 -15.5255 -13.3330 -13.1162 -12.9455 -12.4844 -12.2473 -11.9176 -11.9045 -11.8049 -11.3060 -10.1995 -10.1780 -10.1399 -10.0292 -9.9897 -9.9058 -9.8595 -9.7508 -9.6669 2.7437 3.7697 4.4497 4.8263 5.1011 5.2026 6.0864 6.5502 7.2655 7.9789 8.3192 8.7760 8.9846 9.2417 9.5359 9.6782 9.8772 10.0533 22.4988 22.7122 22.7847 23.1574 23.5100 23.6289 24.1661 24.3491 24.7259 25.1617 25.2727 25.5634 25.7720 26.4666 26.5024 26.7661 27.1580 27.3727 27.5548 28.1110 28.1996 28.3647 29.0122 29.3030 29.9001 30.4930 30.8649 31.2393 31.6278 31.8477 32.0790 32.2450 32.6622 32.9290 33.1393 33.3263 33.7192 34.0247 34.7509 35.3899 36.2231 37.0217 39.0268 39.4543 40.3055 46.6990 47.4678 47.9367 48.1455 48.1856 48.3451 48.3811 48.4217 48.4867 48.5088 48.5992 48.6472 48.6661 48.6966 48.7475 48.7823 48.8946 48.9851 49.0209 49.0779 49.1436 49.3328 49.4505 49.5415 50.1560 50.9553 51.6643 52.3900 53.1009 53.3555 53.7457 54.0261 54.7555 55.0150 55.0744 55.9011 67.8451 68.4346 68.9826 69.1194 69.4783 70.0044 70.1526 70.3509 71.4840 73.6357 74.2036 74.4124 74.7001 74.8775 75.0494 75.2876 75.7783 75.9141 687.4354 688.6560 689.6847 693.0167 693.9512 695.1871 695.6425 696.1434 696.7086 -0.0000000 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 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 -0.896560 0.464619 0.469009 0.458908 0.471957 0.447574 -0.909643 0.458213 -0.902573 0.466968 0.463866 0.469966 -0.897642 0.469956 -0.917657 0.461501 -0.948445 0.447399 -0.951737 0.453258 0.449711 -0.915265 0.461753 0.456839 -0.941941 0.452630 0.457335 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 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 8.8966 0.5354 0.5310 0.5411 0.5280 0.5524 8.9096 0.5418 8.9026 0.5330 0.5361 0.5300 8.8976 0.5300 8.9177 0.5385 8.9484 0.5526 8.9517 0.5467 0.5503 8.9153 0.5382 0.5432 8.9419 0.5474 0.5427 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 -0.8966 0.4646 0.4690 0.4589 0.4720 0.4476 -0.9096 0.4582 -0.9026 0.4670 0.4639 0.4700 -0.8976 0.4700 -0.9177 0.4615 -0.9484 0.4474 -0.9517 0.4533 0.4497 -0.9153 0.4618 0.4568 -0.9419 0.4526 0.4573 1.6822 0.8070 0.7657 0.7738 0.8031 0.8217 1.6350 0.7758 1.6799 0.8082 0.8081 0.7650 1.6939 0.7638 1.6266 0.8151 1.5862 0.8281 1.5887 0.8164 0.8279 1.6235 0.8110 0.7757 1.6027 0.8155 0.8146 1.6822 0.8070 0.7657 0.7738 0.8031 0.8217 1.6350 0.7758 1.6799 0.8082 0.8081 0.7650 1.6939 0.7638 1.6266 0.8151 1.5862 0.8281 1.5887 0.8164 0.8279 1.6235 0.8110 0.7757 1.6027 0.8155 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6471 0.7634 0.1195 0.1178 0.1583 0.7744 0.6176 0.1811 0.7009 0.7736 0.6717 0.6273 0.1359 0.7616 0.1168 0.1776 0.7622 0.1418 0.1309 0.6388 0.1764 0.6789 0.1613 0.1508 0.6961 0.6660 0.6672 0.7768 0.6980 0.6838 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 22 12 26 14 15 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010520057 -686.522833482868 -1.02767 -0.05267 -1.08034 -0.64453 0.09473 -0.54980 0.48238 0.25803 0.74041 1.42043 3.61045 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.454,-.1171,.7786;2.6048,.7339,.3098;3.3127,-.3894,1.1169;-3.3129,-.8716,-1.2599;-2.2825,-.822,.6134;1.5782,-.9687,-.6366;2.5265,2.2167,-.6339;2.3746,1.8392,-1.5069;-.0493,2.5223,.2259;-.0572,1.893,.9895;1.6297,2.4699,-.3311;-.4864,3.3252,.5255;-1.7673,-1.2366,1.3534;-2.4187,-1.4947,2.0139;-3.0031,-.1309,-.7288;-2.1916,.1904,-1.1962;1.0136,-1.3297,-1.3418;.4943,-2.0305,-.8967;-.7254,.7339,-1.8481;-.5012,1.4178,-1.1927;-.0988,-.0031,-1.671;-.447,-3.2356,.0495;-.9628,-2.5805,.5661;-1.0739,-3.5962,-.5843;.1104,.6602,2.1499;.9509,.301,1.813;-.5612,-.0072,1.9069; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.3042693598 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 3.161e-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 0.008 sec Total time needed 0.017 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.454,-.1171,.7786;2.6048,.7339,.3098;3.3127,-.3894,1.1169;-3.3129,-.8716,-1.2599;-2.2825,-.822,.6134;1.5782,-.9687,-.6366;2.5265,2.2167,-.6339;2.3746,1.8392,-1.5069;-.0493,2.5223,.2259;-.0572,1.893,.9895;1.6297,2.4699,-.3311;-.4864,3.3252,.5255;-1.7673,-1.2366,1.3534;-2.4187,-1.4947,2.0139;-3.0031,-.1309,-.7288;-2.1916,.1904,-1.1962;1.0136,-1.3297,-1.3418;.4943,-2.0305,-.8967;-.7254,.7339,-1.8481;-.5012,1.4178,-1.1927;-.0988,-.0031,-1.671;-.447,-3.2356,.0495;-.9628,-2.5805,.5661;-1.0739,-3.5962,-.5843;.1104,.6602,2.1499;.9509,.301,1.813;-.5612,-.0072,1.9069; 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 1948 GEPOL Volume 1045.4769 GEPOL Surface-area 834.5178 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59165181 606.30426936 -1292.89592117 -2154.97329070 862.07736954 -0.07350416 -1368.87715389 682.28550208 2.00631136 45.000019127312 45.000019127312 90.000038254624 -45.102871502155 -4.023214657356 -49.126086159511 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3501 -530.2843 -530.2662 -530.1311 -530.0511 -530.0012 -529.8782 -529.7600 -529.7221 -30.5643 -30.4280 -30.1952 -30.0438 -29.9966 -29.9431 -29.5885 -29.5485 -29.3524 -16.3239 -16.1851 -16.1135 -15.8691 -15.8224 -15.8033 -15.7337 -15.6287 -15.5196 -13.3332 -13.1188 -12.9542 -12.4828 -12.2547 -11.9138 -11.9068 -11.8054 -11.3058 -10.2006 -10.1772 -10.1428 -10.0331 -9.9836 -9.9086 -9.8600 -9.7458 -9.6639 2.7465 3.7722 4.4557 4.8306 5.1118 5.2055 6.0869 6.5558 7.2795 7.9801 8.3213 8.7886 8.9888 9.2517 9.5412 9.6755 9.8786 10.0591 22.4919 22.7167 22.7948 23.1614 23.5014 23.6178 24.1644 24.3489 24.7141 25.1616 25.2740 25.5629 25.7754 26.4589 26.5220 26.7710 27.1522 27.3729 27.5598 28.1268 28.2035 28.3659 29.0148 29.3167 29.9079 30.5097 30.8762 31.2584 31.6594 31.8458 32.0891 32.2378 32.6670 32.9339 33.1461 33.3359 33.7179 34.0409 34.7446 35.3911 36.2294 37.0325 39.0449 39.4584 40.3025 46.6957 47.4635 47.9322 48.1471 48.1907 48.3456 48.3799 48.4213 48.4845 48.5043 48.5987 48.6457 48.6648 48.6957 48.7473 48.7800 48.8908 48.9914 49.0244 49.0837 49.1453 49.3273 49.4435 49.5383 50.1547 50.9719 51.6843 52.3808 53.1029 53.3465 53.7234 54.0356 54.7465 55.0111 55.0753 55.9092 67.8339 68.4380 68.9974 69.1559 69.5329 70.0329 70.2168 70.3841 71.5162 73.6401 74.2230 74.4275 74.7510 74.8808 75.0624 75.2684 75.7526 75.8843 687.4335 688.6684 689.6958 693.0271 693.9849 695.2113 695.6536 696.1501 696.7201 -0.0000000 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 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 -0.896798 0.464931 0.468974 0.458774 0.472031 0.447616 -0.909323 0.458479 -0.902610 0.466960 0.463966 0.470004 -0.897701 0.469866 -0.917955 0.461628 -0.948826 0.447391 -0.951854 0.453337 0.449629 -0.915126 0.461725 0.456835 -0.942016 0.452718 0.457347 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 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 8.8968 0.5351 0.5310 0.5412 0.5280 0.5524 8.9093 0.5415 8.9026 0.5330 0.5360 0.5300 8.8977 0.5301 8.9180 0.5384 8.9488 0.5526 8.9519 0.5467 0.5504 8.9151 0.5383 0.5432 8.9420 0.5473 0.5427 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 -0.8968 0.4649 0.4690 0.4588 0.4720 0.4476 -0.9093 0.4585 -0.9026 0.4670 0.4640 0.4700 -0.8977 0.4699 -0.9180 0.4616 -0.9488 0.4474 -0.9519 0.4533 0.4496 -0.9151 0.4617 0.4568 -0.9420 0.4527 0.4573 1.6823 0.8067 0.7657 0.7740 0.8030 0.8218 1.6358 0.7755 1.6798 0.8082 0.8079 0.7650 1.6938 0.7639 1.6261 0.8150 1.5858 0.8281 1.5888 0.8164 0.8279 1.6238 0.8110 0.7757 1.6027 0.8155 0.8146 1.6823 0.8067 0.7657 0.7740 0.8030 0.8218 1.6358 0.7755 1.6798 0.8082 0.8079 0.7650 1.6938 0.7639 1.6261 0.8150 1.5858 0.8281 1.5888 0.8164 0.8279 1.6238 0.8110 0.7757 1.6027 0.8155 0.8146 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6458 0.7634 0.1204 0.1181 0.1593 0.7745 0.6176 0.1809 0.7002 0.7733 0.6714 0.6270 0.1359 0.7616 0.1169 0.1779 0.7622 0.1417 0.1309 0.6383 0.1768 0.6788 0.1615 0.1508 0.6958 0.6658 0.6675 0.7769 0.6977 0.6838 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 22 12 26 14 15 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010528066 -686.522863320929 -1.02121 -0.04877 -1.06998 -0.63249 0.09788 -0.53461 0.47479 0.25785 0.73264 1.40265 3.56524 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4491,-.121,.7691;2.5991,.735,.3066;3.3074,-.3955,1.1047;-3.3091,-.8749,-1.2581;-2.2826,-.8281,.6121;1.5848,-.9677,-.6377;2.5283,2.2129,-.6229;2.3818,1.8442,-1.5012;-.0544,2.5175,.2232;-.0658,1.8861,.9861;1.6293,2.4668,-.3227;-.495,3.3185,.5214;-1.7678,-1.229,1.3602;-2.4175,-1.489,2.019;-2.9983,-.1346,-.7297;-2.1865,.1859,-1.1975;1.0186,-1.3276,-1.3434;.4989,-2.0267,-.897;-.7248,.7304,-1.8486;-.5018,1.4147,-1.1919;-.096,-.005,-1.6677;-.4494,-3.2272,.0468;-.9634,-2.5735,.5659;-1.0839,-3.5833,-.5829;.1148,.6625,2.1495;.9535,.3025,1.8092;-.5595,-.004,1.9104; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.8633752707 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 3.151e-02 Time for diagonalization 0.008 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 0.029 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4491,-.121,.7691;2.5991,.735,.3066;3.3074,-.3955,1.1047;-3.3091,-.8749,-1.2581;-2.2826,-.8281,.6121;1.5848,-.9677,-.6377;2.5283,2.2129,-.6229;2.3818,1.8442,-1.5012;-.0544,2.5175,.2232;-.0658,1.8861,.9861;1.6293,2.4668,-.3227;-.495,3.3185,.5214;-1.7678,-1.229,1.3602;-2.4175,-1.489,2.019;-2.9983,-.1346,-.7297;-2.1865,.1859,-1.1975;1.0186,-1.3276,-1.3434;.4989,-2.0267,-.897;-.7248,.7304,-1.8486;-.5018,1.4147,-1.1919;-.096,-.005,-1.6677;-.4494,-3.2272,.0468;-.9634,-2.5735,.5659;-1.0839,-3.5833,-.5829;.1148,.6625,2.1495;.9535,.3025,1.8092;-.5595,-.004,1.9104; 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 1947 GEPOL Volume 1044.8947 GEPOL Surface-area 833.3474 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59188849 606.86337527 -1293.45526376 -2156.08956948 862.63430572 -0.07360963 -1368.88002777 682.28813927 2.00630782 45.000017100656 45.000017100656 90.000034201313 -45.103314768325 -4.023597921139 -49.126912689464 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3423 -530.2780 -530.2656 -530.1468 -530.0430 -530.0083 -529.8774 -529.7570 -529.7101 -30.5682 -30.4320 -30.1958 -30.0465 -29.9976 -29.9412 -29.5870 -29.5445 -29.3423 -16.3277 -16.1995 -16.1162 -15.8621 -15.8160 -15.8002 -15.7368 -15.6176 -15.5124 -13.3381 -13.1198 -12.9654 -12.4836 -12.2643 -11.9130 -11.9021 -11.8083 -11.3014 -10.1985 -10.1732 -10.1387 -10.0358 -9.9861 -9.9123 -9.8592 -9.7379 -9.6589 2.7537 3.7747 4.4663 4.8361 5.1284 5.2088 6.0936 6.5658 7.3030 7.9880 8.3196 8.8125 9.0002 9.2669 9.5630 9.6878 9.8866 10.0750 22.4778 22.7095 22.7887 23.1543 23.5023 23.5920 24.1734 24.3501 24.6966 25.1504 25.2589 25.5565 25.7834 26.4425 26.5246 26.7778 27.1691 27.3683 27.5694 28.1505 28.2135 28.3758 29.0222 29.3373 29.9340 30.5471 30.9023 31.2903 31.6471 31.8522 32.1118 32.2753 32.6687 32.9477 33.1426 33.3714 33.7355 34.0744 34.7493 35.4009 36.2376 37.0655 39.0399 39.4676 40.3252 46.7012 47.4769 47.9477 48.1544 48.1929 48.3413 48.3778 48.4218 48.4777 48.5020 48.5965 48.6465 48.6678 48.6956 48.7422 48.7786 48.8901 48.9980 49.0302 49.0841 49.1529 49.3269 49.4293 49.5449 50.1499 50.9698 51.6836 52.3690 53.1058 53.3220 53.6994 54.0352 54.7168 54.9872 55.0808 55.9053 67.7990 68.4572 69.0129 69.2373 69.5964 70.0987 70.2962 70.4183 71.5952 73.6546 74.2435 74.4365 74.7229 74.9306 75.0955 75.2651 75.7391 75.9650 687.4473 688.6846 689.7142 693.0481 694.0545 695.2391 695.7062 696.1720 696.7701 0.0000000 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 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 -0.897189 0.465559 0.468872 0.458737 0.472025 0.448025 -0.908768 0.458939 -0.902687 0.467077 0.464217 0.470017 -0.898018 0.469817 -0.918298 0.461661 -0.949743 0.447306 -0.952154 0.453352 0.449442 -0.914533 0.461402 0.456757 -0.942175 0.452771 0.457591 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 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 8.8972 0.5344 0.5311 0.5413 0.5280 0.5520 8.9088 0.5411 8.9027 0.5329 0.5358 0.5300 8.8980 0.5302 8.9183 0.5383 8.9497 0.5527 8.9522 0.5466 0.5506 8.9145 0.5386 0.5432 8.9422 0.5472 0.5424 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 -0.8972 0.4656 0.4689 0.4587 0.4720 0.4480 -0.9088 0.4589 -0.9027 0.4671 0.4642 0.4700 -0.8980 0.4698 -0.9183 0.4617 -0.9497 0.4473 -0.9522 0.4534 0.4494 -0.9145 0.4614 0.4568 -0.9422 0.4528 0.4576 1.6828 0.8061 0.7658 0.7739 0.8030 0.8217 1.6372 0.7751 1.6800 0.8080 0.8075 0.7649 1.6932 0.7639 1.6257 0.8151 1.5852 0.8282 1.5887 0.8163 0.8281 1.6246 0.8112 0.7757 1.6028 0.8156 0.8144 1.6828 0.8061 0.7658 0.7739 0.8030 0.8217 1.6372 0.7751 1.6800 0.8080 0.8075 0.7649 1.6932 0.7639 1.6257 0.8151 1.5852 0.8282 1.5887 0.8163 0.8281 1.6246 0.8112 0.7757 1.6028 0.8156 0.8144 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6430 0.7634 0.1226 0.1185 0.1614 0.7744 0.6172 0.1813 0.6980 0.7729 0.6709 0.6260 0.1360 0.7615 0.1177 0.1787 0.7622 0.1413 0.1312 0.6373 0.1778 0.6791 0.1623 0.1506 0.6952 0.6652 0.6682 0.7771 0.6973 0.6832 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 22 12 26 14 15 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010548213 -686.522887084185 -1.03094 -0.04085 -1.07179 -0.63374 0.10409 -0.52965 0.47454 0.25813 0.73267 1.40216 3.56401 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4465,-.1216,.766;2.598,.7338,.302;3.305,-.3985,1.1001;-3.3054,-.8799,-1.2577;-2.2828,-.8212,.6161;1.5859,-.9662,-.6371;2.5273,2.2129,-.6176;2.3839,1.8458,-1.4968;-.0573,2.5137,.2218;-.0635,1.886,.9878;1.6276,2.467,-.3207;-.499,3.315,.5181;-1.7687,-1.2268,1.362;-2.4185,-1.4866,2.0217;-2.9965,-.1372,-.7305;-2.1846,.1844,-1.198;1.0217,-1.3267,-1.3444;.5004,-2.0254,-.8989;-.7241,.7278,-1.8488;-.5024,1.4115,-1.191;-.0938,-.0065,-1.669;-.451,-3.2242,.0455;-.9635,-2.5702,.566;-1.087,-3.5773,-.5843;.1156,.6626,2.1492;.9546,.3023,1.8096;-.5584,-.0046,1.911; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.1221547264 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 3.145e-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 0.014 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4465,-.1216,.766;2.598,.7338,.302;3.305,-.3985,1.1001;-3.3054,-.8799,-1.2577;-2.2828,-.8212,.6161;1.5859,-.9662,-.6371;2.5273,2.2129,-.6176;2.3839,1.8458,-1.4968;-.0573,2.5137,.2218;-.0635,1.886,.9878;1.6276,2.467,-.3207;-.499,3.315,.5181;-1.7687,-1.2268,1.362;-2.4185,-1.4866,2.0217;-2.9965,-.1372,-.7305;-2.1846,.1844,-1.198;1.0217,-1.3267,-1.3444;.5004,-2.0254,-.8989;-.7241,.7278,-1.8488;-.5024,1.4115,-1.191;-.0938,-.0065,-1.669;-.451,-3.2242,.0455;-.9635,-2.5702,.566;-1.087,-3.5773,-.5843;.1156,.6626,2.1492;.9546,.3023,1.8096;-.5584,-.0046,1.911; 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 1943 GEPOL Volume 1044.5093 GEPOL Surface-area 832.7033 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59193447 607.12215473 -1293.71408920 -2156.61259198 862.89850279 -0.07353888 -1368.87979063 682.28785616 2.00630830 45.000018849192 45.000018849192 90.000037698385 -45.103448354261 -4.023754556113 -49.127202910374 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3327 -530.2753 -530.2623 -530.1624 -530.0326 -530.0075 -529.8793 -529.7602 -529.7033 -30.5682 -30.4303 -30.1939 -30.0415 -29.9950 -29.9486 -29.5810 -29.5430 -29.3375 -16.3279 -16.1950 -16.1161 -15.8584 -15.8177 -15.8027 -15.7379 -15.6172 -15.5086 -13.3405 -13.1201 -12.9671 -12.4842 -12.2655 -11.9135 -11.8988 -11.8081 -11.2988 -10.1963 -10.1715 -10.1359 -10.0440 -9.9774 -9.9112 -9.8585 -9.7355 -9.6546 2.7562 3.7745 4.4695 4.8342 5.1350 5.2072 6.0970 6.5669 7.3130 7.9930 8.3222 8.8196 9.0066 9.2746 9.5741 9.6959 9.8923 10.0844 22.4718 22.7112 22.7861 23.1456 23.4941 23.5870 24.1731 24.3480 24.6860 25.1411 25.2551 25.5471 25.7818 26.4385 26.5298 26.7783 27.1683 27.3679 27.5650 28.1552 28.2139 28.3714 29.0128 29.3403 29.9547 30.5618 30.9126 31.3051 31.6622 31.8521 32.1224 32.2876 32.6658 32.9403 33.1395 33.3811 33.7379 34.0910 34.7532 35.4040 36.2468 37.0792 39.0325 39.4718 40.3310 46.7094 47.4787 47.9532 48.1612 48.1873 48.3434 48.3822 48.4229 48.4767 48.5043 48.5988 48.6507 48.6696 48.6966 48.7434 48.7743 48.8926 48.9992 49.0313 49.0840 49.1539 49.3191 49.4287 49.5462 50.1463 50.9766 51.6823 52.3660 53.1019 53.3189 53.6949 54.0366 54.7072 54.9813 55.0763 55.9095 67.8050 68.4509 69.0099 69.2350 69.6099 70.1084 70.3147 70.4204 71.6325 73.6517 74.2928 74.4378 74.7489 74.9341 75.1153 75.2897 75.7606 75.9781 687.4545 688.6938 689.7262 693.0575 694.0809 695.2522 695.7239 696.1843 696.7892 -0.0000000 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 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 -0.897230 0.465749 0.468880 0.458739 0.471939 0.448108 -0.908637 0.459111 -0.902680 0.467141 0.464285 0.470019 -0.897970 0.469859 -0.918337 0.461662 -0.949981 0.447246 -0.952454 0.453420 0.449401 -0.914515 0.461319 0.456709 -0.942221 0.452845 0.457593 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 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 8.8972 0.5343 0.5311 0.5413 0.5281 0.5519 8.9086 0.5409 8.9027 0.5329 0.5357 0.5300 8.8980 0.5301 8.9183 0.5383 8.9500 0.5528 8.9525 0.5466 0.5506 8.9145 0.5387 0.5433 8.9422 0.5472 0.5424 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 -0.8972 0.4657 0.4689 0.4587 0.4719 0.4481 -0.9086 0.4591 -0.9027 0.4671 0.4643 0.4700 -0.8980 0.4699 -0.9183 0.4617 -0.9500 0.4472 -0.9525 0.4534 0.4494 -0.9145 0.4613 0.4567 -0.9422 0.4528 0.4576 1.6831 0.8059 0.7658 0.7740 0.8031 0.8218 1.6376 0.7749 1.6802 0.8079 0.8075 0.7650 1.6933 0.7639 1.6256 0.8151 1.5850 0.8282 1.5884 0.8163 0.8282 1.6245 0.8113 0.7758 1.6028 0.8156 0.8144 1.6831 0.8059 0.7658 0.7740 0.8031 0.8218 1.6376 0.7749 1.6802 0.8079 0.8075 0.7650 1.6933 0.7639 1.6256 0.8151 1.5850 0.8282 1.5884 0.8163 0.8282 1.6245 0.8113 0.7758 1.6028 0.8156 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6422 0.7634 0.1235 0.1186 0.1621 0.7744 0.6171 0.1815 0.6972 0.7727 0.6708 0.6256 0.1361 0.7615 0.1181 0.1790 0.7622 0.1413 0.1314 0.6370 0.1781 0.6793 0.1627 0.1504 0.6948 0.6649 0.6683 0.7772 0.6971 0.6830 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 22 12 26 14 15 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010556896 -686.522833754531 -1.02412 -0.03853 -1.06265 -0.62537 0.10680 -0.51857 0.47648 0.25938 0.73586 1.39270 3.53997 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4453,-.1235,.7622;2.5958,.7345,.302;3.3039,-.4004,1.0966;-3.3046,-.8826,-1.2577;-2.2828,-.8175,.6187;1.588,-.9658,-.6387;2.5268,2.2136,-.6142;2.3826,1.8488,-1.4937;-.0575,2.5111,.2213;-.0657,1.8822,.9861;1.6278,2.4672,-.3169;-.5012,3.3118,.5173;-1.7693,-1.2238,1.3646;-2.4204,-1.4838,2.0244;-2.9945,-.1394,-.7306;-2.1817,.1805,-1.1983;1.0239,-1.3263,-1.3464;.4997,-2.0232,-.901;-.7229,.7261,-1.8485;-.4993,1.4099,-1.1918;-.0921,-.0083,-1.6715;-.4524,-3.2203,.0453;-.9642,-2.5663,.567;-1.0881,-3.5742,-.5839;.1169,.6623,2.1498;.9543,.301,1.807;-.5587,-.0037,1.9129; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.3145079991 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 3.140e-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 0.008 sec Total time needed 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4453,-.1235,.7622;2.5958,.7345,.302;3.3039,-.4004,1.0966;-3.3046,-.8826,-1.2577;-2.2828,-.8175,.6187;1.588,-.9658,-.6387;2.5268,2.2136,-.6142;2.3826,1.8488,-1.4937;-.0575,2.5111,.2213;-.0657,1.8822,.9861;1.6278,2.4672,-.3169;-.5012,3.3118,.5173;-1.7693,-1.2238,1.3646;-2.4204,-1.4838,2.0244;-2.9945,-.1394,-.7306;-2.1817,.1805,-1.1983;1.0239,-1.3263,-1.3464;.4997,-2.0232,-.901;-.7229,.7261,-1.8485;-.4993,1.4099,-1.1918;-.0921,-.0083,-1.6715;-.4524,-3.2203,.0453;-.9642,-2.5663,.567;-1.0881,-3.5742,-.5839;.1169,.6623,2.1498;.9543,.301,1.807;-.5587,-.0037,1.9129; 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 1944 GEPOL Volume 1044.3124 GEPOL Surface-area 832.3385 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59202692 607.31450800 -1293.90653492 -2156.99824389 863.09170897 -0.07356103 -1368.87846976 682.28644284 2.00631052 45.000021608287 45.000021608287 90.000043216573 -45.103304362003 -4.023859979315 -49.127164341317 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3368 -530.2805 -530.2670 -530.1557 -530.0366 -530.0065 -529.8725 -529.7540 -529.7032 -30.5691 -30.4297 -30.1944 -30.0378 -29.9924 -29.9518 -29.5770 -29.5407 -29.3333 -16.3296 -16.1920 -16.1166 -15.8571 -15.8200 -15.8042 -15.7358 -15.6200 -15.5077 -13.3424 -13.1211 -12.9686 -12.4858 -12.2633 -11.9135 -11.8948 -11.8050 -11.2972 -10.1971 -10.1719 -10.1364 -10.0441 -9.9741 -9.9103 -9.8564 -9.7335 -9.6520 2.7571 3.7734 4.4702 4.8318 5.1357 5.2055 6.1007 6.5669 7.3193 7.9968 8.3247 8.8251 9.0087 9.2797 9.5841 9.7038 9.9000 10.0915 22.4749 22.7070 22.7796 23.1431 23.4885 23.5888 24.1728 24.3446 24.6801 25.1347 25.2533 25.5465 25.7781 26.4393 26.5278 26.7777 27.1668 27.3638 27.5637 28.1541 28.2115 28.3649 29.0084 29.3420 29.9633 30.5688 30.9172 31.3161 31.6701 31.8525 32.1346 32.2954 32.6682 32.9397 33.1372 33.3852 33.7481 34.1042 34.7529 35.4056 36.2478 37.0947 39.0367 39.4783 40.3350 46.7167 47.4800 47.9587 48.1638 48.1831 48.3439 48.3848 48.4212 48.4781 48.5074 48.5983 48.6546 48.6691 48.6966 48.7425 48.7750 48.8923 49.0008 49.0328 49.0852 49.1573 49.3208 49.4306 49.5480 50.1418 50.9855 51.6889 52.3615 53.0997 53.3158 53.6832 54.0406 54.7090 54.9713 55.0744 55.9121 67.8160 68.4498 69.0064 69.2319 69.6123 70.1094 70.3184 70.4176 71.6504 73.6778 74.3003 74.4405 74.7599 74.9602 75.1397 75.2963 75.7800 75.9827 687.4616 688.6993 689.7280 693.0722 694.0997 695.2616 695.7386 696.1965 696.8029 -0.0000000 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 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 -0.897322 0.465942 0.468958 0.458760 0.471985 0.448280 -0.908518 0.459204 -0.902736 0.467169 0.464302 0.470078 -0.898038 0.469953 -0.918509 0.461756 -0.950309 0.447233 -0.952635 0.453470 0.449387 -0.914533 0.461292 0.456650 -0.942287 0.452868 0.457599 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 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 8.8973 0.5341 0.5310 0.5412 0.5280 0.5517 8.9085 0.5408 8.9027 0.5328 0.5357 0.5299 8.8980 0.5300 8.9185 0.5382 8.9503 0.5528 8.9526 0.5465 0.5506 8.9145 0.5387 0.5433 8.9423 0.5471 0.5424 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 -0.8973 0.4659 0.4690 0.4588 0.4720 0.4483 -0.9085 0.4592 -0.9027 0.4672 0.4643 0.4701 -0.8980 0.4700 -0.9185 0.4618 -0.9503 0.4472 -0.9526 0.4535 0.4494 -0.9145 0.4613 0.4567 -0.9423 0.4529 0.4576 1.6833 0.8057 0.7657 0.7740 0.8031 0.8217 1.6379 0.7748 1.6802 0.8079 0.8075 0.7649 1.6933 0.7638 1.6254 0.8149 1.5848 0.8281 1.5882 0.8163 0.8283 1.6244 0.8114 0.7758 1.6028 0.8155 0.8145 1.6833 0.8057 0.7657 0.7740 0.8031 0.8217 1.6379 0.7748 1.6802 0.8079 0.8075 0.7649 1.6933 0.7638 1.6254 0.8149 1.5848 0.8281 1.5882 0.8163 0.8283 1.6244 0.8114 0.7758 1.6028 0.8155 0.8145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6415 0.7633 0.1242 0.1186 0.1625 0.7744 0.6168 0.1816 0.6965 0.7727 0.6707 0.6253 0.1362 0.7615 0.1183 0.1792 0.7621 0.1414 0.1316 0.6367 0.1783 0.6793 0.1630 0.1503 0.6945 0.6646 0.6683 0.7772 0.6971 0.6828 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 22 12 26 14 15 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010564125 -686.522852761210 -1.03125 -0.03732 -1.06857 -0.62407 0.10872 -0.51535 0.47592 0.26050 0.73642 1.39633 3.54919 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4453,-.1235,.7622;2.5958,.7345,.302;3.3039,-.4004,1.0966;-3.3046,-.8826,-1.2577;-2.2828,-.8175,.6187;1.588,-.9658,-.6387;2.5268,2.2136,-.6142;2.3826,1.8488,-1.4937;-.0575,2.5111,.2213;-.0657,1.8822,.9861;1.6278,2.4672,-.3169;-.5012,3.3118,.5173;-1.7693,-1.2238,1.3646;-2.4204,-1.4838,2.0244;-2.9945,-.1394,-.7306;-2.1817,.1805,-1.1983;1.0239,-1.3263,-1.3464;.4997,-2.0232,-.901;-.7229,.7261,-1.8485;-.4993,1.4099,-1.1918;-.0921,-.0083,-1.6715;-.4524,-3.2203,.0453;-.9642,-2.5663,.567;-1.0881,-3.5742,-.5839;.1169,.6623,2.1498;.9543,.301,1.807;-.5587,-.0037,1.9129; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.3145079991 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 3.140e-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 0.009 sec Total time needed 0.021 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4453,-.1235,.7622;2.5958,.7345,.302;3.3039,-.4004,1.0966;-3.3046,-.8826,-1.2577;-2.2828,-.8175,.6187;1.588,-.9658,-.6387;2.5268,2.2136,-.6142;2.3826,1.8488,-1.4937;-.0575,2.5111,.2213;-.0657,1.8822,.9861;1.6278,2.4672,-.3169;-.5012,3.3118,.5173;-1.7693,-1.2238,1.3646;-2.4204,-1.4838,2.0244;-2.9945,-.1394,-.7306;-2.1817,.1805,-1.1983;1.0239,-1.3263,-1.3464;.4997,-2.0232,-.901;-.7229,.7261,-1.8485;-.4993,1.4099,-1.1918;-.0921,-.0083,-1.6715;-.4524,-3.2203,.0453;-.9642,-2.5663,.567;-1.0881,-3.5742,-.5839;.1169,.6623,2.1498;.9543,.301,1.807;-.5587,-.0037,1.9129; 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 1944 GEPOL Volume 1044.3124 GEPOL Surface-area 832.3385 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59209030 607.31450800 -1293.90659830 -2156.99784108 863.09124278 -0.07357609 -1368.87853643 682.28644613 2.00631061 45.000021574886 45.000021574886 90.000043149772 -45.103146188874 -4.023856641096 -49.127002829971 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3433 -530.2811 -530.2654 -530.1499 -530.0434 -530.0052 -529.8806 -529.7516 -529.7058 -30.5699 -30.4310 -30.1949 -30.0393 -29.9929 -29.9511 -29.5782 -29.5423 -29.3335 -16.3298 -16.1942 -16.1171 -15.8581 -15.8193 -15.8043 -15.7377 -15.6200 -15.5087 -13.3428 -13.1217 -12.9690 -12.4861 -12.2633 -11.9137 -11.8959 -11.8049 -11.2978 -10.1978 -10.1718 -10.1378 -10.0425 -9.9767 -9.9101 -9.8587 -9.7331 -9.6522 2.7568 3.7728 4.4698 4.8311 5.1352 5.2051 6.1006 6.5662 7.3189 7.9968 8.3246 8.8248 9.0078 9.2795 9.5839 9.7032 9.9000 10.0904 22.4748 22.7061 22.7793 23.1433 23.4877 23.5887 24.1722 24.3441 24.6798 25.1344 25.2524 25.5460 25.7776 26.4394 26.5270 26.7774 27.1660 27.3634 27.5627 28.1538 28.2113 28.3638 29.0085 29.3416 29.9632 30.5682 30.9167 31.3153 31.6690 31.8517 32.1338 32.2956 32.6673 32.9388 33.1363 33.3843 33.7479 34.1038 34.7528 35.4048 36.2472 37.0947 39.0355 39.4781 40.3345 46.7165 47.4793 47.9584 48.1620 48.1838 48.3433 48.3833 48.4208 48.4779 48.5072 48.5979 48.6535 48.6681 48.6963 48.7422 48.7750 48.8916 49.0006 49.0327 49.0844 49.1566 49.3213 49.4305 49.5478 50.1411 50.9847 51.6885 52.3610 53.0990 53.3158 53.6825 54.0395 54.7089 54.9707 55.0743 55.9120 67.8172 68.4492 69.0059 69.2308 69.6109 70.1089 70.3171 70.4168 71.6505 73.6781 74.3002 74.4400 74.7588 74.9598 75.1393 75.2952 75.7807 75.9810 687.4613 688.6970 689.7270 693.0721 694.1001 695.2611 695.7349 696.1924 696.8028 -0.0000000 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 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 -0.897401 0.466005 0.468988 0.458763 0.472106 0.448401 -0.908474 0.459224 -0.902766 0.467191 0.464339 0.470082 -0.898133 0.469964 -0.918625 0.461788 -0.950446 0.447217 -0.952729 0.453496 0.449427 -0.914524 0.461279 0.456631 -0.942357 0.452856 0.457697 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 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 8.8974 0.5340 0.5310 0.5412 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