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:-2.3268,-1.0989,-.5573;-2.668,-.4131,.0546;-3.0539,-1.7177,-.6858;2.187,1.1592,.7024;1.401,-1.8629,.0258;-.9382,-1.7233,.365;-2.9793,.949,1.1623;-3.6611,.8197,1.832;1.3206,1.656,.4633;.5842,1.2722,1.1032;-3.2173,1.767,.7115;1.1014,1.3598,-.4955;2.2128,-1.7112,-.499;1.9205,-1.1103,-1.1958;3.3889,.2432,.9451;3.0574,-.552,.4574;-.1611,-1.866,.9481;-.3735,-2.6353,1.4863;-.3449,.6418,2.023;-1.2638,.8655,1.7751;-.2574,-.3074,1.7809;-1.6049,.5096,-2.6656;-1.9302,-.1031,-1.9738;-1.5777,-.0205,-3.4703;.9225,.8173,-1.9031;1.3456,1.4039,-2.5395;-.0218,.7286,-2.2006;3.3714,-.0063,1.8757; 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 618.6569581418 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 2.473e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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:-2.3268,-1.0989,-.5573;-2.668,-.4131,.0546;-3.0539,-1.7177,-.6858;2.187,1.1592,.7024;1.401,-1.8629,.0258;-.9382,-1.7233,.365;-2.9793,.949,1.1623;-3.6611,.8197,1.832;1.3206,1.656,.4633;.5842,1.2722,1.1032;-3.2173,1.767,.7115;1.1014,1.3598,-.4955;2.2128,-1.7112,-.499;1.9205,-1.1103,-1.1958;3.3889,.2432,.9451;3.0574,-.552,.4574;-.1611,-1.866,.9481;-.3735,-2.6353,1.4863;-.3449,.6418,2.023;-1.2638,.8655,1.7751;-.2574,-.3074,1.7809;-1.6049,.5096,-2.6656;-1.9302,-.1031,-1.9738;-1.5777,-.0205,-3.4703;.9225,.8173,-1.9031;1.3456,1.4039,-2.5395;-.0218,.7286,-2.2006;3.3714,-.0063,1.8757; 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 1995 GEPOL Volume 1051.6944 GEPOL Surface-area 839.3570 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04630960 618.65695814 -1305.70326775 -2165.39015082 859.68688307 -0.14597091 -1369.64291029 682.59660069 2.00651880 45.000059554589 45.000059554589 90.000119109178 -45.130590672274 -4.027173374771 -49.157764047044 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 -531.4049 -530.9996 -530.6817 -530.5963 -530.5641 -530.5104 -530.4362 -530.2947 -530.1898 -31.8920 -31.0125 -30.6964 -30.6260 -30.5231 -30.3884 -30.1484 -29.9585 -29.9213 -17.2005 -16.9231 -16.6092 -16.5257 -16.3773 -16.3050 -16.2188 -16.1265 -15.9848 -15.8873 -13.8113 -13.5505 -13.0509 -12.9469 -12.7107 -12.4083 -12.1943 -12.1092 -11.7201 -10.7478 -10.6212 -10.5211 -10.3953 -10.3824 -10.3220 -10.1660 -10.0509 2.6236 3.5404 4.1073 4.2540 4.8122 5.2649 5.7078 6.0573 6.1643 7.3323 7.6347 7.8547 8.5337 8.6607 9.0123 9.2060 9.2739 9.9742 10.4065 20.3985 21.1001 22.1202 22.3827 22.7943 23.3247 23.6505 23.8471 23.9125 24.4827 24.6909 25.0902 25.3073 25.7414 26.0632 26.3627 26.4380 26.7897 27.1784 27.6334 27.8016 28.4256 28.5826 29.3628 29.6567 29.7700 30.2050 30.6356 31.1533 31.3020 31.7473 31.9257 32.0993 32.2877 32.5299 33.0370 33.6042 33.6998 34.0494 34.6317 34.9524 36.0900 37.0559 37.7209 38.9565 39.4531 46.1251 46.6556 46.7585 47.2006 47.6626 47.8352 47.9052 47.9490 48.0169 48.0317 48.0855 48.1225 48.1779 48.2302 48.3323 48.3924 48.4953 48.5651 48.6860 48.7214 48.8558 49.0145 49.4297 49.6832 50.0970 50.7275 51.1983 52.1843 52.3574 52.9587 53.3470 53.4994 53.9918 54.1830 54.5271 64.9632 67.2982 67.9459 68.6213 68.7912 69.1892 69.5172 69.8959 72.0494 72.5552 72.9668 73.9767 74.0222 74.1504 74.3705 74.8395 75.6851 78.1409 78.6947 685.8673 688.6058 690.4015 691.6206 693.0282 695.0025 695.3015 695.9825 698.3186 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 -0.884597 0.481563 0.477805 0.497175 0.463368 0.476806 -0.847773 0.487083 -0.905548 0.505153 0.486646 0.505886 -0.914380 0.450516 -0.901804 0.468937 -0.886568 0.475502 -0.928460 0.473088 0.469300 -0.907002 0.469073 0.465077 -0.902681 0.475363 0.478339 0.472133 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 8.8846 0.5184 0.5222 0.5028 0.5366 0.5232 8.8478 0.5129 8.9055 0.4948 0.5134 0.4941 8.9144 0.5495 8.9018 0.5311 8.8866 0.5245 8.9285 0.5269 0.5307 8.9070 0.5309 0.5349 8.9027 0.5246 0.5217 0.5279 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 -0.8846 0.4816 0.4778 0.4972 0.4634 0.4768 -0.8478 0.4871 -0.9055 0.5052 0.4866 0.5059 -0.9144 0.4505 -0.9018 0.4689 -0.8866 0.4755 -0.9285 0.4731 0.4693 -0.9070 0.4691 0.4651 -0.9027 0.4754 0.4783 0.4721 1.7160 0.7845 0.7572 0.7809 0.8067 0.7923 1.7573 0.7474 1.6783 0.7698 0.7477 0.7702 1.6345 0.8010 1.6655 0.8064 1.7121 0.7592 1.6436 0.7965 0.8034 1.6454 0.8007 0.7685 1.6800 0.7588 0.7985 0.7624 1.7160 0.7845 0.7572 0.7809 0.8067 0.7923 1.7573 0.7474 1.6783 0.7698 0.7477 0.7702 1.6345 0.8010 1.6655 0.8064 1.7121 0.7592 1.6436 0.7965 0.8034 1.6454 0.8007 0.7685 1.6800 0.7588 0.7985 0.7624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6542 0.7561 0.1358 0.1342 0.1256 0.5520 0.2302 0.6838 0.1227 0.6525 0.7467 0.7469 0.1183 0.5127 0.5503 0.2569 0.2169 0.7475 0.1669 0.6388 0.7621 0.7575 0.1419 0.6768 0.6601 0.6664 0.7693 0.1816 0.7575 0.6153 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010731840 -686.976917168059 -4.05121 -0.26768 -4.31890 -1.13614 0.52766 -0.60848 -0.17848 0.32989 0.15142 4.36418 11.09285 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:-2.3284,-1.099,-.5566;-2.6697,-.4131,.055;-3.0553,-1.7178,-.6847;2.1873,1.1596,.7029;1.3999,-1.8601,.0242;-.9397,-1.7227,.3659;-2.9783,.9492,1.1622;-3.6606,.8181,1.8298;1.321,1.6567,.464;.5847,1.2727,1.1037;-3.2183,1.7663,.7114;1.1014,1.3606,-.4948;2.2111,-1.7111,-.5011;1.9181,-1.1125,-1.1998;3.3883,.2434,.9434;3.0564,-.5514,.4558;-.1616,-1.8659,.9474;-.3751,-2.6348,1.4863;-.3453,.6425,2.0231;-1.2642,.8656,1.7743;-.2577,-.3067,1.7815;-1.6011,.5069,-2.6635;-1.9281,-.105,-1.9716;-1.5731,-.0233,-3.4664;.9243,.8187,-1.9026;1.3456,1.4076,-2.538;-.0196,.7278,-2.2;3.3712,-.0076,1.8737; 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 618.7604811534 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 2.472e-02 Time for diagonalization 0.018 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 0.035 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:-2.3284,-1.099,-.5566;-2.6697,-.4131,.055;-3.0553,-1.7178,-.6847;2.1873,1.1596,.7029;1.3999,-1.8601,.0242;-.9397,-1.7227,.3659;-2.9783,.9492,1.1622;-3.6606,.8181,1.8298;1.321,1.6567,.464;.5847,1.2727,1.1037;-3.2183,1.7663,.7114;1.1014,1.3606,-.4948;2.2111,-1.7111,-.5011;1.9181,-1.1125,-1.1998;3.3883,.2434,.9434;3.0564,-.5514,.4558;-.1616,-1.8659,.9474;-.3751,-2.6348,1.4863;-.3453,.6425,2.0231;-1.2642,.8656,1.7743;-.2577,-.3067,1.7815;-1.6011,.5069,-2.6635;-1.9281,-.105,-1.9716;-1.5731,-.0233,-3.4664;.9243,.8187,-1.9026;1.3456,1.4076,-2.538;-.0196,.7278,-2.2;3.3712,-.0076,1.8737; 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 1992 GEPOL Volume 1051.4798 GEPOL Surface-area 839.1241 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04629263 618.76048115 -1305.80677378 -2165.59114970 859.78437592 -0.14600337 -1369.65173068 682.60543805 2.00650574 45.000058948226 45.000058948226 90.000117896451 -45.131788186000 -4.027294227817 -49.159082413817 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 -531.4027 -530.9993 -530.6818 -530.5907 -530.5601 -530.5138 -530.4369 -530.2906 -530.1892 -31.8927 -31.0203 -30.7003 -30.6279 -30.5263 -30.3898 -30.1512 -29.9617 -29.9247 -17.2000 -16.9246 -16.6119 -16.5297 -16.3752 -16.3068 -16.2166 -16.1268 -15.9904 -15.8883 -13.8136 -13.5526 -13.0551 -12.9496 -12.7149 -12.4088 -12.1963 -12.1094 -11.7210 -10.7509 -10.6205 -10.5209 -10.3964 -10.3818 -10.3222 -10.1673 -10.0516 2.6257 3.5433 4.1125 4.2559 4.8137 5.2719 5.7072 6.0629 6.1648 7.3354 7.6401 7.8568 8.5365 8.6678 9.0130 9.2116 9.2817 9.9818 10.4099 20.3956 21.0940 22.1184 22.3791 22.7923 23.3239 23.6486 23.8491 23.9096 24.4806 24.6990 25.0929 25.3042 25.7434 26.0717 26.3665 26.4377 26.7989 27.1825 27.6377 27.8064 28.4314 28.5886 29.3731 29.6608 29.7764 30.2115 30.6358 31.1539 31.3056 31.7511 31.9239 32.1068 32.2907 32.5356 33.0371 33.6114 33.7054 34.0539 34.6385 34.9491 36.0926 37.0484 37.7251 38.9609 39.4574 46.1293 46.6568 46.7575 47.2011 47.6600 47.8315 47.9005 47.9467 48.0129 48.0265 48.0828 48.1231 48.1777 48.2305 48.3310 48.3908 48.4956 48.5633 48.6858 48.7179 48.8530 49.0114 49.4281 49.6820 50.0959 50.7263 51.1960 52.1870 52.3547 52.9591 53.3497 53.4940 53.9954 54.1903 54.5279 64.9823 67.3127 67.9652 68.6246 68.8115 69.2009 69.5325 69.8986 72.0717 72.5592 72.9767 73.9814 74.0450 74.1610 74.3800 74.8406 75.7301 78.1537 78.6995 685.8726 688.6140 690.4115 691.6319 693.0367 695.0087 695.3139 695.9883 698.3220 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 -0.884620 0.481647 0.477822 0.497215 0.463320 0.476733 -0.847714 0.487055 -0.905572 0.505148 0.486709 0.505831 -0.914386 0.450522 -0.901693 0.468950 -0.886569 0.475433 -0.928486 0.473188 0.469209 -0.907081 0.469169 0.465046 -0.902790 0.475320 0.478421 0.472173 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 8.8846 0.5184 0.5222 0.5028 0.5367 0.5233 8.8477 0.5129 8.9056 0.4949 0.5133 0.4942 8.9144 0.5495 8.9017 0.5311 8.8866 0.5246 8.9285 0.5268 0.5308 8.9071 0.5308 0.5350 8.9028 0.5247 0.5216 0.5278 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 -0.8846 0.4816 0.4778 0.4972 0.4633 0.4767 -0.8477 0.4871 -0.9056 0.5051 0.4867 0.5058 -0.9144 0.4505 -0.9017 0.4689 -0.8866 0.4754 -0.9285 0.4732 0.4692 -0.9071 0.4692 0.4650 -0.9028 0.4753 0.4784 0.4722 1.7160 0.7844 0.7571 0.7809 0.8068 0.7924 1.7575 0.7474 1.6783 0.7698 0.7476 0.7703 1.6345 0.8009 1.6657 0.8064 1.7120 0.7592 1.6436 0.7964 0.8035 1.6453 0.8006 0.7685 1.6798 0.7589 0.7984 0.7623 1.7160 0.7844 0.7571 0.7809 0.8068 0.7924 1.7575 0.7474 1.6783 0.7698 0.7476 0.7703 1.6345 0.8009 1.6657 0.8064 1.7120 0.7592 1.6436 0.7964 0.8035 1.6453 0.8006 0.7685 1.6798 0.7589 0.7984 0.7623 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6540 0.7561 0.1358 0.1344 0.1256 0.5519 0.2302 0.6839 0.1227 0.6526 0.7467 0.7468 0.1184 0.5128 0.5502 0.2568 0.2170 0.7476 0.1667 0.6389 0.7621 0.7576 0.1417 0.6766 0.6604 0.6661 0.7693 0.1818 0.7576 0.6150 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010734459 -686.976896420755 -4.05697 -0.26768 -4.32465 -1.13739 0.52879 -0.60860 -0.17732 0.33046 0.15314 4.36994 11.10752 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:-2.3331,-1.1003,-.5543;-2.674,-.4132,.0562;-3.0603,-1.7187,-.6817;2.1879,1.1608,.7044;1.396,-1.8579,.0177;-.942,-1.7216,.3662;-2.9767,.9493,1.1612;-3.6597,.8153,1.8264;1.3221,1.6593,.4663;.5851,1.2741,1.1039;-3.2198,1.7655,.7107;1.1034,1.3658,-.4934;2.2067,-1.7112,-.5077;1.913,-1.1123,-1.2061;3.3868,.2432,.9391;3.0546,-.5502,.4498;-.1637,-1.865,.947;-.3792,-2.6339,1.4855;-.3466,.6449,2.0235;-1.2658,.8667,1.7732;-.2588,-.3042,1.783;-1.5921,.4989,-2.6575;-1.9207,-.1121,-1.9653;-1.5605,-.0322,-3.4583;.9289,.8229,-1.9006;1.3469,1.4151,-2.535;-.0152,.7284,-2.1964;3.3701,-.0125,1.8682; 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 618.9522477740 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 2.471e-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 0.035 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:-2.3331,-1.1003,-.5543;-2.674,-.4132,.0562;-3.0603,-1.7187,-.6817;2.1879,1.1608,.7044;1.396,-1.8579,.0177;-.942,-1.7216,.3662;-2.9767,.9493,1.1612;-3.6597,.8153,1.8264;1.3221,1.6593,.4663;.5851,1.2741,1.1039;-3.2198,1.7655,.7107;1.1034,1.3658,-.4934;2.2067,-1.7112,-.5077;1.913,-1.1123,-1.2061;3.3868,.2432,.9391;3.0546,-.5502,.4498;-.1637,-1.865,.947;-.3792,-2.6339,1.4855;-.3466,.6449,2.0235;-1.2658,.8667,1.7732;-.2588,-.3042,1.783;-1.5921,.4989,-2.6575;-1.9207,-.1121,-1.9653;-1.5605,-.0322,-3.4583;.9289,.8229,-1.9006;1.3469,1.4151,-2.535;-.0152,.7284,-2.1964;3.3701,-.0125,1.8682; 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 1995 GEPOL Volume 1051.1979 GEPOL Surface-area 838.6809 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04634000 618.95224777 -1305.99858778 -2165.96782382 859.96923604 -0.14603926 -1369.65954939 682.61320939 2.00649435 45.000057952151 45.000057952151 90.000115904301 -45.132778823105 -4.027453378507 -49.160232201612 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 -531.3991 -531.0026 -530.6809 -530.5882 -530.5555 -530.5208 -530.4348 -530.2874 -530.1874 -31.8923 -31.0296 -30.7040 -30.6288 -30.5307 -30.3900 -30.1530 -29.9627 -29.9279 -17.1988 -16.9244 -16.6142 -16.5338 -16.3701 -16.3093 -16.2143 -16.1253 -15.9964 -15.8851 -13.8173 -13.5564 -13.0621 -12.9522 -12.7226 -12.4087 -12.1992 -12.1085 -11.7205 -10.7549 -10.6192 -10.5217 -10.3981 -10.3805 -10.3221 -10.1662 -10.0523 2.6282 3.5460 4.1189 4.2574 4.8156 5.2797 5.7086 6.0668 6.1661 7.3393 7.6494 7.8591 8.5388 8.6807 9.0125 9.2133 9.2989 9.9925 10.4167 20.3896 21.0879 22.1186 22.3709 22.7899 23.3203 23.6461 23.8507 23.9047 24.4753 24.7107 25.0923 25.3011 25.7519 26.0848 26.3749 26.4401 26.8062 27.1859 27.6419 27.8123 28.4401 28.5971 29.3880 29.6735 29.7847 30.2228 30.6241 31.1529 31.2935 31.7522 31.9215 32.1212 32.2919 32.5448 33.0354 33.6289 33.7104 34.0557 34.6435 34.9459 36.0934 37.0461 37.7357 38.9705 39.4635 46.1376 46.6582 46.7578 47.2041 47.6572 47.8270 47.8952 47.9431 48.0049 48.0193 48.0789 48.1225 48.1790 48.2285 48.3308 48.3917 48.4984 48.5624 48.6839 48.7105 48.8519 49.0091 49.4311 49.6804 50.0939 50.7268 51.1902 52.1974 52.3543 52.9594 53.3553 53.4802 54.0033 54.2010 54.5245 64.9984 67.3245 67.9902 68.6127 68.8323 69.2219 69.5656 69.9075 72.0875 72.5566 72.9892 73.9956 74.0763 74.1754 74.3671 74.8415 75.8128 78.1687 78.7027 685.8783 688.6234 690.4335 691.6448 693.0552 695.0100 695.3389 695.9977 698.3270 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 -0.884725 0.481821 0.477876 0.497317 0.463116 0.476616 -0.847544 0.487106 -0.905632 0.505076 0.486839 0.505730 -0.914412 0.450491 -0.901378 0.468878 -0.886633 0.475281 -0.928522 0.473302 0.469039 -0.907296 0.469375 0.465079 -0.903005 0.475261 0.478645 0.472298 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 8.8847 0.5182 0.5221 0.5027 0.5369 0.5234 8.8475 0.5129 8.9056 0.4949 0.5132 0.4943 8.9144 0.5495 8.9014 0.5311 8.8866 0.5247 8.9285 0.5267 0.5310 8.9073 0.5306 0.5349 8.9030 0.5247 0.5214 0.5277 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 -0.8847 0.4818 0.4779 0.4973 0.4631 0.4766 -0.8475 0.4871 -0.9056 0.5051 0.4868 0.5057 -0.9144 0.4505 -0.9014 0.4689 -0.8866 0.4753 -0.9285 0.4733 0.4690 -0.9073 0.4694 0.4651 -0.9030 0.4753 0.4786 0.4723 1.7160 0.7842 0.7571 0.7807 0.8070 0.7925 1.7581 0.7473 1.6781 0.7699 0.7475 0.7704 1.6343 0.8010 1.6662 0.8065 1.7117 0.7594 1.6435 0.7963 0.8036 1.6452 0.8005 0.7684 1.6797 0.7589 0.7981 0.7622 1.7160 0.7842 0.7571 0.7807 0.8070 0.7925 1.7581 0.7473 1.6781 0.7699 0.7475 0.7704 1.6343 0.8010 1.6662 0.8065 1.7117 0.7594 1.6435 0.7963 0.8036 1.6452 0.8005 0.7684 1.6797 0.7589 0.7981 0.7622 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6535 0.7560 0.1358 0.1350 0.1260 0.5516 0.2303 0.6843 0.1225 0.6528 0.7467 0.7468 0.1186 0.5131 0.5501 0.2566 0.2173 0.7475 0.1664 0.6394 0.7620 0.7578 0.1413 0.6763 0.6610 0.6654 0.7692 0.1823 0.7576 0.6142 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010739563 -686.976909439711 -4.06294 -0.26848 -4.33142 -1.13896 0.53189 -0.60707 -0.17845 0.33157 0.15312 4.37643 11.12400 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:-2.3331,-1.1003,-.5543;-2.674,-.4132,.0562;-3.0603,-1.7187,-.6817;2.1879,1.1608,.7044;1.396,-1.8579,.0177;-.942,-1.7216,.3662;-2.9767,.9493,1.1612;-3.6597,.8153,1.8264;1.3221,1.6593,.4663;.5851,1.2741,1.1039;-3.2198,1.7655,.7107;1.1034,1.3658,-.4934;2.2067,-1.7112,-.5077;1.913,-1.1123,-1.2061;3.3868,.2432,.9391;3.0546,-.5502,.4498;-.1637,-1.865,.947;-.3792,-2.6339,1.4855;-.3466,.6449,2.0235;-1.2658,.8667,1.7732;-.2588,-.3042,1.783;-1.5921,.4989,-2.6575;-1.9207,-.1121,-1.9653;-1.5605,-.0322,-3.4583;.9289,.8229,-1.9006;1.3469,1.4151,-2.535;-.0152,.7284,-2.1964;3.3701,-.0125,1.8682; 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 618.9522477740 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 2.471e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.028 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:-2.3331,-1.1003,-.5543;-2.674,-.4132,.0562;-3.0603,-1.7187,-.6817;2.1879,1.1608,.7044;1.396,-1.8579,.0177;-.942,-1.7216,.3662;-2.9767,.9493,1.1612;-3.6597,.8153,1.8264;1.3221,1.6593,.4663;.5851,1.2741,1.1039;-3.2198,1.7655,.7107;1.1034,1.3658,-.4934;2.2067,-1.7112,-.5077;1.913,-1.1123,-1.2061;3.3868,.2432,.9391;3.0546,-.5502,.4498;-.1637,-1.865,.947;-.3792,-2.6339,1.4855;-.3466,.6449,2.0235;-1.2658,.8667,1.7732;-.2588,-.3042,1.783;-1.5921,.4989,-2.6575;-1.9207,-.1121,-1.9653;-1.5605,-.0322,-3.4583;.9289,.8229,-1.9006;1.3469,1.4151,-2.535;-.0152,.7284,-2.1964;3.3701,-.0125,1.8682; 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 1995 GEPOL Volume 1051.1979 GEPOL Surface-area 838.6809 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04632341 618.95224777 -1305.99857119 -2165.96686441 859.96829323 -0.14603952 -1369.65847231 682.61214890 2.00649589 45.000057951799 45.000057951799 90.000115903598 -45.132748433887 -4.027452368696 -49.160200802584 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 -531.3994 -530.9993 -530.6790 -530.5889 -530.5553 -530.5197 -530.4352 -530.2834 -530.1865 -31.8922 -31.0286 -30.7032 -30.6283 -30.5304 -30.3894 -30.1525 -29.9618 -29.9273 -17.1986 -16.9243 -16.6135 -16.5330 -16.3698 -16.3091 -16.2142 -16.1249 -15.9956 -15.8846 -13.8170 -13.5560 -13.0612 -12.9518 -12.7224 -12.4082 -12.1988 -12.1080 -11.7200 -10.7537 -10.6189 -10.5212 -10.3977 -10.3805 -10.3219 -10.1648 -10.0519 2.6286 3.5463 4.1193 4.2576 4.8157 5.2803 5.7089 6.0673 6.1662 7.3396 7.6499 7.8594 8.5392 8.6811 9.0126 9.2137 9.2993 9.9927 10.4169 20.3897 21.0880 22.1188 22.3712 22.7901 23.3206 23.6464 23.8510 23.9049 24.4757 24.7112 25.0929 25.3013 25.7524 26.0851 26.3753 26.4402 26.8067 27.1864 27.6424 27.8127 28.4404 28.5972 29.3884 29.6740 29.7851 30.2232 30.6245 31.1535 31.2941 31.7528 31.9219 32.1219 32.2923 32.5454 33.0356 33.6295 33.7107 34.0559 34.6443 34.9461 36.0937 37.0463 37.7359 38.9707 39.4639 46.1382 46.6586 46.7579 47.2043 47.6576 47.8275 47.8959 47.9438 48.0052 48.0199 48.0793 48.1227 48.1795 48.2289 48.3313 48.3921 48.4987 48.5635 48.6846 48.7109 48.8524 49.0094 49.4313 49.6805 50.0944 50.7272 51.1905 52.1980 52.3546 52.9597 53.3557 53.4809 54.0036 54.2012 54.5249 64.9992 67.3249 67.9908 68.6128 68.8329 69.2223 69.5660 69.9078 72.0882 72.5567 72.9897 73.9960 74.0771 74.1759 74.3674 74.8416 75.8133 78.1690 78.7027 685.8800 688.6241 690.4356 691.6455 693.0561 695.0107 695.3407 695.9979 698.3269 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 -0.884715 0.481818 0.477868 0.497323 0.463108 0.476616 -0.847509 0.487108 -0.905643 0.505071 0.486826 0.505735 -0.914394 0.450478 -0.901358 0.468877 -0.886640 0.475264 -0.928523 0.473297 0.469037 -0.907274 0.469368 0.465077 -0.903026 0.475249 0.478668 0.472292 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 8.8847 0.5182 0.5221 0.5027 0.5369 0.5234 8.8475 0.5129 8.9056 0.4949 0.5132 0.4943 8.9144 0.5495 8.9014 0.5311 8.8866 0.5247 8.9285 0.5267 0.5310 8.9073 0.5306 0.5349 8.9030 0.5248 0.5213 0.5277 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 -0.8847 0.4818 0.4779 0.4973 0.4631 0.4766 -0.8475 0.4871 -0.9056 0.5051 0.4868 0.5057 -0.9144 0.4505 -0.9014 0.4689 -0.8866 0.4753 -0.9285 0.4733 0.4690 -0.9073 0.4694 0.4651 -0.9030 0.4752 0.4787 0.4723 1.7160 0.7842 0.7571 0.7807 0.8070 0.7925 1.7581 0.7473 1.6781 0.7699 0.7475 0.7704 1.6344 0.8010 1.6662 0.8065 1.7117 0.7594 1.6435 0.7963 0.8036 1.6452 0.8005 0.7684 1.6797 0.7589 0.7981 0.7622 1.7160 0.7842 0.7571 0.7807 0.8070 0.7925 1.7581 0.7473 1.6781 0.7699 0.7475 0.7704 1.6344 0.8010 1.6662 0.8065 1.7117 0.7594 1.6435 0.7963 0.8036 1.6452 0.8005 0.7684 1.6797 0.7589 0.7981 0.7622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6535 0.7560 0.1358 0.1350 0.1260 0.5516 0.2303 0.6844 0.1225 0.6528 0.7467 0.7468 0.1186 0.5132 0.5500 0.2566 0.2174 0.7475 0.1663 0.6394 0.7620 0.7578 0.1413 0.6763 0.6610 0.6654 0.7692 0.1824 0.7576 0.6141 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010739563 -686.976892849150 -4.06294 -0.26861 -4.33154 -1.13896 0.53189 -0.60708 -0.17845 0.33149 0.15304 4.37656 11.12432