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:-3.6238,-1.992,.1325;-3.5993,-2.8949,-.2028;-3.9249,-2.084,1.0413;2.298,.449,1.0784;-2.6793,2.5907,-1.06;.1928,-2.1445,.9121;-1.0426,-1.1333,.2227;-.8619,-.8054,-.6785;1.9001,1.3394,.7221;.8892,1.3609,.9619;-1.9749,-1.448,.2095;1.9647,1.32,-.3018;-1.7169,2.5233,-1.0352;-1.3919,3.3732,-1.3564;2.8553,-.8279,1.5568;2.1382,-1.5173,1.5072;.9044,-2.6248,1.3905;1.1927,-3.3173,.7821;-.5641,1.3409,1.2578;-.9799,1.8899,.566;-.8127,.4218,1.0037;-.5235,.2986,-2.1438;-.8557,.0803,-3.0211;-1.0255,1.0908,-1.8593;1.9938,1.2464,-1.8215;2.6159,.5488,-2.0582;1.1065,.8797,-2.0422;3.0623,-.736,2.4943; 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 603.3789430995 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 2.432e-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 0.010 sec Total time needed 0.016 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:-3.6238,-1.992,.1325;-3.5993,-2.8949,-.2028;-3.9249,-2.084,1.0413;2.298,.449,1.0784;-2.6793,2.5907,-1.06;.1928,-2.1445,.9121;-1.0426,-1.1333,.2227;-.8619,-.8054,-.6785;1.9001,1.3394,.7221;.8892,1.3609,.9619;-1.9749,-1.448,.2095;1.9647,1.32,-.3018;-1.7169,2.5233,-1.0352;-1.3919,3.3732,-1.3564;2.8553,-.8279,1.5568;2.1382,-1.5173,1.5072;.9044,-2.6248,1.3905;1.1927,-3.3173,.7821;-.5641,1.3409,1.2578;-.9799,1.8899,.566;-.8127,.4218,1.0037;-.5235,.2986,-2.1438;-.8557,.0803,-3.0211;-1.0255,1.0908,-1.8593;1.9938,1.2464,-1.8215;2.6159,.5488,-2.0582;1.1065,.8797,-2.0422;3.0623,-.736,2.4943; 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 2013 GEPOL Volume 1054.0785 GEPOL Surface-area 851.2178 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04278638 603.37894310 -1290.42172948 -2135.66239778 845.24066830 -0.14225184 -1369.65034640 682.60756002 2.00649748 44.999988002267 44.999988002267 89.999976004533 -45.134110243031 -4.026469420068 -49.160579663100 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 -531.3139 -530.9308 -530.6356 -530.5993 -530.5649 -530.4991 -530.3801 -530.2921 -530.2168 -31.8101 -30.9214 -30.6723 -30.6461 -30.5205 -30.3887 -30.2032 -29.9857 -29.7941 -17.0918 -16.9967 -16.5771 -16.4778 -16.3001 -16.2355 -16.2125 -16.1949 -16.0437 -15.9254 -13.5871 -13.5399 -13.1315 -12.9573 -12.5836 -12.3902 -12.2405 -12.0590 -11.6993 -10.6883 -10.5413 -10.4828 -10.4127 -10.3736 -10.3076 -10.1721 -10.0930 2.7389 3.6681 3.9214 4.3009 4.7348 5.1384 5.5138 6.0818 6.2078 6.6873 7.4751 7.8139 8.5553 8.8690 8.9144 9.3829 9.6716 10.1368 10.4534 20.7613 21.3696 22.0897 22.6230 23.0504 23.1915 23.4197 23.5792 23.8600 24.1659 24.7758 25.2744 25.4265 25.6467 25.9898 26.2851 26.6033 26.7719 27.1054 27.2229 27.5565 27.9820 28.5797 28.7873 29.1696 29.6051 30.2327 30.5776 31.1992 31.2388 31.7301 31.7674 31.8273 32.2146 32.4444 32.7748 33.1936 33.5644 34.0660 34.3307 34.9813 36.1209 36.9375 37.5549 38.8384 39.5576 46.4632 46.8297 46.9613 47.2250 47.6988 47.8064 47.8676 47.9490 47.9533 48.0299 48.0746 48.1910 48.2433 48.2700 48.3258 48.3530 48.4314 48.4507 48.5584 48.6511 48.7217 48.8970 49.2235 49.5290 49.9215 50.0307 51.1074 51.9646 52.4676 53.0675 53.2901 53.6979 54.0639 54.3133 54.7612 64.9928 65.0515 68.1893 68.4055 68.9574 69.1159 69.4406 70.9041 72.1100 72.5339 73.0972 73.4632 74.2436 74.5126 74.6638 75.2182 75.8578 78.6348 79.1422 686.2812 688.2436 689.1723 691.2463 692.9993 694.8275 695.7216 696.4715 698.4580 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 -0.867363 0.473413 0.473795 0.505328 0.484965 0.470924 -0.924640 0.466562 -0.913247 0.500860 0.471200 0.501365 -0.849265 0.484848 -0.909273 0.476177 -0.911788 0.463403 -0.927153 0.468465 0.467730 -0.885164 0.477108 0.478946 -0.900546 0.473753 0.476020 0.473576 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 8.8674 0.5266 0.5262 0.4947 0.5150 0.5291 8.9246 0.5334 8.9132 0.4991 0.5288 0.4986 8.8493 0.5152 8.9093 0.5238 8.9118 0.5366 8.9272 0.5315 0.5323 8.8852 0.5229 0.5211 8.9005 0.5262 0.5240 0.5264 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 -0.8674 0.4734 0.4738 0.5053 0.4850 0.4709 -0.9246 0.4666 -0.9132 0.5009 0.4712 0.5014 -0.8493 0.4848 -0.9093 0.4762 -0.9118 0.4634 -0.9272 0.4685 0.4677 -0.8852 0.4771 0.4789 -0.9005 0.4738 0.4760 0.4736 1.6878 0.7603 0.7597 0.7703 0.7494 0.8004 1.6714 0.8002 1.6638 0.7767 0.8038 0.7767 1.7505 0.7495 1.6560 0.8007 1.6390 0.7699 1.6448 0.7989 0.8058 1.7126 0.7581 0.7873 1.6680 0.7607 0.7962 0.7605 1.6878 0.7603 0.7597 0.7703 0.7494 0.8004 1.6714 0.8002 1.6638 0.7767 0.8038 0.7767 1.7505 0.7495 1.6560 0.8007 1.6390 0.7699 1.6448 0.7989 0.8058 1.7126 0.7581 0.7873 1.6680 0.7607 0.7962 0.7605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7615 0.7612 0.1534 0.5274 0.2414 0.7487 0.1399 0.6591 0.6794 0.6486 0.1495 0.1176 0.5255 0.5478 0.2502 0.2283 0.7487 0.1089 0.1252 0.6190 0.7604 0.1803 0.7705 0.6887 0.6560 0.7566 0.6569 0.1474 0.7608 0.6472 0 1 0 2 0 10 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 19 12 23 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010156474 -686.975921908095 -2.50792 0.17145 -2.33648 -1.07751 0.59683 -0.48068 -2.16631 -0.15669 -2.32300 3.32964 8.46328 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:-3.6228,-1.9911,.1334;-3.5938,-2.8935,-.2009;-3.9232,-2.0856,1.043;2.2913,.4457,1.0797;-2.6769,2.5899,-1.0586;.1793,-2.1494,.9295;-1.0412,-1.1317,.2226;-.8573,-.804,-.6779;1.8995,1.3379,.7217;.8882,1.3631,.9585;-1.9727,-1.4486,.2056;1.9673,1.3163,-.3021;-1.7161,2.5237,-1.0333;-1.3942,3.3709,-1.3598;2.8553,-.8282,1.556;2.1404,-1.5183,1.5053;.908,-2.624,1.3879;1.1916,-3.3049,.7692;-.5642,1.3413,1.2584;-.9837,1.888,.5674;-.8117,.4217,1.0057;-.5237,.2993,-2.1428;-.8547,.0799,-3.02;-1.0231,1.0939,-1.8609;1.9949,1.2449,-1.8221;2.6165,.5474,-2.0581;1.107,.8795,-2.043;3.0572,-.7357,2.4937; 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 603.5595217231 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 2.424e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.041 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:-3.6228,-1.9911,.1334;-3.5938,-2.8935,-.2009;-3.9232,-2.0856,1.043;2.2913,.4457,1.0797;-2.6769,2.5899,-1.0586;.1793,-2.1494,.9295;-1.0412,-1.1317,.2226;-.8573,-.804,-.6779;1.8995,1.3379,.7217;.8882,1.3631,.9585;-1.9727,-1.4486,.2056;1.9673,1.3163,-.3021;-1.7161,2.5237,-1.0333;-1.3942,3.3709,-1.3598;2.8553,-.8282,1.556;2.1404,-1.5183,1.5053;.908,-2.624,1.3879;1.1916,-3.3049,.7692;-.5642,1.3413,1.2584;-.9837,1.888,.5674;-.8117,.4217,1.0057;-.5237,.2993,-2.1428;-.8547,.0799,-3.02;-1.0231,1.0939,-1.8609;1.9949,1.2449,-1.8221;2.6165,.5474,-2.0581;1.107,.8795,-2.043;3.0572,-.7357,2.4937; 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 2012 GEPOL Volume 1053.7287 GEPOL Surface-area 851.0262 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -687.04286062 603.55952172 -1290.60238234 -2135.99774822 845.39536588 -0.14223728 -1369.66564411 682.62278350 2.00647514 44.999987471933 44.999987471933 89.999974943866 -45.136234669519 -4.026689556092 -49.162924225610 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 -531.3131 -530.9200 -530.6353 -530.6013 -530.5631 -530.4926 -530.3772 -530.2901 -530.2060 -31.8132 -30.9361 -30.6751 -30.6514 -30.5316 -30.3927 -30.2071 -29.9930 -29.8000 -17.0895 -16.9991 -16.5816 -16.4901 -16.3011 -16.2408 -16.2116 -16.1939 -16.0607 -15.9251 -13.5931 -13.5441 -13.1348 -12.9629 -12.5888 -12.3902 -12.2497 -12.0626 -11.6959 -10.6915 -10.5437 -10.4834 -10.4132 -10.3752 -10.3048 -10.1626 -10.1030 2.7454 3.6750 3.9287 4.3102 4.7436 5.1515 5.5230 6.1004 6.2056 6.6978 7.4809 7.8192 8.5665 8.8728 8.9229 9.3906 9.6683 10.1384 10.4633 20.7535 21.3737 22.0788 22.6118 23.0486 23.1891 23.4269 23.5850 23.8743 24.1635 24.7770 25.2517 25.4282 25.6560 25.9945 26.2925 26.6174 26.7890 27.1079 27.2256 27.5710 27.9917 28.6109 28.8087 29.1764 29.6107 30.2351 30.5820 31.2049 31.2422 31.7278 31.7683 31.8212 32.2112 32.4425 32.7767 33.2054 33.5843 34.1059 34.3498 35.0007 36.1311 36.9315 37.5603 38.8406 39.5685 46.4723 46.8303 46.9639 47.2246 47.6939 47.8026 47.8648 47.9373 47.9467 48.0197 48.0682 48.1908 48.2402 48.2731 48.3205 48.3553 48.4179 48.4457 48.5529 48.6484 48.7229 48.9013 49.2347 49.5352 49.9168 50.0318 51.1003 51.9717 52.4541 53.0612 53.2908 53.7159 54.0572 54.3228 54.7583 65.0371 65.0590 68.2022 68.4367 68.9711 69.1293 69.4640 70.9476 72.1839 72.5175 73.0960 73.4717 74.2946 74.5381 74.6795 75.2225 75.9388 78.6345 79.1446 686.2937 688.2539 689.1797 691.2576 693.0081 694.8285 695.7400 696.4800 698.4704 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 -0.867279 0.473343 0.473775 0.505195 0.484796 0.470866 -0.924809 0.466675 -0.913170 0.500797 0.471077 0.501306 -0.848947 0.484709 -0.909123 0.476329 -0.911625 0.463355 -0.927224 0.468503 0.467747 -0.885142 0.477138 0.478978 -0.900509 0.473758 0.476005 0.473474 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 8.8673 0.5267 0.5262 0.4948 0.5152 0.5291 8.9248 0.5333 8.9132 0.4992 0.5289 0.4987 8.8489 0.5153 8.9091 0.5237 8.9116 0.5366 8.9272 0.5315 0.5323 8.8851 0.5229 0.5210 8.9005 0.5262 0.5240 0.5265 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 -0.8673 0.4733 0.4738 0.5052 0.4848 0.4709 -0.9248 0.4667 -0.9132 0.5008 0.4711 0.5013 -0.8489 0.4847 -0.9091 0.4763 -0.9116 0.4634 -0.9272 0.4685 0.4677 -0.8851 0.4771 0.4790 -0.9005 0.4738 0.4760 0.4735 1.6879 0.7603 0.7597 0.7704 0.7495 0.8007 1.6713 0.8002 1.6637 0.7768 0.8038 0.7767 1.7511 0.7496 1.6563 0.8006 1.6394 0.7698 1.6448 0.7989 0.8058 1.7127 0.7581 0.7873 1.6680 0.7607 0.7962 0.7606 1.6879 0.7603 0.7597 0.7704 0.7495 0.8007 1.6713 0.8002 1.6637 0.7768 0.8038 0.7767 1.7511 0.7496 1.6563 0.8006 1.6394 0.7698 1.6448 0.7989 0.8058 1.7127 0.7581 0.7873 1.6680 0.7607 0.7962 0.7606 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7615 0.7613 0.1534 0.5271 0.2417 0.7489 0.1399 0.6594 0.6791 0.6487 0.1495 0.1177 0.5257 0.5479 0.2502 0.2284 0.7489 0.1089 0.1252 0.6190 0.7606 0.1803 0.7704 0.6887 0.6561 0.7565 0.6569 0.1474 0.7608 0.6472 0 1 0 2 0 10 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 19 12 23 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010161559 -686.975994854432 -2.52537 0.17151 -2.35385 -1.08170 0.59653 -0.48517 -2.16605 -0.15860 -2.32465 3.34365 8.49889 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:-3.6221,-1.9914,.1348;-3.5861,-2.8939,-.1982;-3.9203,-2.0891,1.0453;2.2957,.4445,1.0755;-2.6752,2.5876,-1.057;.1823,-2.1404,.9286;-1.0419,-1.13,.2238;-.8569,-.8013,-.6763;1.8987,1.3361,.721;.8886,1.3563,.9622;-1.9735,-1.4457,.2062;1.9642,1.3174,-.303;-1.7151,2.5238,-1.0316;-1.3969,3.3691,-1.364;2.8516,-.831,1.5569;2.1351,-1.519,1.5076;.9044,-2.6248,1.3851;1.1921,-3.2929,.7566;-.5649,1.342,1.2592;-.9832,1.8882,.5672;-.8137,.4228,1.0066;-.5227,.2999,-2.1415;-.8531,.0794,-3.0186;-1.023,1.094,-1.8596;1.9969,1.2416,-1.823;2.6183,.5434,-2.0565;1.1086,.8772,-2.044;3.0495,-.7355,2.4948; 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 603.7626042262 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 2.426e-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 0.019 sec Total time needed 0.025 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:-3.6221,-1.9914,.1348;-3.5861,-2.8939,-.1982;-3.9203,-2.0891,1.0453;2.2957,.4445,1.0755;-2.6752,2.5876,-1.057;.1823,-2.1404,.9286;-1.0419,-1.13,.2238;-.8569,-.8013,-.6763;1.8987,1.3361,.721;.8886,1.3563,.9622;-1.9735,-1.4457,.2062;1.9642,1.3174,-.303;-1.7151,2.5238,-1.0316;-1.3969,3.3691,-1.364;2.8516,-.831,1.5569;2.1351,-1.519,1.5076;.9044,-2.6248,1.3851;1.1921,-3.2929,.7566;-.5649,1.342,1.2592;-.9832,1.8882,.5672;-.8137,.4228,1.0066;-.5227,.2999,-2.1415;-.8531,.0794,-3.0186;-1.023,1.094,-1.8596;1.9969,1.2416,-1.823;2.6183,.5434,-2.0565;1.1086,.8772,-2.044;3.0495,-.7355,2.4948; 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 1053.4741 GEPOL Surface-area 850.6042 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04291290 603.76260423 -1290.80551713 -2136.37587652 845.57035940 -0.14253846 -1369.68334105 682.64042815 2.00644920 44.999984695677 44.999984695677 89.999969391355 -45.138126481053 -4.026874711919 -49.165001192972 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 -531.3155 -530.9318 -530.6373 -530.6017 -530.5628 -530.4980 -530.3748 -530.2915 -530.2163 -31.8141 -30.9495 -30.6799 -30.6560 -30.5427 -30.3961 -30.2115 -30.0011 -29.8067 -17.0878 -17.0047 -16.5851 -16.5004 -16.3046 -16.2418 -16.2155 -16.1899 -16.0739 -15.9267 -13.5983 -13.5481 -13.1387 -12.9687 -12.5938 -12.3903 -12.2561 -12.0735 -11.7036 -10.6994 -10.5442 -10.4841 -10.4132 -10.3761 -10.3054 -10.1722 -10.1009 2.7474 3.6783 3.9299 4.3145 4.7486 5.1577 5.5275 6.1064 6.2035 6.7070 7.4849 7.8209 8.5720 8.8740 8.9335 9.4004 9.6864 10.1405 10.4620 20.7508 21.3737 22.0836 22.5990 23.0431 23.1921 23.4135 23.5805 23.8747 24.1637 24.7748 25.2475 25.4261 25.6590 25.9927 26.3013 26.6165 26.8012 27.1167 27.2342 27.5806 27.9972 28.6214 28.8073 29.1992 29.6111 30.2410 30.5848 31.2122 31.2521 31.7393 31.7835 31.8267 32.2069 32.4518 32.7832 33.2017 33.5856 34.1133 34.3535 35.0189 36.1495 36.9561 37.5722 38.8331 39.5665 46.4740 46.8273 46.9575 47.2302 47.6879 47.7981 47.8665 47.9274 47.9444 48.0108 48.0584 48.1889 48.2331 48.2687 48.3185 48.3583 48.4122 48.4447 48.5542 48.6427 48.7201 48.8999 49.2241 49.5215 49.9196 50.0268 51.0924 51.9592 52.4622 53.0553 53.2971 53.7088 54.0660 54.3197 54.7628 65.0337 65.0779 68.2149 68.4549 68.9836 69.1558 69.4871 70.9613 72.2113 72.5085 73.1021 73.4927 74.3318 74.6065 74.7075 75.2382 75.9604 78.6357 79.1567 686.2931 688.2599 689.1962 691.2730 693.0182 694.8254 695.7696 696.4909 698.4680 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 -0.867116 0.473279 0.473759 0.505299 0.484874 0.471112 -0.924963 0.466762 -0.913192 0.500775 0.471129 0.501347 -0.849218 0.484840 -0.909241 0.476338 -0.912056 0.463422 -0.927376 0.468562 0.467793 -0.885133 0.477195 0.479079 -0.900624 0.473758 0.476098 0.473498 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 8.8671 0.5267 0.5262 0.4947 0.5151 0.5289 8.9250 0.5332 8.9132 0.4992 0.5289 0.4987 8.8492 0.5152 8.9092 0.5237 8.9121 0.5366 8.9274 0.5314 0.5322 8.8851 0.5228 0.5209 8.9006 0.5262 0.5239 0.5265 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 -0.8671 0.4733 0.4738 0.5053 0.4849 0.4711 -0.9250 0.4668 -0.9132 0.5008 0.4711 0.5013 -0.8492 0.4848 -0.9092 0.4763 -0.9121 0.4634 -0.9274 0.4686 0.4678 -0.8851 0.4772 0.4791 -0.9006 0.4738 0.4761 0.4735 1.6882 0.7603 0.7597 0.7703 0.7494 0.8006 1.6712 0.8002 1.6638 0.7769 0.8038 0.7768 1.7509 0.7495 1.6561 0.8006 1.6391 0.7697 1.6446 0.7988 0.8057 1.7127 0.7580 0.7872 1.6679 0.7607 0.7961 0.7605 1.6882 0.7603 0.7597 0.7703 0.7494 0.8006 1.6712 0.8002 1.6638 0.7769 0.8038 0.7768 1.7509 0.7495 1.6561 0.8006 1.6391 0.7697 1.6446 0.7988 0.8057 1.7127 0.7580 0.7872 1.6679 0.7607 0.7961 0.7605 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7616 0.7614 0.1536 0.5272 0.2416 0.7489 0.1402 0.6590 0.6788 0.6485 0.1495 0.1179 0.5258 0.5479 0.2501 0.2284 0.7488 0.1089 0.1251 0.6188 0.7606 0.1805 0.7704 0.6887 0.6560 0.7564 0.6568 0.1474 0.7608 0.6471 0 1 0 2 0 10 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 19 12 23 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010171245 -686.976007691639 -2.51284 0.17152 -2.34132 -1.06614 0.59715 -0.46899 -2.17351 -0.16097 -2.33448 3.33939 8.48805 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:-3.6221,-1.9914,.1348;-3.5861,-2.8939,-.1982;-3.9203,-2.0891,1.0453;2.2957,.4445,1.0755;-2.6752,2.5876,-1.057;.1823,-2.1404,.9286;-1.0419,-1.13,.2238;-.8569,-.8013,-.6763;1.8987,1.3361,.721;.8886,1.3563,.9622;-1.9735,-1.4457,.2062;1.9642,1.3174,-.303;-1.7151,2.5238,-1.0316;-1.3969,3.3691,-1.364;2.8516,-.831,1.5569;2.1351,-1.519,1.5076;.9044,-2.6248,1.3851;1.1921,-3.2929,.7566;-.5649,1.342,1.2592;-.9832,1.8882,.5672;-.8137,.4228,1.0066;-.5227,.2999,-2.1415;-.8531,.0794,-3.0186;-1.023,1.094,-1.8596;1.9969,1.2416,-1.823;2.6183,.5434,-2.0565;1.1086,.8772,-2.044;3.0495,-.7355,2.4948; 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 603.7626042262 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 2.426e-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 0.018 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.6221,-1.9914,.1348;-3.5861,-2.8939,-.1982;-3.9203,-2.0891,1.0453;2.2957,.4445,1.0755;-2.6752,2.5876,-1.057;.1823,-2.1404,.9286;-1.0419,-1.13,.2238;-.8569,-.8013,-.6763;1.8987,1.3361,.721;.8886,1.3563,.9622;-1.9735,-1.4457,.2062;1.9642,1.3174,-.303;-1.7151,2.5238,-1.0316;-1.3969,3.3691,-1.364;2.8516,-.831,1.5569;2.1351,-1.519,1.5076;.9044,-2.6248,1.3851;1.1921,-3.2929,.7566;-.5649,1.342,1.2592;-.9832,1.8882,.5672;-.8137,.4228,1.0066;-.5227,.2999,-2.1415;-.8531,.0794,-3.0186;-1.023,1.094,-1.8596;1.9969,1.2416,-1.823;2.6183,.5434,-2.0565;1.1086,.8772,-2.044;3.0495,-.7355,2.4948; 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 1053.4741 GEPOL Surface-area 850.6042 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -687.04285408 603.76260423 -1290.80545830 -2136.37245751 845.56699920 -0.14253795 -1369.67954940 682.63669533 2.00645462 44.999984694491 44.999984694491 89.999969388983 -45.138018832135 -4.026871144881 -49.164889977017 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 -531.3151 -530.9211 -530.6358 -530.6040 -530.5609 -530.4922 -530.3744 -530.2899 -530.2046 -31.8138 -30.9462 -30.6796 -30.6546 -30.5401 -30.3954 -30.2102 -29.9988 -29.8047 -17.0873 -17.0046 -16.5843 -16.4970 -16.3033 -16.2398 -16.2149 -16.1905 -16.0706 -15.9262 -13.5969 -13.5465 -13.1372 -12.9676 -12.5928 -12.3891 -12.2554 -12.0713 -11.7018 -10.6957 -10.5432 -10.4835 -10.4134 -10.3752 -10.3049 -10.1692 -10.0987 2.7482 3.6791 3.9307 4.3154 4.7493 5.1587 5.5282 6.1082 6.2030 6.7075 7.4854 7.8218 8.5734 8.8746 8.9344 9.4011 9.6877 10.1407 10.4630 20.7510 21.3740 22.0844 22.5992 23.0443 23.1927 23.4142 23.5811 23.8763 24.1642 24.7756 25.2500 25.4266 25.6597 25.9932 26.3024 26.6173 26.8031 27.1170 27.2355 27.5811 27.9983 28.6225 28.8082 29.2007 29.6129 30.2418 30.5861 31.2138 31.2517 31.7398 31.7845 31.8284 32.2086 32.4533 32.7844 33.2034 33.5872 34.1149 34.3549 35.0201 36.1508 36.9569 37.5727 38.8336 39.5676 46.4749 46.8275 46.9581 47.2312 47.6885 47.7989 47.8674 47.9296 47.9450 48.0135 48.0603 48.1897 48.2354 48.2690 48.3190 48.3581 48.4141 48.4460 48.5553 48.6454 48.7213 48.8995 49.2262 49.5227 49.9199 50.0281 51.0938 51.9610 52.4633 53.0561 53.2983 53.7108 54.0668 54.3209 54.7635 65.0332 65.0805 68.2159 68.4561 68.9848 69.1579 69.4885 70.9619 72.2142 72.5078 73.1027 73.4934 74.3328 74.6082 74.7089 75.2389 75.9629 78.6359 79.1573 686.2968 688.2629 689.1993 691.2776 693.0215 694.8269 695.7759 696.4924 698.4688 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 -0.867139 0.473298 0.473757 0.505294 0.484819 0.471087 -0.924967 0.466751 -0.913206 0.500769 0.471141 0.501344 -0.849052 0.484780 -0.909193 0.476310 -0.911904 0.463350 -0.927383 0.468545 0.467791 -0.885129 0.477191 0.479057 -0.900600 0.473754 0.476086 0.473451 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 8.8671 0.5267 0.5262 0.4947 0.5152 0.5289 8.9250 0.5332 8.9132 0.4992 0.5289 0.4987 8.8491 0.5152 8.9092 0.5237 8.9119 0.5367 8.9274 0.5315 0.5322 8.8851 0.5228 0.5209 8.9006 0.5262 0.5239 0.5265 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 -0.8671 0.4733 0.4738 0.5053 0.4848 0.4711 -0.9250 0.4668 -0.9132 0.5008 0.4711 0.5013 -0.8491 0.4848 -0.9092 0.4763 -0.9119 0.4633 -0.9274 0.4685 0.4678 -0.8851 0.4772 0.4791 -0.9006 0.4738 0.4761 0.4735 1.6882 0.7603 0.7597 0.7703 0.7494 0.8006 1.6712 0.8002 1.6638 0.7769 0.8038 0.7768 1.7511 0.7495 1.6562 0.8006 1.6393 0.7698 1.6446 0.7989 0.8057 1.7127 0.7580 0.7872 1.6679 0.7607 0.7961 0.7606 1.6882 0.7603 0.7597 0.7703 0.7494 0.8006 1.6712 0.8002 1.6638 0.7769 0.8038 0.7768 1.7511 0.7495 1.6562 0.8006 1.6393 0.7698 1.6446 0.7989 0.8057 1.7127 0.7580 0.7872 1.6679 0.7607 0.7961 0.7606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7615 0.7614 0.1536 0.5271 0.2416 0.7490 0.1402 0.6590 0.6788 0.6485 0.1495 0.1179 0.5258 0.5478 0.2501 0.2284 0.7489 0.1089 0.1252 0.6188 0.7606 0.1806 0.7705 0.6887 0.6560 0.7564 0.6568 0.1474 0.7608 0.6471 0 1 0 2 0 10 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 19 12 23 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010171245 -686.975948866410 -2.51284 0.17130 -2.34154 -1.06614 0.59696 -0.46918 -2.17351 -0.16103 -2.33453 3.33961 8.48861