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:-2.319,-1.2733,-.5288;-2.51,-.3609,-.2151;-3.1655,-1.741,-.5429;2.0889,1.0872,.6261;1.0331,-1.9149,-.0775;-1.0559,-1.78,.5157;-2.4293,1.2931,.3561;-1.778,1.6676,-.2666;1.2919,1.7401,.7741;.6312,1.2926,1.4404;-3.2058,1.8602,.2955;.7716,1.8283,-.1028;1.6964,-1.7422,-.7873;2.0749,-2.598,-1.0193;3.1936,.1341,.4055;2.7304,-.6294,-.0311;-.2472,-1.8973,1.0728;-.3873,-2.7072,1.5755;-.407,.5936,2.255;-1.2239,.9015,1.8238;-.3238,-.3402,1.9641;-.2689,-.5185,-2.418;-1.0562,-.8536,-1.958;.4699,-.9792,-1.9749;-.2052,1.874,-1.2787;-.0623,2.5693,-1.9312;-.1935,1.0052,-1.7705;3.4996,-.18,1.2811; 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 641.4022617461 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 2.521e-02 Time for diagonalization 0.006 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 0.033 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:-2.319,-1.2733,-.5288;-2.51,-.3609,-.2151;-3.1655,-1.741,-.5429;2.0889,1.0872,.6261;1.0331,-1.9149,-.0775;-1.0559,-1.78,.5157;-2.4293,1.2931,.3561;-1.778,1.6676,-.2666;1.2919,1.7401,.7741;.6312,1.2926,1.4404;-3.2058,1.8602,.2955;.7716,1.8283,-.1028;1.6964,-1.7422,-.7873;2.0749,-2.598,-1.0193;3.1936,.1341,.4055;2.7304,-.6294,-.0311;-.2472,-1.8973,1.0728;-.3873,-2.7072,1.5755;-.407,.5936,2.255;-1.2239,.9015,1.8238;-.3238,-.3402,1.9641;-.2689,-.5185,-2.418;-1.0562,-.8536,-1.958;.4699,-.9792,-1.9749;-.2052,1.874,-1.2787;-.0623,2.5693,-1.9312;-.1935,1.0052,-1.7705;3.4996,-.18,1.2811; 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 1973 GEPOL Volume 1038.6327 GEPOL Surface-area 803.8475 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05617721 641.40226175 -1328.45843896 -2210.24973582 881.79129686 -0.13623547 -1369.56509998 682.50892276 2.00666256 45.000061011960 45.000061011960 90.000122023920 -45.120023006650 -4.031231963473 -49.151254970124 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 -531.4315 -530.7452 -530.6616 -530.6216 -530.6198 -530.5889 -530.5122 -530.5048 -530.2077 -31.8967 -30.8575 -30.7350 -30.6492 -30.4443 -30.3232 -30.1222 -30.0994 -29.8526 -17.2500 -16.9853 -16.7089 -16.5960 -16.4781 -16.3608 -16.2609 -16.0678 -16.0338 -15.8584 -13.7910 -13.4392 -13.0702 -12.8107 -12.7116 -12.3817 -12.2726 -12.2233 -11.6790 -10.6881 -10.5261 -10.5024 -10.4597 -10.3930 -10.3109 -10.2852 -10.1415 2.5609 3.7294 4.0825 4.5585 4.7790 4.9441 5.9236 6.2190 7.1407 7.5186 7.9489 8.2144 8.5942 8.7124 8.9167 9.2162 9.4875 10.0427 10.1937 20.7454 21.5193 21.6131 22.4843 23.1081 23.1888 23.6165 23.9207 23.9672 24.3871 24.6923 24.9008 25.3920 25.9055 26.0797 26.2923 26.7160 26.9507 27.3089 27.5765 28.2355 28.7235 29.0549 29.2824 29.6231 29.9554 30.2930 31.0454 31.2593 31.5734 31.7618 32.0061 32.0795 32.4136 32.7704 33.2773 33.8203 34.1490 34.6521 35.3516 35.8970 37.1421 37.7277 38.4701 39.1843 39.4039 45.7405 46.8180 46.9008 47.3593 47.8049 47.8988 47.9218 47.9712 48.0353 48.1069 48.1206 48.1285 48.1737 48.2458 48.3917 48.4594 48.5014 48.5297 48.6133 48.7129 48.7258 49.2306 49.7754 49.8060 50.7343 50.9985 51.4361 52.3568 52.8995 53.1730 53.4680 53.6269 54.0629 54.3918 54.6129 67.2239 67.9282 68.0118 68.3858 68.9471 69.4424 69.7501 70.1533 72.3851 72.7786 73.1299 73.6017 73.7716 74.0577 74.4332 74.9612 75.1667 78.1030 78.5432 685.9776 689.1564 691.6660 692.0732 693.5397 695.2777 695.4464 695.7810 698.1614 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 -0.894497 0.474987 0.475136 0.505375 0.479675 0.479338 -0.884339 0.474531 -0.907511 0.500802 0.477797 0.508418 -0.891651 0.476121 -0.901044 0.480633 -0.891099 0.477115 -0.916521 0.466661 0.471012 -0.922555 0.457180 0.459619 -0.897249 0.483385 0.481646 0.477035 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 8.8945 0.5250 0.5249 0.4946 0.5203 0.5207 8.8843 0.5255 8.9075 0.4992 0.5222 0.4916 8.8917 0.5239 8.9010 0.5194 8.8911 0.5229 8.9165 0.5333 0.5290 8.9226 0.5428 0.5404 8.8972 0.5166 0.5184 0.5230 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 -0.8945 0.4750 0.4751 0.5054 0.4797 0.4793 -0.8843 0.4745 -0.9075 0.5008 0.4778 0.5084 -0.8917 0.4761 -0.9010 0.4806 -0.8911 0.4771 -0.9165 0.4667 0.4710 -0.9226 0.4572 0.4596 -0.8972 0.4834 0.4816 0.4770 1.6918 0.7939 0.7605 0.7708 0.7897 0.7911 1.7047 0.7888 1.6750 0.7758 0.7580 0.7666 1.7062 0.7592 1.6716 0.7923 1.7085 0.7580 1.6577 0.7988 0.8011 1.6328 0.8075 0.8092 1.7055 0.7527 0.7938 0.7585 1.6918 0.7939 0.7605 0.7708 0.7897 0.7911 1.7047 0.7888 1.6750 0.7758 0.7580 0.7666 1.7062 0.7592 1.6716 0.7923 1.7085 0.7580 1.6577 0.7988 0.8011 1.6328 0.8075 0.8092 1.7055 0.7527 0.7938 0.7585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6484 0.7580 0.1532 0.1419 0.5233 0.2467 0.6360 0.1477 0.6322 0.6764 0.7560 0.1002 0.1089 0.5308 0.5577 0.2456 0.2061 0.7572 0.1561 0.1187 0.6330 0.7569 0.7564 0.1342 0.6981 0.6660 0.7082 0.6915 0.1906 0.7499 0.6004 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011605240 -686.980546611869 -1.90854 0.37774 -1.53080 -1.90467 0.45992 -1.44475 -0.04337 0.31156 0.26819 2.12193 5.39351 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:-2.3171,-1.2727,-.5363;-2.5091,-.3632,-.2178;-3.1585,-1.7411,-.5418;2.0917,1.0942,.6252;1.0284,-1.9119,-.0762;-1.0592,-1.7834,.5163;-2.4276,1.2934,.3586;-1.7767,1.6673,-.2641;1.2916,1.7397,.7773;.6359,1.2794,1.4367;-3.205,1.8581,.2977;.771,1.8298,-.098;1.696,-1.7384,-.7805;2.0723,-2.5945,-1.0109;3.191,.1367,.4001;2.7386,-.6259,-.0405;-.2537,-1.8954,1.0763;-.39,-2.7066,1.5771;-.4079,.5956,2.256;-1.2247,.9023,1.8229;-.3287,-.3402,1.9695;-.265,-.5174,-2.4142;-1.0517,-.8589,-1.9572;.4751,-.9756,-1.9732;-.205,1.873,-1.2795;-.0586,2.568,-1.9306;-.1935,1.0056,-1.7717;3.4828,-.1868,1.2618; 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 641.8347998520 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 2.508e-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 0.055 sec Total time needed 0.061 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:-2.3171,-1.2727,-.5363;-2.5091,-.3632,-.2178;-3.1585,-1.7411,-.5418;2.0917,1.0942,.6252;1.0284,-1.9119,-.0762;-1.0592,-1.7834,.5163;-2.4276,1.2934,.3586;-1.7767,1.6673,-.2641;1.2916,1.7397,.7773;.6359,1.2794,1.4367;-3.205,1.8581,.2977;.771,1.8298,-.098;1.696,-1.7384,-.7805;2.0723,-2.5945,-1.0109;3.191,.1367,.4001;2.7386,-.6259,-.0405;-.2537,-1.8954,1.0763;-.39,-2.7066,1.5771;-.4079,.5956,2.256;-1.2247,.9023,1.8229;-.3287,-.3402,1.9695;-.265,-.5174,-2.4142;-1.0517,-.8589,-1.9572;.4751,-.9756,-1.9732;-.205,1.873,-1.2795;-.0586,2.568,-1.9306;-.1935,1.0056,-1.7717;3.4828,-.1868,1.2618; 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 1974 GEPOL Volume 1037.7906 GEPOL Surface-area 802.9753 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05655950 641.83479985 -1328.89135935 -2211.06624790 882.17488855 -0.13610682 -1369.63034863 682.57378914 2.00656745 45.000060572058 45.000060572058 90.000121144117 -45.128466597517 -4.031897040355 -49.160363637872 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 -531.4407 -530.7338 -530.6349 -530.6179 -530.6152 -530.5823 -530.5077 -530.4992 -530.2016 -31.9313 -30.8708 -30.7655 -30.6653 -30.4758 -30.3420 -30.1527 -30.1251 -29.8615 -17.2781 -17.0046 -16.7213 -16.6012 -16.5005 -16.3725 -16.2918 -16.0734 -16.0433 -15.8671 -13.8042 -13.4613 -13.0815 -12.8220 -12.7395 -12.3913 -12.2752 -12.2383 -11.6858 -10.6873 -10.5381 -10.5109 -10.4603 -10.3934 -10.3153 -10.2932 -10.1409 2.5754 3.7595 4.1109 4.5899 4.8233 4.9700 5.9520 6.2442 7.1662 7.5316 7.9654 8.2344 8.6064 8.7323 8.9252 9.2442 9.4900 10.0631 10.2238 20.7190 21.5245 21.5816 22.4784 23.1056 23.2089 23.5991 23.9167 23.9503 24.3731 24.6837 24.9738 25.4687 25.9322 26.1158 26.3355 26.7195 26.9555 27.3428 27.5789 28.2572 28.7799 29.0778 29.3104 29.6439 29.9915 30.2994 31.0533 31.2652 31.6055 31.7817 32.0176 32.1350 32.4183 32.7912 33.2845 33.8298 34.1748 34.6898 35.3922 35.8842 37.1706 37.7092 38.4931 39.2167 39.3863 45.7332 46.7957 46.8777 47.3622 47.7876 47.8866 47.9184 47.9725 48.0057 48.0877 48.1036 48.1162 48.1484 48.2458 48.3830 48.4481 48.4949 48.5218 48.6005 48.7176 48.7263 49.2230 49.7476 49.7910 50.7278 50.9980 51.4309 52.3610 52.9317 53.1757 53.4809 53.6235 54.0879 54.3792 54.6132 67.2527 68.0015 68.1103 68.5931 68.9999 69.5237 69.8072 70.2000 72.4108 72.8191 73.1511 73.6515 73.8193 74.0683 74.5769 75.0238 75.2766 78.1557 78.6539 685.9921 689.2095 691.6848 692.0838 693.5259 695.2888 695.4607 695.7878 698.1835 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 -0.894092 0.474772 0.475017 0.506021 0.479319 0.479317 -0.884350 0.474524 -0.906669 0.500678 0.477775 0.508377 -0.891545 0.475947 -0.900873 0.480744 -0.890903 0.477068 -0.916762 0.466589 0.471112 -0.922945 0.457558 0.459790 -0.897610 0.483053 0.481690 0.476399 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 8.8941 0.5252 0.5250 0.4940 0.5207 0.5207 8.8843 0.5255 8.9067 0.4993 0.5222 0.4916 8.8915 0.5241 8.9009 0.5193 8.8909 0.5229 8.9168 0.5334 0.5289 8.9229 0.5424 0.5402 8.8976 0.5169 0.5183 0.5236 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 -0.8941 0.4748 0.4750 0.5060 0.4793 0.4793 -0.8843 0.4745 -0.9067 0.5007 0.4778 0.5084 -0.8915 0.4759 -0.9009 0.4807 -0.8909 0.4771 -0.9168 0.4666 0.4711 -0.9229 0.4576 0.4598 -0.8976 0.4831 0.4817 0.4764 1.6924 0.7941 0.7605 0.7705 0.7902 0.7911 1.7047 0.7888 1.6761 0.7761 0.7580 0.7670 1.7062 0.7593 1.6720 0.7924 1.7086 0.7581 1.6574 0.7990 0.8008 1.6324 0.8072 0.8091 1.7048 0.7530 0.7938 0.7586 1.6924 0.7941 0.7605 0.7705 0.7902 0.7911 1.7047 0.7888 1.6761 0.7761 0.7580 0.7670 1.7062 0.7593 1.6720 0.7924 1.7086 0.7581 1.6574 0.7990 0.8008 1.6324 0.8072 0.8091 1.7048 0.7530 0.7938 0.7586 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6494 0.7581 0.1526 0.1413 0.5244 0.2454 0.6368 0.1474 0.6330 0.6765 0.7560 0.1008 0.1088 0.5308 0.5586 0.2460 0.2056 0.7574 0.1556 0.1186 0.6344 0.7577 0.7565 0.1340 0.6978 0.6660 0.7077 0.6915 0.1907 0.7502 0.6003 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011615042 -686.980934626272 -1.90116 0.37975 -1.52142 -1.93246 0.45946 -1.47300 -0.06150 0.31452 0.25303 2.13271 5.42092 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:-2.3152,-1.2735,-.5447;-2.5071,-.3651,-.2244;-3.1548,-1.7432,-.5427;2.0892,1.0943,.6308;1.0291,-1.9081,-.0704;-1.0628,-1.7844,.5188;-2.4245,1.2929,.3624;-1.7751,1.6669,-.2615;1.2914,1.7419,.7786;.6319,1.2876,1.437;-3.2032,1.8556,.3023;.7732,1.8297,-.097;1.6935,-1.7389,-.7781;2.0685,-2.5967,-1.0033;3.1897,.1404,.3917;2.7364,-.6198,-.0482;-.2591,-1.8968,1.0799;-.395,-2.7089,1.579;-.4059,.5938,2.2571;-1.2228,.9013,1.8242;-.33,-.3425,1.9709;-.2615,-.5167,-2.4131;-1.0483,-.8598,-1.9571;.479,-.973,-1.972;-.2049,1.8733,-1.2809;-.055,2.5674,-1.9318;-.1921,1.0054,-1.7721;3.4783,-.1921,1.2476; 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 641.9131009132 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 2.503e-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 0.124 sec Total time needed 0.242 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:-2.3152,-1.2735,-.5447;-2.5071,-.3651,-.2244;-3.1548,-1.7432,-.5427;2.0892,1.0943,.6308;1.0291,-1.9081,-.0704;-1.0628,-1.7844,.5188;-2.4245,1.2929,.3624;-1.7751,1.6669,-.2615;1.2914,1.7419,.7786;.6319,1.2876,1.437;-3.2032,1.8556,.3023;.7732,1.8297,-.097;1.6935,-1.7389,-.7781;2.0685,-2.5967,-1.0033;3.1897,.1404,.3917;2.7364,-.6198,-.0482;-.2591,-1.8968,1.0799;-.395,-2.7089,1.579;-.4059,.5938,2.2571;-1.2228,.9013,1.8242;-.33,-.3425,1.9709;-.2615,-.5167,-2.4131;-1.0483,-.8598,-1.9571;.479,-.973,-1.972;-.2049,1.8733,-1.2809;-.055,2.5674,-1.9318;-.1921,1.0054,-1.7721;3.4783,-.1921,1.2476; 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 1973 GEPOL Volume 1037.5253 GEPOL Surface-area 802.5686 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05663049 641.91310091 -1328.96973141 -2211.19768243 882.22795103 -0.13625003 -1369.65076770 682.59413720 2.00653755 45.000061165698 45.000061165698 90.000122331396 -45.130963393536 -4.032033873556 -49.162997267091 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 -531.4565 -530.7248 -530.6281 -530.6162 -530.6156 -530.5872 -530.5032 -530.5024 -530.1964 -31.9533 -30.8766 -30.7793 -30.6678 -30.4851 -30.3496 -30.1689 -30.1276 -29.8635 -17.2961 -17.0188 -16.7246 -16.6034 -16.5041 -16.3720 -16.2906 -16.0771 -16.0431 -15.8703 -13.8074 -13.4700 -13.0870 -12.8305 -12.7510 -12.3976 -12.2791 -12.2441 -11.6874 -10.6872 -10.5447 -10.5120 -10.4613 -10.3937 -10.3198 -10.2973 -10.1387 2.5778 3.7646 4.1160 4.5984 4.8323 4.9782 5.9589 6.2580 7.1715 7.5352 7.9654 8.2430 8.6127 8.7409 8.9257 9.2525 9.4817 10.0665 10.2295 20.7046 21.5131 21.5882 22.4731 23.1032 23.2164 23.5993 23.9089 23.9401 24.3677 24.6863 25.0007 25.5154 25.9370 26.1242 26.3520 26.7215 26.9654 27.3530 27.5787 28.2692 28.8173 29.0996 29.3224 29.6576 30.0143 30.3155 31.0465 31.2342 31.6277 31.7878 32.0244 32.1425 32.4233 32.8140 33.2738 33.8231 34.1738 34.6814 35.4043 35.8907 37.1542 37.7141 38.4928 39.2446 39.3993 45.7344 46.7759 46.8661 47.3555 47.7888 47.8819 47.9214 47.9695 47.9870 48.0811 48.0947 48.1142 48.1456 48.2415 48.3789 48.4504 48.4899 48.5190 48.5971 48.7182 48.7236 49.2206 49.7362 49.7758 50.7248 50.9938 51.4339 52.3693 52.9327 53.1875 53.4914 53.6185 54.1129 54.3785 54.6110 67.2595 68.0431 68.1321 68.6595 68.9957 69.5166 69.8298 70.2010 72.4184 72.8024 73.1490 73.6991 73.8451 74.0839 74.6006 75.0376 75.3181 78.1557 78.6629 685.9941 689.2220 691.6961 692.0862 693.5151 695.3094 695.4714 695.7939 698.1722 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 -0.893681 0.474595 0.475079 0.506169 0.479199 0.479184 -0.884348 0.474457 -0.906145 0.500907 0.477719 0.508321 -0.891451 0.476043 -0.900427 0.480594 -0.890787 0.477138 -0.917095 0.466545 0.471018 -0.923375 0.457756 0.459948 -0.897837 0.482835 0.481589 0.476050 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 8.8937 0.5254 0.5249 0.4938 0.5208 0.5208 8.8843 0.5255 8.9061 0.4991 0.5223 0.4917 8.8915 0.5240 8.9004 0.5194 8.8908 0.5229 8.9171 0.5335 0.5290 8.9234 0.5422 0.5401 8.8978 0.5172 0.5184 0.5239 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 -0.8937 0.4746 0.4751 0.5062 0.4792 0.4792 -0.8843 0.4745 -0.9061 0.5009 0.4777 0.5083 -0.8915 0.4760 -0.9004 0.4806 -0.8908 0.4771 -0.9171 0.4665 0.4710 -0.9234 0.4578 0.4599 -0.8978 0.4828 0.4816 0.4761 1.6931 0.7943 0.7604 0.7705 0.7904 0.7912 1.7046 0.7889 1.6767 0.7761 0.7581 0.7673 1.7064 0.7592 1.6728 0.7927 1.7086 0.7580 1.6571 0.7990 0.8009 1.6320 0.8071 0.8090 1.7044 0.7532 0.7939 0.7588 1.6931 0.7943 0.7604 0.7705 0.7904 0.7912 1.7046 0.7889 1.6767 0.7761 0.7581 0.7673 1.7064 0.7592 1.6728 0.7927 1.7086 0.7580 1.6571 0.7990 0.8009 1.6320 0.8071 0.8090 1.7044 0.7532 0.7939 0.7588 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6503 0.7581 0.1522 0.1407 0.5247 0.2452 0.6375 0.1470 0.6335 0.6767 0.7560 0.1012 0.1086 0.5309 0.5593 0.2459 0.2053 0.7573 0.1553 0.1186 0.6352 0.7582 0.7564 0.1342 0.6975 0.6660 0.7072 0.6913 0.1909 0.7504 0.6003 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011617446 -686.980989860003 -1.90395 0.38291 -1.52105 -1.93742 0.45773 -1.47969 -0.04924 0.31670 0.26747 2.13883 5.43647 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:-2.3134,-1.2746,-.5512;-2.5058,-.3674,-.2287;-3.1523,-1.7454,-.5469;2.0901,1.1004,.6222;1.0258,-1.9084,-.0685;-1.0646,-1.7859,.5202;-2.4224,1.2921,.3649;-1.7736,1.6669,-.2588;1.2913,1.7436,.7807;.6361,1.2809,1.4371;-3.2015,1.8544,.3067;.7705,1.8372,-.0919;1.6914,-1.7401,-.7749;2.0656,-2.5987,-.9982;3.1903,.1434,.3857;2.735,-.6154,-.0538;-.2636,-1.8973,1.0848;-.3998,-2.71,1.5827;-.4065,.5938,2.2584;-1.2228,.9011,1.8239;-.3317,-.343,1.9736;-.2579,-.5161,-2.4122;-1.0458,-.8589,-1.9578;.4816,-.9734,-1.9705;-.2051,1.874,-1.2816;-.0534,2.5671,-1.9331;-.1891,1.0051,-1.771;3.4744,-.1942,1.2412; 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 641.8542174991 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 2.506e-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 0.008 sec Total time needed 0.014 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:-2.3134,-1.2746,-.5512;-2.5058,-.3674,-.2287;-3.1523,-1.7454,-.5469;2.0901,1.1004,.6222;1.0258,-1.9084,-.0685;-1.0646,-1.7859,.5202;-2.4224,1.2921,.3649;-1.7736,1.6669,-.2588;1.2913,1.7436,.7807;.6361,1.2809,1.4371;-3.2015,1.8544,.3067;.7705,1.8372,-.0919;1.6914,-1.7401,-.7749;2.0656,-2.5987,-.9982;3.1903,.1434,.3857;2.735,-.6154,-.0538;-.2636,-1.8973,1.0848;-.3998,-2.71,1.5827;-.4065,.5938,2.2584;-1.2228,.9011,1.8239;-.3317,-.343,1.9736;-.2579,-.5161,-2.4122;-1.0458,-.8589,-1.9578;.4816,-.9734,-1.9705;-.2051,1.874,-1.2816;-.0534,2.5671,-1.9331;-.1891,1.0051,-1.771;3.4744,-.1942,1.2412; 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 1967 GEPOL Volume 1037.6284 GEPOL Surface-area 802.5071 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05666983 641.85421750 -1328.91088733 -2211.06677364 882.15588631 -0.13637544 -1369.64883683 682.59216700 2.00654051 45.000060455261 45.000060455261 90.000120910522 -45.130847347374 -4.031977529904 -49.162824877278 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 -531.4664 -530.7169 -530.6200 -530.6153 -530.6147 -530.5902 -530.5045 -530.4973 -530.1929 -31.9635 -30.8774 -30.7775 -30.6640 -30.4836 -30.3518 -30.1708 -30.1265 -29.8623 -17.2981 -17.0271 -16.7242 -16.6011 -16.4950 -16.3652 -16.2851 -16.0763 -16.0411 -15.8701 -13.8081 -13.4735 -13.0919 -12.8336 -12.7558 -12.4000 -12.2778 -12.2446 -11.6876 -10.6830 -10.5416 -10.5097 -10.4617 -10.3931 -10.3214 -10.2999 -10.1366 2.5779 3.7650 4.1147 4.6011 4.8330 4.9785 5.9637 6.2653 7.1698 7.5357 7.9641 8.2464 8.6128 8.7449 8.9198 9.2559 9.4686 10.0638 10.2257 20.7000 21.5241 21.5892 22.4663 23.1002 23.2204 23.6018 23.9028 23.9371 24.3652 24.6811 25.0162 25.5319 25.9471 26.1231 26.3607 26.7215 26.9641 27.3550 27.5879 28.2768 28.8332 29.1083 29.3349 29.6683 30.0260 30.3228 31.0417 31.2223 31.6379 31.7986 32.0299 32.1445 32.4152 32.8161 33.2631 33.8245 34.1710 34.6807 35.4156 35.8734 37.1731 37.7151 38.4926 39.2641 39.4078 45.7227 46.7697 46.8496 47.3505 47.7852 47.8817 47.9245 47.9728 47.9855 48.0794 48.0907 48.1155 48.1492 48.2434 48.3756 48.4520 48.4890 48.5162 48.5939 48.7202 48.7224 49.2163 49.7285 49.7651 50.7274 50.9964 51.4391 52.3884 52.9432 53.1850 53.4996 53.6128 54.1291 54.3745 54.6113 67.2601 68.0697 68.1313 68.6472 68.9700 69.4964 69.8371 70.1897 72.4130 72.7910 73.1427 73.7114 73.8403 74.0881 74.5938 75.0281 75.3420 78.1363 78.6516 685.9896 689.2248 691.7014 692.0909 693.4933 695.3102 695.4721 695.7951 698.1596 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 -0.893323 0.474451 0.475158 0.506164 0.479024 0.479040 -0.884326 0.474446 -0.905586 0.500929 0.477699 0.508291 -0.891234 0.476111 -0.900091 0.480465 -0.890600 0.477145 -0.917379 0.466424 0.471044 -0.923627 0.457841 0.460030 -0.898037 0.482652 0.481423 0.475868 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 8.8933 0.5255 0.5248 0.4938 0.5210 0.5210 8.8843 0.5256 8.9056 0.4991 0.5223 0.4917 8.8912 0.5239 8.9001 0.5195 8.8906 0.5229 8.9174 0.5336 0.5290 8.9236 0.5422 0.5400 8.8980 0.5173 0.5186 0.5241 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 -0.8933 0.4745 0.4752 0.5062 0.4790 0.4790 -0.8843 0.4744 -0.9056 0.5009 0.4777 0.5083 -0.8912 0.4761 -0.9001 0.4805 -0.8906 0.4771 -0.9174 0.4664 0.4710 -0.9236 0.4578 0.4600 -0.8980 0.4827 0.4814 0.4759 1.6937 0.7944 0.7603 0.7707 0.7906 0.7914 1.7047 0.7889 1.6776 0.7761 0.7581 0.7676 1.7067 0.7591 1.6735 0.7927 1.7088 0.7580 1.6568 0.7992 0.8008 1.6318 0.8071 0.8089 1.7040 0.7534 0.7941 0.7589 1.6937 0.7944 0.7603 0.7707 0.7906 0.7914 1.7047 0.7889 1.6776 0.7761 0.7581 0.7676 1.7067 0.7591 1.6735 0.7927 1.7088 0.7580 1.6568 0.7992 0.8008 1.6318 0.8071 0.8089 1.7040 0.7534 0.7941 0.7589 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6510 0.7580 0.1519 0.1401 0.5251 0.2450 0.6381 0.1466 0.6340 0.6767 0.7560 0.1017 0.1085 0.5308 0.5600 0.2460 0.2049 0.7572 0.1550 0.1187 0.6358 0.7585 0.7564 0.1343 0.6972 0.6659 0.7069 0.6911 0.1910 0.7506 0.6003 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011616027 -686.981009649835 -1.90538 0.38459 -1.52079 -1.94377 0.45680 -1.48697 -0.05362 0.31825 0.26464 2.14335 5.44795 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:-2.3134,-1.2746,-.5512;-2.5058,-.3674,-.2287;-3.1523,-1.7454,-.5469;2.0901,1.1004,.6222;1.0258,-1.9084,-.0685;-1.0646,-1.7859,.5202;-2.4224,1.2921,.3649;-1.7736,1.6669,-.2588;1.2913,1.7436,.7807;.6361,1.2809,1.4371;-3.2015,1.8544,.3067;.7705,1.8372,-.0919;1.6914,-1.7401,-.7749;2.0656,-2.5987,-.9982;3.1903,.1434,.3857;2.735,-.6154,-.0538;-.2636,-1.8973,1.0848;-.3998,-2.71,1.5827;-.4065,.5938,2.2584;-1.2228,.9011,1.8239;-.3317,-.343,1.9736;-.2579,-.5161,-2.4122;-1.0458,-.8589,-1.9578;.4816,-.9734,-1.9705;-.2051,1.874,-1.2816;-.0534,2.5671,-1.9331;-.1891,1.0051,-1.771;3.4744,-.1942,1.2412; 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 641.8542174991 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 2.506e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.040 sec Total time needed 0.056 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:-2.3134,-1.2746,-.5512;-2.5058,-.3674,-.2287;-3.1523,-1.7454,-.5469;2.0901,1.1004,.6222;1.0258,-1.9084,-.0685;-1.0646,-1.7859,.5202;-2.4224,1.2921,.3649;-1.7736,1.6669,-.2588;1.2913,1.7436,.7807;.6361,1.2809,1.4371;-3.2015,1.8544,.3067;.7705,1.8372,-.0919;1.6914,-1.7401,-.7749;2.0656,-2.5987,-.9982;3.1903,.1434,.3857;2.735,-.6154,-.0538;-.2636,-1.8973,1.0848;-.3998,-2.71,1.5827;-.4065,.5938,2.2584;-1.2228,.9011,1.8239;-.3317,-.343,1.9736;-.2579,-.5161,-2.4122;-1.0458,-.8589,-1.9578;.4816,-.9734,-1.9705;-.2051,1.874,-1.2816;-.0534,2.5671,-1.9331;-.1891,1.0051,-1.771;3.4744,-.1942,1.2412; 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 1967 GEPOL Volume 1037.6284 GEPOL Surface-area 802.5071 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05668390 641.85421750 -1328.91090140 -2211.06685376 882.15595237 -0.13636440 -1369.64917397 682.59249008 2.00654006 45.000060433136 45.000060433136 90.000120866271 -45.130883883198 -4.031974817866 -49.162858701064 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 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