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:-2.3018,-.182,.8695;-2.5665,.355,.0814;-3.1159,-.3736,1.3465;.7625,1.2729,1.3877;-.1397,-2.3165,-.1131;1.0497,-2.6792,1.8671;-2.8317,1.1523,-1.4044;-2.4993,2.0464,-1.2711;1.5825,1.4688,.7867;2.1993,.6478,.785;-2.1205,.7035,-1.9051;1.2643,1.6421,-.181;-.9517,-2.1259,-.6146;-1.4843,-1.5691,-.0155;-.3825,1.0104,2.2868;-1.1181,.5861,1.7785;1.3566,-2.6258,.9547;1.744,-3.4901,.7751;3.1063,-.5576,.7563;3.6474,-.5543,1.5531;2.5228,-1.3437,.8439;-.6271,-.1797,-2.3952;-.516,-.532,-3.284;-.6655,-.9581,-1.7798;.8263,1.9107,-1.5759;1.6152,1.9665,-2.1265;.3353,1.119,-1.9045;-.7318,1.8605,2.5757; 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 611.5806727774 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 2.438e-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 1.501 sec Total time needed 1.507 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:-2.3018,-.182,.8695;-2.5665,.355,.0814;-3.1159,-.3736,1.3465;.7625,1.2729,1.3877;-.1397,-2.3165,-.1131;1.0497,-2.6792,1.8671;-2.8317,1.1523,-1.4044;-2.4993,2.0464,-1.2711;1.5825,1.4688,.7867;2.1993,.6478,.785;-2.1205,.7035,-1.9051;1.2643,1.6421,-.181;-.9517,-2.1259,-.6146;-1.4843,-1.5691,-.0155;-.3825,1.0104,2.2868;-1.1181,.5861,1.7785;1.3566,-2.6258,.9547;1.744,-3.4901,.7751;3.1063,-.5576,.7563;3.6474,-.5543,1.5531;2.5228,-1.3437,.8439;-.6271,-.1797,-2.3952;-.516,-.532,-3.284;-.6655,-.9581,-1.7798;.8263,1.9107,-1.5759;1.6152,1.9665,-2.1265;.3353,1.119,-1.9045;-.7318,1.8605,2.5757; 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 2014 GEPOL Volume 1047.7241 GEPOL Surface-area 842.9126 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04421759 611.58067278 -1298.62489037 -2151.66958458 853.04469421 -0.14168691 -1369.68585868 682.64164109 2.00644932 44.999983455669 44.999983455669 89.999966911338 -45.140281205497 -4.028156732533 -49.168437938029 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 -531.3381 -531.0296 -530.6049 -530.5704 -530.5571 -530.5362 -530.4624 -530.2823 -529.9978 -31.8458 -31.0081 -30.7640 -30.6815 -30.4591 -30.2358 -30.2141 -30.0680 -29.7025 -17.2107 -17.1558 -16.5424 -16.5327 -16.4036 -16.3839 -16.3689 -16.2073 -15.9293 -15.7953 -13.7423 -13.2810 -13.1981 -13.0568 -12.6130 -12.2480 -12.2280 -12.1062 -11.5707 -10.7136 -10.6549 -10.4675 -10.4464 -10.3314 -10.3237 -10.1774 -9.9782 2.7539 3.4862 4.1141 4.3645 4.9050 5.0373 5.1742 6.0497 6.3563 6.9611 7.9291 8.0148 8.3805 8.8864 9.1223 9.4051 9.6658 10.3728 10.5501 21.3409 21.6626 22.0060 22.4800 22.7836 23.2128 23.4404 23.7100 23.8552 23.9698 24.2379 24.7189 25.4708 25.6768 26.0602 26.0845 26.6791 26.7912 27.1020 27.4380 27.5645 27.9753 28.4604 28.9224 29.0492 30.1051 30.4412 30.5540 31.0147 31.3515 31.4733 32.0866 32.3083 32.4631 32.9606 33.0283 33.2527 33.3129 33.7690 34.3217 34.4204 34.6264 36.5953 38.3516 39.1046 39.7620 45.5409 46.8128 46.8486 47.4780 47.5870 47.8496 47.8671 47.9052 47.9275 48.0667 48.1397 48.1830 48.2014 48.2673 48.3549 48.3784 48.4184 48.4927 48.6236 48.7717 48.8107 49.0411 49.1553 49.6035 50.1693 50.3345 51.2928 51.9846 52.8576 53.1236 53.3549 53.5430 53.8446 54.3057 54.5697 64.6895 67.6991 68.2960 68.6631 69.0290 69.3266 69.9158 70.0421 72.1848 73.2181 73.4876 74.2522 74.5428 74.7606 74.8329 75.5316 75.8539 78.9066 78.9779 685.6614 688.7473 691.2722 691.5631 693.6332 694.7289 695.6728 696.2547 698.3434 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 -0.893299 0.473686 0.475070 0.507627 0.459110 0.485810 -0.903917 0.463380 -0.914689 0.504949 0.466444 0.507487 -0.937213 0.457433 -0.906779 0.482263 -0.844496 0.487101 -0.899681 0.475158 0.479919 -0.901103 0.474624 0.475029 -0.906175 0.474870 0.482973 0.474417 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 0.5263 0.5249 0.4924 0.5409 0.5142 8.9039 0.5366 8.9147 0.4951 0.5336 0.4925 8.9372 0.5426 8.9068 0.5177 8.8445 0.5129 8.8997 0.5248 0.5201 8.9011 0.5254 0.5250 8.9062 0.5251 0.5170 0.5256 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8933 0.4737 0.4751 0.5076 0.4591 0.4858 -0.9039 0.4634 -0.9147 0.5049 0.4664 0.5075 -0.9372 0.4574 -0.9068 0.4823 -0.8445 0.4871 -0.8997 0.4752 0.4799 -0.9011 0.4746 0.4750 -0.9062 0.4749 0.4830 0.4744 1.7031 0.8002 0.7594 0.7681 0.8085 0.7481 1.6473 0.7702 1.6617 0.7729 0.8032 0.7688 1.6115 0.8105 1.6616 0.7916 1.7644 0.7468 1.6704 0.7594 0.7906 1.6914 0.7604 0.8004 1.6624 0.7597 0.7901 0.7600 1.7031 0.8002 0.7594 0.7681 0.8085 0.7481 1.6473 0.7702 1.6617 0.7729 0.8032 0.7688 1.6115 0.8105 1.6616 0.7916 1.7644 0.7468 1.6704 0.7594 0.7906 1.6914 0.7604 0.8004 1.6624 0.7597 0.7901 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6255 0.7576 0.1223 0.1579 0.1723 0.5284 0.2376 0.6984 0.1109 0.7469 0.7704 0.6749 0.5418 0.5319 0.2291 0.1275 0.2352 0.6888 0.1826 0.6314 0.7595 0.7464 0.1377 0.7593 0.6512 0.7576 0.6154 0.1509 0.7593 0.6339 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010200579 -686.977132054886 0.54075 0.86498 1.40573 -1.11255 0.23448 -0.87806 0.92933 0.50772 1.43705 2.19367 5.57587 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:-2.302,-.1837,.8709;-2.5639,.3577,.0851;-3.1171,-.3739,1.3468;.7636,1.2694,1.3881;-.1377,-2.3132,-.1142;1.0492,-2.6796,1.8635;-2.8318,1.1526,-1.4029;-2.5012,2.0467,-1.2686;1.5825,1.4686,.7868;2.2043,.651,.7859;-2.1191,.7061,-1.9029;1.2638,1.6391,-.1812;-.9513,-2.1292,-.6157;-1.486,-1.5728,-.0184;-.3839,1.0124,2.2865;-1.1194,.5875,1.7786;1.3567,-2.6235,.9517;1.7444,-3.4871,.7699;3.1089,-.5553,.7596;3.6405,-.5544,1.5632;2.5236,-1.3415,.8377;-.6282,-.181,-2.3942;-.5182,-.5338,-3.2828;-.6666,-.9593,-1.7785;.8281,1.9079,-1.5768;1.6176,1.962,-2.1266;.3352,1.1177,-1.9064;-.7322,1.864,2.5724; 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 611.5576310229 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 2.439e-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 0.181 sec Total time needed 0.225 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:-2.302,-.1837,.8709;-2.5639,.3577,.0851;-3.1171,-.3739,1.3468;.7636,1.2694,1.3881;-.1377,-2.3132,-.1142;1.0492,-2.6796,1.8635;-2.8318,1.1526,-1.4029;-2.5012,2.0467,-1.2686;1.5825,1.4686,.7868;2.2043,.651,.7859;-2.1191,.7061,-1.9029;1.2638,1.6391,-.1812;-.9513,-2.1292,-.6157;-1.486,-1.5728,-.0184;-.3839,1.0124,2.2865;-1.1194,.5875,1.7786;1.3567,-2.6235,.9517;1.7444,-3.4871,.7699;3.1089,-.5553,.7596;3.6405,-.5544,1.5632;2.5236,-1.3415,.8377;-.6282,-.181,-2.3942;-.5182,-.5338,-3.2828;-.6666,-.9593,-1.7785;.8281,1.9079,-1.5768;1.6176,1.962,-2.1266;.3352,1.1177,-1.9064;-.7322,1.864,2.5724; 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 2014 GEPOL Volume 1047.8838 GEPOL Surface-area 843.0118 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04420436 611.55763102 -1298.60183538 -2151.61143706 853.00960168 -0.14184381 -1369.68604416 682.64183981 2.00644901 44.999985396522 44.999985396522 89.999970793044 -45.140363297348 -4.028151832102 -49.168515129450 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 -531.3368 -531.0320 -530.6036 -530.5691 -530.5554 -530.5362 -530.4620 -530.2804 -530.0002 -31.8437 -31.0103 -30.7644 -30.6808 -30.4579 -30.2349 -30.2143 -30.0708 -29.7047 -17.2113 -17.1530 -16.5440 -16.5317 -16.4019 -16.3836 -16.3676 -16.2061 -15.9315 -15.7977 -13.7406 -13.2806 -13.2029 -13.0555 -12.6134 -12.2496 -12.2280 -12.1061 -11.5739 -10.7141 -10.6532 -10.4678 -10.4447 -10.3320 -10.3226 -10.1778 -9.9789 2.7532 3.4862 4.1141 4.3640 4.9059 5.0401 5.1743 6.0500 6.3570 6.9619 7.9313 8.0133 8.3785 8.8824 9.1207 9.4025 9.6678 10.3729 10.5492 21.3360 21.6534 22.0137 22.4834 22.7814 23.2145 23.4393 23.7122 23.8549 23.9752 24.2364 24.7227 25.4712 25.6698 26.0626 26.0881 26.6751 26.7917 27.1038 27.4449 27.5667 27.9746 28.4635 28.9265 29.0474 30.1138 30.4366 30.5505 30.9994 31.3515 31.4745 32.0749 32.3099 32.4612 32.9548 33.0258 33.2512 33.3184 33.7752 34.3239 34.4373 34.6281 36.6008 38.3534 39.1025 39.7680 45.5410 46.8163 46.8483 47.4800 47.5856 47.8521 47.8679 47.9056 47.9268 48.0649 48.1352 48.1835 48.2011 48.2662 48.3557 48.3758 48.4184 48.4915 48.6221 48.7675 48.8122 49.0461 49.1534 49.6014 50.1716 50.3280 51.2948 51.9741 52.8543 53.1191 53.3642 53.5467 53.8399 54.3154 54.5756 64.6825 67.7345 68.2897 68.6253 69.0304 69.3190 69.9038 70.0371 72.1883 73.2214 73.4851 74.2663 74.5484 74.7570 74.8324 75.5298 75.8606 78.9048 78.9737 685.6625 688.7544 691.2697 691.5601 693.6335 694.7296 695.6706 696.2548 698.3424 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 -0.893202 0.473580 0.475068 0.507594 0.459262 0.485869 -0.904003 0.463339 -0.914759 0.504984 0.466436 0.507460 -0.937070 0.457326 -0.906841 0.482198 -0.844501 0.487148 -0.899507 0.475251 0.479936 -0.901181 0.474601 0.474981 -0.906226 0.474855 0.483026 0.474376 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 8.8932 0.5264 0.5249 0.4924 0.5407 0.5141 8.9040 0.5367 8.9148 0.4950 0.5336 0.4925 8.9371 0.5427 8.9068 0.5178 8.8445 0.5129 8.8995 0.5247 0.5201 8.9012 0.5254 0.5250 8.9062 0.5251 0.5170 0.5256 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4736 0.4751 0.5076 0.4593 0.4859 -0.9040 0.4633 -0.9148 0.5050 0.4664 0.5075 -0.9371 0.4573 -0.9068 0.4822 -0.8445 0.4871 -0.8995 0.4753 0.4799 -0.9012 0.4746 0.4750 -0.9062 0.4749 0.4830 0.4744 1.7031 0.8003 0.7594 0.7682 0.8084 0.7480 1.6472 0.7702 1.6616 0.7728 0.8033 0.7688 1.6118 0.8106 1.6614 0.7917 1.7645 0.7468 1.6709 0.7593 0.7906 1.6913 0.7605 0.8004 1.6623 0.7597 0.7900 0.7600 1.7031 0.8003 0.7594 0.7682 0.8084 0.7480 1.6472 0.7702 1.6616 0.7728 0.8033 0.7688 1.6118 0.8106 1.6614 0.7917 1.7645 0.7468 1.6709 0.7593 0.7906 1.6913 0.7605 0.8004 1.6623 0.7597 0.7900 0.7600 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6258 0.7576 0.1218 0.1580 0.1720 0.5286 0.2374 0.6979 0.1112 0.7469 0.7705 0.6750 0.5415 0.5319 0.2294 0.1274 0.2352 0.6893 0.1828 0.6314 0.7595 0.7464 0.1375 0.7592 0.6514 0.7577 0.6152 0.1509 0.7593 0.6339 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010201341 -686.977124719243 0.53530 0.86739 1.40269 -1.10658 0.23184 -0.87474 0.92430 0.50820 1.43250 2.18741 5.55995 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:-2.3024,-.1843,.8729;-2.5655,.3552,.0864;-3.1171,-.375,1.3491;.7634,1.2745,1.3874;-.1378,-2.3159,-.1167;1.0484,-2.6794,1.8574;-2.8314,1.1551,-1.4007;-2.4991,2.0481,-1.266;1.5834,1.4685,.7863;2.2018,.648,.7869;-2.1194,.7073,-1.9004;1.2654,1.638,-.1821;-.9519,-2.131,-.6175;-1.4858,-1.5759,-.0186;-.3843,1.0146,2.2857;-1.1198,.5889,1.7784;1.3566,-2.621,.9459;1.7452,-3.4839,.7628;3.1105,-.5536,.7635;3.638,-.5504,1.5699;2.524,-1.3389,.8419;-.6294,-.1815,-2.3936;-.5205,-.5343,-3.2823;-.668,-.9602,-1.7782;.8309,1.9046,-1.5783;1.6207,1.9565,-2.1277;.3369,1.1144,-1.9064;-.7331,1.8662,2.5711; 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 611.5565778901 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 2.438e-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 0.016 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3024,-.1843,.8729;-2.5655,.3552,.0864;-3.1171,-.375,1.3491;.7634,1.2745,1.3874;-.1378,-2.3159,-.1167;1.0484,-2.6794,1.8574;-2.8314,1.1551,-1.4007;-2.4991,2.0481,-1.266;1.5834,1.4685,.7863;2.2018,.648,.7869;-2.1194,.7073,-1.9004;1.2654,1.638,-.1821;-.9519,-2.131,-.6175;-1.4858,-1.5759,-.0186;-.3843,1.0146,2.2857;-1.1198,.5889,1.7784;1.3566,-2.621,.9459;1.7452,-3.4839,.7628;3.1105,-.5536,.7635;3.638,-.5504,1.5699;2.524,-1.3389,.8419;-.6294,-.1815,-2.3936;-.5205,-.5343,-3.2823;-.668,-.9602,-1.7782;.8309,1.9046,-1.5783;1.6207,1.9565,-2.1277;.3369,1.1144,-1.9064;-.7331,1.8662,2.5711; 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 2011 GEPOL Volume 1047.9259 GEPOL Surface-area 843.0178 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04420552 611.55657789 -1298.60078341 -2151.60389750 853.00311408 -0.14195434 -1369.68745298 682.64324746 2.00644694 44.999985559847 44.999985559847 89.999971119695 -45.140514004916 -4.028171726807 -49.168685731723 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 -531.3349 -531.0335 -530.6090 -530.5683 -530.5523 -530.5357 -530.4593 -530.2797 -530.0046 -31.8437 -31.0137 -30.7642 -30.6801 -30.4607 -30.2349 -30.2141 -30.0719 -29.7069 -17.2109 -17.1519 -16.5461 -16.5310 -16.4036 -16.3842 -16.3662 -16.2051 -15.9322 -15.7982 -13.7394 -13.2808 -13.2037 -13.0548 -12.6154 -12.2481 -12.2311 -12.1077 -11.5761 -10.7143 -10.6563 -10.4676 -10.4445 -10.3316 -10.3220 -10.1781 -9.9808 2.7535 3.4869 4.1142 4.3632 4.9062 5.0418 5.1741 6.0494 6.3586 6.9621 7.9328 8.0136 8.3787 8.8835 9.1176 9.4012 9.6741 10.3768 10.5512 21.3456 21.6533 22.0063 22.4793 22.7815 23.2160 23.4393 23.7146 23.8595 23.9704 24.2368 24.7240 25.4694 25.6706 26.0644 26.0886 26.6754 26.7959 27.1037 27.4457 27.5722 27.9795 28.4655 28.9242 29.0480 30.1101 30.4430 30.5454 31.0071 31.3557 31.4744 32.0772 32.3067 32.4652 32.9497 33.0238 33.2539 33.3188 33.7804 34.3320 34.4258 34.6281 36.6018 38.3478 39.1151 39.7714 45.5403 46.8156 46.8508 47.4712 47.5857 47.8512 47.8647 47.9024 47.9271 48.0672 48.1356 48.1832 48.2001 48.2641 48.3564 48.3769 48.4202 48.4896 48.6235 48.7718 48.8149 49.0432 49.1521 49.6026 50.1704 50.3299 51.2953 51.9768 52.8559 53.1221 53.3569 53.5458 53.8337 54.3160 54.5701 64.6815 67.7367 68.2934 68.6292 69.0353 69.3203 69.8943 70.0410 72.1885 73.2430 73.4986 74.2592 74.5451 74.7580 74.8277 75.5406 75.8642 78.9171 78.9732 685.6627 688.7640 691.2728 691.5598 693.6355 694.7409 695.6724 696.2536 698.3513 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 -0.893213 0.473527 0.475047 0.507542 0.459355 0.485917 -0.904032 0.463320 -0.914825 0.504971 0.466398 0.507433 -0.936968 0.457293 -0.906880 0.482138 -0.844407 0.487168 -0.899415 0.475307 0.480020 -0.901221 0.474565 0.475014 -0.906269 0.474856 0.483015 0.474344 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 8.8932 0.5265 0.5250 0.4925 0.5406 0.5141 8.9040 0.5367 8.9148 0.4950 0.5336 0.4926 8.9370 0.5427 8.9069 0.5179 8.8444 0.5128 8.8994 0.5247 0.5200 8.9012 0.5254 0.5250 8.9063 0.5251 0.5170 0.5257 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4735 0.4750 0.5075 0.4594 0.4859 -0.9040 0.4633 -0.9148 0.5050 0.4664 0.5074 -0.9370 0.4573 -0.9069 0.4821 -0.8444 0.4872 -0.8994 0.4753 0.4800 -0.9012 0.4746 0.4750 -0.9063 0.4749 0.4830 0.4743 1.7030 0.8003 0.7594 0.7683 0.8083 0.7480 1.6470 0.7703 1.6614 0.7728 0.8033 0.7688 1.6120 0.8106 1.6614 0.7918 1.7648 0.7467 1.6711 0.7593 0.7905 1.6912 0.7605 0.8004 1.6622 0.7597 0.7900 0.7600 1.7030 0.8003 0.7594 0.7683 0.8083 0.7480 1.6470 0.7703 1.6614 0.7728 0.8033 0.7688 1.6120 0.8106 1.6614 0.7918 1.7648 0.7467 1.6711 0.7593 0.7905 1.6912 0.7605 0.8004 1.6622 0.7597 0.7900 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6261 0.7577 0.1214 0.1581 0.1719 0.5288 0.2373 0.6976 0.1115 0.7468 0.7705 0.6751 0.5411 0.5319 0.2298 0.1273 0.2353 0.6897 0.1830 0.6314 0.7596 0.7464 0.1376 0.7592 0.6513 0.7577 0.6150 0.1511 0.7593 0.6338 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010200693 -686.977129360972 0.52781 0.86917 1.39698 -1.11292 0.22915 -0.88378 0.92803 0.50840 1.43643 2.18996 5.56644 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:-2.3024,-.1843,.8729;-2.5655,.3552,.0864;-3.1171,-.375,1.3491;.7634,1.2745,1.3874;-.1378,-2.3159,-.1167;1.0484,-2.6794,1.8574;-2.8314,1.1551,-1.4007;-2.4991,2.0481,-1.266;1.5834,1.4685,.7863;2.2018,.648,.7869;-2.1194,.7073,-1.9004;1.2654,1.638,-.1821;-.9519,-2.131,-.6175;-1.4858,-1.5759,-.0186;-.3843,1.0146,2.2857;-1.1198,.5889,1.7784;1.3566,-2.621,.9459;1.7452,-3.4839,.7628;3.1105,-.5536,.7635;3.638,-.5504,1.5699;2.524,-1.3389,.8419;-.6294,-.1815,-2.3936;-.5205,-.5343,-3.2823;-.668,-.9602,-1.7782;.8309,1.9046,-1.5783;1.6207,1.9565,-2.1277;.3369,1.1144,-1.9064;-.7331,1.8662,2.5711; 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 611.5565778901 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 2.438e-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 0.020 sec Total time needed 0.026 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:-2.3024,-.1843,.8729;-2.5655,.3552,.0864;-3.1171,-.375,1.3491;.7634,1.2745,1.3874;-.1378,-2.3159,-.1167;1.0484,-2.6794,1.8574;-2.8314,1.1551,-1.4007;-2.4991,2.0481,-1.266;1.5834,1.4685,.7863;2.2018,.648,.7869;-2.1194,.7073,-1.9004;1.2654,1.638,-.1821;-.9519,-2.131,-.6175;-1.4858,-1.5759,-.0186;-.3843,1.0146,2.2857;-1.1198,.5889,1.7784;1.3566,-2.621,.9459;1.7452,-3.4839,.7628;3.1105,-.5536,.7635;3.638,-.5504,1.5699;2.524,-1.3389,.8419;-.6294,-.1815,-2.3936;-.5205,-.5343,-3.2823;-.668,-.9602,-1.7782;.8309,1.9046,-1.5783;1.6207,1.9565,-2.1277;.3369,1.1144,-1.9064;-.7331,1.8662,2.5711; 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 2011 GEPOL Volume 1047.9259 GEPOL Surface-area 843.0178 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04421048 611.55657789 -1298.60078837 -2151.60432368 853.00353531 -0.14194227 -1369.68758500 682.64337452 2.00644676 44.999985554270 44.999985554270 89.999971108539 -45.140536711478 -4.028174133628 -49.168710845107 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 -531.3361 -531.0350 -530.6075 -530.5673 -530.5551 -530.5355 -530.4619 -530.2764 -530.0007 -31.8436 -31.0143 -30.7639 -30.6802 -30.4605 -30.2348 -30.2141 -30.0709 -29.7061 -17.2105 -17.1518 -16.5468 -16.5309 -16.4034 -16.3840 -16.3667 -16.2051 -15.9312 -15.7974 -13.7393 -13.2806 -13.2040 -13.0549 -12.6148 -12.2481 -12.2309 -12.1077 -11.5758 -10.7145 -10.6564 -10.4673 -10.4447 -10.3315 -10.3224 -10.1770 -9.9798 2.7537 3.4869 4.1142 4.3633 4.9062 5.0419 5.1742 6.0491 6.3587 6.9622 7.9332 8.0135 8.3789 8.8835 9.1180 9.4015 9.6741 10.3770 10.5514 21.3460 21.6534 22.0063 22.4794 22.7816 23.2165 23.4398 23.7148 23.8596 23.9705 24.2369 24.7245 25.4698 25.6709 26.0648 26.0888 26.6754 26.7960 27.1039 27.4459 27.5725 27.9798 28.4656 28.9242 29.0482 30.1098 30.4430 30.5454 31.0069 31.3556 31.4740 32.0770 32.3068 32.4656 32.9501 33.0238 33.2539 33.3190 33.7806 34.3321 34.4258 34.6281 36.6020 38.3482 39.1150 39.7714 45.5405 46.8158 46.8509 47.4709 47.5857 47.8509 47.8648 47.9021 47.9273 48.0672 48.1358 48.1833 48.2003 48.2643 48.3563 48.3770 48.4204 48.4901 48.6241 48.7719 48.8151 49.0438 49.1531 49.6027 50.1707 50.3304 51.2953 51.9767 52.8561 53.1223 53.3570 53.5457 53.8340 54.3164 54.5702 64.6809 67.7376 68.2934 68.6292 69.0352 69.3205 69.8948 70.0408 72.1879 73.2438 73.4988 74.2594 74.5453 74.7586 74.8279 75.5403 75.8642 78.9174 78.9737 685.6628 688.7637 691.2728 691.5593 693.6375 694.7417 695.6718 696.2544 698.3505 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 -0.893171 0.473490 0.475036 0.507528 0.459426 0.485942 -0.904006 0.463297 -0.914863 0.504964 0.466378 0.507437 -0.936926 0.457218 -0.906889 0.482127 -0.844428 0.487211 -0.899380 0.475310 0.480050 -0.901255 0.474558 0.475033 -0.906282 0.474838 0.483026 0.474332 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 8.8932 0.5265 0.5250 0.4925 0.5406 0.5141 8.9040 0.5367 8.9149 0.4950 0.5336 0.4926 8.9369 0.5428 8.9069 0.5179 8.8444 0.5128 8.8994 0.5247 0.5200 8.9013 0.5254 0.5250 8.9063 0.5252 0.5170 0.5257 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4735 0.4750 0.5075 0.4594 0.4859 -0.9040 0.4633 -0.9149 0.5050 0.4664 0.5074 -0.9369 0.4572 -0.9069 0.4821 -0.8444 0.4872 -0.8994 0.4753 0.4800 -0.9013 0.4746 0.4750 -0.9063 0.4748 0.4830 0.4743 1.7030 0.8004 0.7594 0.7683 0.8083 0.7479 1.6471 0.7703 1.6614 0.7728 0.8033 0.7688 1.6121 0.8107 1.6614 0.7918 1.7648 0.7467 1.6711 0.7593 0.7905 1.6912 0.7605 0.8004 1.6622 0.7597 0.7900 0.7600 1.7030 0.8004 0.7594 0.7683 0.8083 0.7479 1.6471 0.7703 1.6614 0.7728 0.8033 0.7688 1.6121 0.8107 1.6614 0.7918 1.7648 0.7467 1.6711 0.7593 0.7905 1.6912 0.7605 0.8004 1.6622 0.7597 0.7900 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6262 0.7577 0.1214 0.1581 0.1718 0.5289 0.2373 0.6975 0.1116 0.7468 0.7706 0.6751 0.5410 0.5319 0.2299 0.1273 0.2352 0.6898 0.1830 0.6314 0.7596 0.7463 0.1376 0.7592 0.6512 0.7577 0.6150 0.1511 0.7594 0.6337 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010200693 -686.977134317984 0.52781 0.87003 1.39784 -1.11292 0.22826 -0.88467 0.92803 0.50839 1.43642 2.19086 5.56873