Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.812,-1.8399,.3378;-2.3015,-2.1767,-.4511;-1.9938,-2.4713,1.0424;.4249,1.1722,1.501;1.8624,.3934,-2.7741;-.0386,-1.7795,.0535;3.5941,.9592,-.124;3.0408,.7394,.647;-.3127,1.8393,1.2699;-1.2182,1.3297,1.2434;4.2271,.231,-.1791;-.1212,2.1823,.3117;1.5703,.4402,-1.8578;2.3791,.6307,-1.326;1.5712,.1696,1.7077;1.6468,-.165,2.6083;.9329,-1.7033,-.0332;1.0752,-1.1295,-.8047;-2.5014,.6166,1.1482;-2.2976,-.3043,.8476;-2.8683,.5203,2.0356;-3.1081,-2.7526,-1.8374;-2.983,-3.7075,-1.8629;-4.0555,-2.6413,-1.7021;.1668,2.5966,-1.0902;.8212,3.3059,-1.0517;.6552,1.8217,-1.468;1.3365,-.6103,1.1295; 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 599.7336079307 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 2.408e-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 1.274 sec Total time needed 1.280 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.812,-1.8399,.3378;-2.3015,-2.1767,-.4511;-1.9938,-2.4713,1.0424;.4249,1.1722,1.501;1.8624,.3934,-2.7741;-.0386,-1.7795,.0535;3.5941,.9592,-.124;3.0408,.7394,.647;-.3127,1.8393,1.2699;-1.2182,1.3297,1.2434;4.2271,.231,-.1791;-.1212,2.1823,.3117;1.5703,.4402,-1.8578;2.3791,.6307,-1.326;1.5712,.1696,1.7077;1.6468,-.165,2.6083;.9329,-1.7033,-.0332;1.0752,-1.1295,-.8047;-2.5014,.6166,1.1482;-2.2976,-.3043,.8476;-2.8683,.5203,2.0356;-3.1081,-2.7526,-1.8374;-2.983,-3.7075,-1.8629;-4.0555,-2.6413,-1.7021;.1668,2.5966,-1.0902;.8212,3.3059,-1.0517;.6552,1.8217,-1.468;1.3365,-.6103,1.1295; 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 2020 GEPOL Volume 1054.4299 GEPOL Surface-area 848.6975 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [gargantilla.ccc.uam.es:27279] 4 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.4s -687.04245332 599.73360793 -1286.77606125 -2128.42535251 841.64929126 -0.14252877 -1369.64699083 682.60453751 2.00650144 45.000042956706 45.000042956706 90.000085913411 -45.132747171109 -4.026638656132 -49.159385827241 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 -531.4287 -530.7102 -530.6563 -530.6069 -530.6038 -530.5940 -530.4977 -530.3508 -530.0985 -31.9201 -30.8382 -30.7391 -30.6545 -30.5336 -30.3086 -30.1403 -30.0628 -29.8073 -17.2400 -17.0712 -16.6090 -16.4004 -16.3710 -16.3463 -16.2303 -16.1904 -15.9737 -15.8347 -13.7009 -13.3957 -13.1318 -12.7182 -12.5754 -12.4870 -12.3266 -12.1095 -11.7614 -10.6955 -10.5921 -10.4451 -10.4293 -10.3503 -10.3317 -10.1945 -10.0466 2.7934 3.4447 4.1925 4.3881 4.7185 4.9665 5.1933 6.1714 6.2666 6.9256 7.6254 7.8567 8.2244 8.8939 9.0483 9.3198 9.6112 10.0874 10.4119 21.1079 21.5673 21.8065 22.4379 22.9859 23.1483 23.2758 23.3840 24.1714 24.5950 24.8170 24.9594 25.1821 25.4349 25.9834 26.2770 26.4490 26.6594 27.0484 27.5752 27.8315 28.0160 28.5582 28.8623 28.9960 29.9910 30.0468 30.7821 31.0322 31.5182 31.5740 31.9209 32.0636 32.3958 32.4623 32.8589 33.1393 33.2890 33.5708 34.3882 34.9406 35.6496 36.0991 37.9666 39.1837 39.9127 46.3868 46.6998 46.7760 47.3595 47.5885 47.7619 47.8749 47.9241 47.9476 48.0284 48.0589 48.1587 48.1790 48.2244 48.3196 48.3679 48.4514 48.5462 48.5994 48.6802 48.8485 48.9004 49.0819 49.4938 49.8235 50.0027 50.9629 51.8907 52.6090 52.6341 52.9707 53.4301 53.7686 53.9271 54.7843 64.9973 67.0621 67.8912 68.3432 69.0596 69.4105 69.5488 69.7861 72.4046 72.6463 72.9501 74.1412 74.3762 74.5706 74.6775 75.4071 75.5919 78.2571 79.1624 686.5993 688.0000 689.4481 691.8178 693.3515 695.0702 695.6061 696.1959 698.2135 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 -0.890589 0.481150 0.474951 0.505796 0.473221 0.464518 -0.896643 0.464751 -0.908067 0.508018 0.465382 0.504896 -0.893144 0.469864 -0.896613 0.481307 -0.932369 0.454754 -0.904091 0.482953 0.475663 -0.865637 0.474958 0.475149 -0.900751 0.474372 0.477075 0.479125 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 8.8906 0.5189 0.5250 0.4942 0.5268 0.5355 8.8966 0.5352 8.9081 0.4920 0.5346 0.4951 8.8931 0.5301 8.8966 0.5187 8.9324 0.5452 8.9041 0.5170 0.5243 8.8656 0.5250 0.5249 8.9008 0.5256 0.5229 0.5209 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 -0.8906 0.4811 0.4750 0.5058 0.4732 0.4645 -0.8966 0.4648 -0.9081 0.5080 0.4654 0.5049 -0.8931 0.4699 -0.8966 0.4813 -0.9324 0.4548 -0.9041 0.4830 0.4757 -0.8656 0.4750 0.4751 -0.9008 0.4744 0.4771 0.4791 1.7121 0.7921 0.7586 0.7724 0.7617 0.8067 1.6527 0.7998 1.6740 0.7671 0.7683 0.7707 1.6967 0.8019 1.7071 0.7546 1.6189 0.8098 1.6667 0.7902 0.7590 1.6926 0.7588 0.7586 1.6706 0.7602 0.7975 0.7957 1.7121 0.7921 0.7586 0.7724 0.7617 0.8067 1.6527 0.7998 1.6740 0.7671 0.7683 0.7707 1.6967 0.8019 1.7071 0.7546 1.6189 0.8098 1.6667 0.7902 0.7590 1.6926 0.7588 0.7586 1.6706 0.7602 0.7975 0.7957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6303 0.7570 0.1296 0.1550 0.1601 0.5561 0.2120 0.7600 0.6766 0.6957 0.7696 0.1606 0.1046 0.5244 0.5322 0.2419 0.2397 0.6379 0.1026 0.1599 0.7515 0.5975 0.7076 0.1934 0.6328 0.7586 0.7599 0.7599 0.7597 0.6359 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 17 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010130483 -686.975552438642 -0.51462 -0.51186 -1.02647 -2.76807 0.40581 -2.36227 0.67110 0.38705 1.05815 2.78453 7.07772 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8126,-1.84,.3366;-2.3014,-2.1752,-.4537;-1.995,-2.4733,1.0393;.4237,1.1716,1.5;1.8652,.3934,-2.7731;-.0409,-1.7788,.0535;3.5944,.9598,-.1225;3.0414,.7387,.6476;-.3135,1.8388,1.2688;-1.2188,1.3296,1.2425;4.2216,.2312,-.1812;-.1212,2.1815,.3109;1.5722,.4406,-1.8572;2.3808,.6289,-1.3246;1.5706,.1697,1.7068;1.6456,-.1645,2.6075;.9308,-1.7034,-.0327;1.074,-1.1301,-.8043;-2.5009,.6152,1.1492;-2.2969,-.3049,.848;-2.8644,.5181,2.0366;-3.1071,-2.7504,-1.8387;-2.9817,-3.705,-1.859;-4.0529,-2.6396,-1.6959;.1672,2.5939,-1.0909;.8145,3.3076,-1.0538;.6615,1.8237,-1.4672;1.3365,-.6106,1.1288; 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 599.9118757842 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 2.402e-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 0.036 sec Total time needed 0.042 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8126,-1.84,.3366;-2.3014,-2.1752,-.4537;-1.995,-2.4733,1.0393;.4237,1.1716,1.5;1.8652,.3934,-2.7731;-.0409,-1.7788,.0535;3.5944,.9598,-.1225;3.0414,.7387,.6476;-.3135,1.8388,1.2688;-1.2188,1.3296,1.2425;4.2216,.2312,-.1812;-.1212,2.1815,.3109;1.5722,.4406,-1.8572;2.3808,.6289,-1.3246;1.5706,.1697,1.7068;1.6456,-.1645,2.6075;.9308,-1.7034,-.0327;1.074,-1.1301,-.8043;-2.5009,.6152,1.1492;-2.2969,-.3049,.848;-2.8644,.5181,2.0366;-3.1071,-2.7504,-1.8387;-2.9817,-3.705,-1.859;-4.0529,-2.6396,-1.6959;.1672,2.5939,-1.0909;.8145,3.3076,-1.0538;.6615,1.8237,-1.4672;1.3365,-.6106,1.1288; 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 2018 GEPOL Volume 1053.8150 GEPOL Surface-area 848.0804 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04247957 599.91187578 -1286.95435535 -2128.76341061 841.80905525 -0.14263444 -1369.67156530 682.62908573 2.00646529 45.000042743969 45.000042743969 90.000085487938 -45.135751506204 -4.026914325406 -49.162665831609 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 -531.4270 -530.7093 -530.6585 -530.6047 -530.6032 -530.5980 -530.4948 -530.3500 -530.0978 -31.9258 -30.8457 -30.7473 -30.6642 -30.5436 -30.3246 -30.1482 -30.0756 -29.8092 -17.2434 -17.0785 -16.6134 -16.4075 -16.3812 -16.3488 -16.2357 -16.1981 -15.9903 -15.8410 -13.7055 -13.3974 -13.1342 -12.7237 -12.5823 -12.4923 -12.3277 -12.1164 -11.7650 -10.6994 -10.5937 -10.4487 -10.4315 -10.3515 -10.3326 -10.2029 -10.0460 2.7981 3.4484 4.2000 4.3955 4.7242 4.9862 5.2027 6.1739 6.2684 6.9325 7.6375 7.8642 8.2336 8.9076 9.0535 9.3320 9.6184 10.0926 10.4249 21.1011 21.5709 21.8010 22.4325 22.9837 23.1481 23.2712 23.3831 24.1790 24.5977 24.8185 24.9655 25.1853 25.4423 25.9878 26.2842 26.4523 26.6757 27.0590 27.5804 27.8368 28.0168 28.5627 28.8625 28.9968 29.9854 30.0587 30.7949 31.0488 31.5252 31.5893 31.9226 32.0612 32.4052 32.4840 32.8654 33.1488 33.2996 33.5757 34.3935 34.9478 35.6505 36.1115 37.9694 39.1911 39.9234 46.3907 46.6955 46.7736 47.3622 47.5815 47.7523 47.8697 47.9175 47.9464 48.0170 48.0532 48.1544 48.1756 48.2192 48.3164 48.3654 48.4497 48.5435 48.5980 48.6762 48.8437 48.8993 49.0825 49.4943 49.8228 49.9974 50.9613 51.8903 52.6009 52.6343 52.9703 53.4362 53.7659 53.9306 54.7812 65.0008 67.1305 67.9257 68.4152 69.0786 69.4337 69.5564 69.7924 72.4219 72.7077 72.9687 74.1733 74.4007 74.6185 74.6949 75.4275 75.6225 78.2789 79.2007 686.6081 688.0157 689.4615 691.8321 693.3674 695.0920 695.6214 696.2000 698.2192 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 -0.890683 0.481190 0.474909 0.505771 0.473181 0.464615 -0.896756 0.464848 -0.908049 0.508094 0.465306 0.505055 -0.893171 0.469926 -0.896630 0.481276 -0.932421 0.454713 -0.904203 0.483022 0.475622 -0.865479 0.475004 0.475184 -0.901042 0.474400 0.477169 0.479148 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 8.8907 0.5188 0.5251 0.4942 0.5268 0.5354 8.8968 0.5352 8.9080 0.4919 0.5347 0.4949 8.8932 0.5301 8.8966 0.5187 8.9324 0.5453 8.9042 0.5170 0.5244 8.8655 0.5250 0.5248 8.9010 0.5256 0.5228 0.5209 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 -0.8907 0.4812 0.4749 0.5058 0.4732 0.4646 -0.8968 0.4648 -0.9080 0.5081 0.4653 0.5051 -0.8932 0.4699 -0.8966 0.4813 -0.9324 0.4547 -0.9042 0.4830 0.4756 -0.8655 0.4750 0.4752 -0.9010 0.4744 0.4772 0.4791 1.7120 0.7920 0.7586 0.7724 0.7617 0.8066 1.6526 0.7998 1.6740 0.7671 0.7683 0.7706 1.6966 0.8018 1.7071 0.7546 1.6188 0.8097 1.6665 0.7901 0.7590 1.6930 0.7587 0.7586 1.6700 0.7601 0.7975 0.7957 1.7120 0.7920 0.7586 0.7724 0.7617 0.8066 1.6526 0.7998 1.6740 0.7671 0.7683 0.7706 1.6966 0.8018 1.7071 0.7546 1.6188 0.8097 1.6665 0.7901 0.7590 1.6930 0.7587 0.7586 1.6700 0.7601 0.7975 0.7957 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6298 0.7570 0.1298 0.1550 0.1605 0.5561 0.2120 0.7600 0.6762 0.6957 0.7697 0.1605 0.1046 0.5245 0.5323 0.2418 0.2395 0.6379 0.1024 0.1601 0.7515 0.5974 0.7077 0.1934 0.6328 0.7587 0.7599 0.7598 0.7597 0.6357 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 17 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010135552 -686.975580968490 -0.51449 -0.51363 -1.02812 -2.76435 0.40466 -2.35969 0.67524 0.38633 1.06157 2.78426 7.07703 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8124,-1.8407,.3355;-2.3008,-2.1749,-.4559;-1.9954,-2.4753,1.0366;.4242,1.1733,1.4987;1.8702,.3944,-2.7727;-.0433,-1.7796,.0537;3.5948,.9597,-.1207;3.041,.7397,.6488;-.3144,1.8388,1.2673;-1.2183,1.3278,1.2416;4.2183,.2296,-.1805;-.1225,2.1812,.3094;1.5757,.4414,-1.8574;2.3828,.6333,-1.324;1.5698,.1695,1.7054;1.6439,-.1642,2.6064;.9285,-1.7034,-.0328;1.0714,-1.1302,-.8044;-2.5003,.613,1.151;-2.2964,-.3066,.8487;-2.861,.515,2.039;-3.1054,-2.7466,-1.8376;-2.9801,-3.7012,-1.8568;-4.0503,-2.6362,-1.6894;.1672,2.5932,-1.0919;.8154,3.3053,-1.0574;.6575,1.821,-1.4678;1.3325,-.6106,1.1283; 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 600.0590497088 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 2.398e-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 0.052 sec Total time needed 0.071 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8124,-1.8407,.3355;-2.3008,-2.1749,-.4559;-1.9954,-2.4753,1.0366;.4242,1.1733,1.4987;1.8702,.3944,-2.7727;-.0433,-1.7796,.0537;3.5948,.9597,-.1207;3.041,.7397,.6488;-.3144,1.8388,1.2673;-1.2183,1.3278,1.2416;4.2183,.2296,-.1805;-.1225,2.1812,.3094;1.5757,.4414,-1.8574;2.3828,.6333,-1.324;1.5698,.1695,1.7054;1.6439,-.1642,2.6064;.9285,-1.7034,-.0328;1.0714,-1.1302,-.8044;-2.5003,.613,1.151;-2.2964,-.3066,.8487;-2.861,.515,2.039;-3.1054,-2.7466,-1.8376;-2.9801,-3.7012,-1.8568;-4.0503,-2.6362,-1.6894;.1672,2.5932,-1.0919;.8154,3.3053,-1.0574;.6575,1.821,-1.4678;1.3325,-.6106,1.1283; 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 2015 GEPOL Volume 1053.5001 GEPOL Surface-area 847.7016 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04250843 600.05904971 -1287.10155814 -2129.04279184 841.94123370 -0.14267177 -1369.67770888 682.63520045 2.00645632 45.000044444768 45.000044444768 90.000088889536 -45.136758996207 -4.027070417001 -49.163829413208 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 -531.4267 -530.7077 -530.6629 -530.6005 -530.5988 -530.5927 -530.4890 -530.3419 -530.0965 -31.9291 -30.8507 -30.7481 -30.6656 -30.5470 -30.3281 -30.1486 -30.0759 -29.8077 -17.2446 -17.0831 -16.6124 -16.4091 -16.3853 -16.3486 -16.2395 -16.1998 -15.9958 -15.8447 -13.7047 -13.3998 -13.1352 -12.7263 -12.5859 -12.4908 -12.3281 -12.1166 -11.7642 -10.6996 -10.5926 -10.4499 -10.4310 -10.3494 -10.3308 -10.1992 -10.0454 2.8010 3.4509 4.2041 4.4000 4.7291 4.9958 5.2086 6.1731 6.2692 6.9360 7.6470 7.8699 8.2424 8.9117 9.0608 9.3400 9.6308 10.0966 10.4341 21.0958 21.5638 21.8011 22.4225 22.9808 23.1489 23.2644 23.3864 24.1818 24.5996 24.8241 24.9676 25.1848 25.4406 25.9853 26.2875 26.4500 26.6848 27.0653 27.5810 27.8361 28.0219 28.5664 28.8656 28.9988 29.9795 30.0688 30.8020 31.0580 31.5449 31.6040 31.9392 32.0634 32.4126 32.4773 32.8638 33.1561 33.3059 33.5876 34.3957 34.9539 35.6523 36.1147 37.9714 39.2028 39.9275 46.3939 46.6935 46.7744 47.3634 47.5825 47.7501 47.8678 47.9164 47.9475 48.0167 48.0548 48.1521 48.1734 48.2172 48.3148 48.3647 48.4503 48.5443 48.5982 48.6751 48.8438 48.9005 49.0836 49.4971 49.8233 49.9939 50.9576 51.8985 52.5968 52.6357 52.9662 53.4411 53.7627 53.9336 54.7811 65.0004 67.1499 67.9407 68.4136 69.0806 69.4488 69.5713 69.7995 72.4238 72.7417 72.9830 74.2015 74.4287 74.6408 74.7333 75.4537 75.6613 78.2888 79.2158 686.6166 688.0301 689.4679 691.8544 693.3823 695.0915 695.6426 696.2119 698.2205 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 -0.890981 0.481367 0.474828 0.505765 0.473050 0.464778 -0.896645 0.464832 -0.908010 0.508072 0.465309 0.505134 -0.893397 0.469810 -0.896697 0.481230 -0.932497 0.454620 -0.904204 0.483035 0.475579 -0.865221 0.475129 0.475305 -0.900933 0.474444 0.477171 0.479129 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 8.8910 0.5186 0.5252 0.4942 0.5269 0.5352 8.8966 0.5352 8.9080 0.4919 0.5347 0.4949 8.8934 0.5302 8.8967 0.5188 8.9325 0.5454 8.9042 0.5170 0.5244 8.8652 0.5249 0.5247 8.9009 0.5256 0.5228 0.5209 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 -0.8910 0.4814 0.4748 0.5058 0.4731 0.4648 -0.8966 0.4648 -0.9080 0.5081 0.4653 0.5051 -0.8934 0.4698 -0.8967 0.4812 -0.9325 0.4546 -0.9042 0.4830 0.4756 -0.8652 0.4751 0.4753 -0.9009 0.4744 0.4772 0.4791 1.7117 0.7918 0.7587 0.7725 0.7618 0.8065 1.6529 0.7999 1.6740 0.7671 0.7683 0.7705 1.6960 0.8020 1.7071 0.7546 1.6187 0.8098 1.6665 0.7901 0.7590 1.6937 0.7586 0.7584 1.6702 0.7601 0.7976 0.7957 1.7117 0.7918 0.7587 0.7725 0.7618 0.8065 1.6529 0.7999 1.6740 0.7671 0.7683 0.7705 1.6960 0.8020 1.7071 0.7546 1.6187 0.8098 1.6665 0.7901 0.7590 1.6937 0.7586 0.7584 1.6702 0.7601 0.7976 0.7957 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6288 0.7570 0.1303 0.1551 0.1613 0.5562 0.2120 0.7601 0.6756 0.6957 0.7697 0.1607 0.1047 0.5245 0.5323 0.2418 0.2395 0.6379 0.1021 0.1599 0.7516 0.5973 0.7081 0.1936 0.6327 0.7587 0.7598 0.7597 0.7597 0.6360 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 17 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010140948 -686.975590275691 -0.52070 -0.51646 -1.03716 -2.76604 0.40339 -2.36266 0.67683 0.38462 1.06145 2.79008 7.09181 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8124,-1.8407,.3355;-2.3008,-2.1749,-.4559;-1.9954,-2.4753,1.0366;.4242,1.1733,1.4987;1.8702,.3944,-2.7727;-.0433,-1.7796,.0537;3.5948,.9597,-.1207;3.041,.7397,.6488;-.3144,1.8388,1.2673;-1.2183,1.3278,1.2416;4.2183,.2296,-.1805;-.1225,2.1812,.3094;1.5757,.4414,-1.8574;2.3828,.6333,-1.324;1.5698,.1695,1.7054;1.6439,-.1642,2.6064;.9285,-1.7034,-.0328;1.0714,-1.1302,-.8044;-2.5003,.613,1.151;-2.2964,-.3066,.8487;-2.861,.515,2.039;-3.1054,-2.7466,-1.8376;-2.9801,-3.7012,-1.8568;-4.0503,-2.6362,-1.6894;.1672,2.5932,-1.0919;.8154,3.3053,-1.0574;.6575,1.821,-1.4678;1.3325,-.6106,1.1283; 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 600.0590497088 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 2.398e-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 0.014 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8124,-1.8407,.3355;-2.3008,-2.1749,-.4559;-1.9954,-2.4753,1.0366;.4242,1.1733,1.4987;1.8702,.3944,-2.7727;-.0433,-1.7796,.0537;3.5948,.9597,-.1207;3.041,.7397,.6488;-.3144,1.8388,1.2673;-1.2183,1.3278,1.2416;4.2183,.2296,-.1805;-.1225,2.1812,.3094;1.5757,.4414,-1.8574;2.3828,.6333,-1.324;1.5698,.1695,1.7054;1.6439,-.1642,2.6064;.9285,-1.7034,-.0328;1.0714,-1.1302,-.8044;-2.5003,.613,1.151;-2.2964,-.3066,.8487;-2.861,.515,2.039;-3.1054,-2.7466,-1.8376;-2.9801,-3.7012,-1.8568;-4.0503,-2.6362,-1.6894;.1672,2.5932,-1.0919;.8154,3.3053,-1.0574;.6575,1.821,-1.4678;1.3325,-.6106,1.1283; 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 2015 GEPOL Volume 1053.5001 GEPOL Surface-area 847.7016 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04249327 600.05904971 -1287.10154298 -2129.04207432 841.94053134 -0.14267204 -1369.67664773 682.63415445 2.00645784 45.000044444093 45.000044444093 90.000088888187 -45.136731241633 -4.027069808758 -49.163801050391 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 -531.4249 -530.7076 -530.6628 -530.6008 -530.5982 -530.5895 -530.4881 -530.3392 -530.0967 -31.9281 -30.8507 -30.7473 -30.6648 -30.5468 -30.3272 -30.1481 -30.0748 -29.8076 -17.2439 -17.0824 -16.6119 -16.4088 -16.3845 -16.3486 -16.2399 -16.1991 -15.9951 -15.8443 -13.7041 -13.3995 -13.1344 -12.7259 -12.5855 -12.4900 -12.3275 -12.1161 -11.7638 -10.6988 -10.5923 -10.4496 -10.4306 -10.3489 -10.3301 -10.1981 -10.0453 2.8014 3.4512 4.2044 4.4004 4.7294 4.9965 5.2089 6.1730 6.2692 6.9364 7.6475 7.8704 8.2429 8.9122 9.0614 9.3403 9.6308 10.0971 10.4347 21.0961 21.5643 21.8016 22.4227 22.9810 23.1493 23.2644 23.3868 24.1824 24.5999 24.8245 24.9680 25.1852 25.4411 25.9856 26.2880 26.4503 26.6856 27.0653 27.5811 27.8363 28.0224 28.5667 28.8662 28.9992 29.9800 30.0692 30.8020 31.0583 31.5448 31.6047 31.9397 32.0636 32.4129 32.4781 32.8643 33.1565 33.3063 33.5882 34.3961 34.9543 35.6528 36.1152 37.9716 39.2030 39.9282 46.3943 46.6942 46.7750 47.3639 47.5832 47.7503 47.8680 47.9167 47.9478 48.0176 48.0554 48.1525 48.1734 48.2177 48.3150 48.3650 48.4510 48.5447 48.5986 48.6756 48.8443 48.9005 49.0843 49.4976 49.8239 49.9943 50.9579 51.8991 52.5971 52.6361 52.9666 53.4418 53.7631 53.9341 54.7815 65.0001 67.1510 67.9411 68.4145 69.0809 69.4490 69.5719 69.7998 72.4235 72.7427 72.9838 74.2023 74.4289 74.6416 74.7335 75.4540 75.6616 78.2895 79.2165 686.6169 688.0314 689.4692 691.8547 693.3841 695.0929 695.6429 696.2121 698.2221 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 -0.891009 0.481392 0.474823 0.505762 0.473030 0.464791 -0.896625 0.464819 -0.908000 0.508069 0.465317 0.505121 -0.893396 0.469807 -0.896702 0.481224 -0.932509 0.454613 -0.904203 0.483037 0.475577 -0.865220 0.475140 0.475313 -0.900907 0.474444 0.477166 0.479126 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 8.8910 0.5186 0.5252 0.4942 0.5270 0.5352 8.8966 0.5352 8.9080 0.4919 0.5347 0.4949 8.8934 0.5302 8.8967 0.5188 8.9325 0.5454 8.9042 0.5170 0.5244 8.8652 0.5249 0.5247 8.9009 0.5256 0.5228 0.5209 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 -0.8910 0.4814 0.4748 0.5058 0.4730 0.4648 -0.8966 0.4648 -0.9080 0.5081 0.4653 0.5051 -0.8934 0.4698 -0.8967 0.4812 -0.9325 0.4546 -0.9042 0.4830 0.4756 -0.8652 0.4751 0.4753 -0.9009 0.4744 0.4772 0.4791 1.7117 0.7918 0.7587 0.7725 0.7618 0.8065 1.6529 0.7999 1.6740 0.7671 0.7683 0.7705 1.6960 0.8020 1.7071 0.7546 1.6187 0.8098 1.6665 0.7901 0.7590 1.6937 0.7586 0.7584 1.6702 0.7601 0.7976 0.7957 1.7117 0.7918 0.7587 0.7725 0.7618 0.8065 1.6529 0.7999 1.6740 0.7671 0.7683 0.7705 1.6960 0.8020 1.7071 0.7546 1.6187 0.8098 1.6665 0.7901 0.7590 1.6937 0.7586 0.7584 1.6702 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