Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2932,-1.6587,.3821;-.3053,-1.2381,-.8067;-.1671,-2.9217,.7145;1.6807,-1.6666,.226;-.0429,-.7289,1.5097;-.9302,-.176,1.4119;.7062,-.0732,1.8275;2.0574,2.083,-.3802;-1.5201,3.186,-.7141;1.7068,.8756,2.2817;1.3752,1.307,3.0786;-2.1108,.6201,1.2441;-1.8169,1.2906,.5847;1.7177,1.5844,1.5802;-2.7173,.0158,.7621;1.6788,2.6436,.3229;.7292,2.6774,.1018;-1.0214,2.391,-.499;-.7709,1.9886,-1.3643;-3.5432,-1.2802,-.1057;-3.4955,-2.0083,.5241;-2.8488,-1.4808,-.744;2.3961,.7631,-1.6402;2.3138,-.0475,-1.1227;3.2572,.7069,-2.0694;-.1213,1.2807,-2.8069;-.5418,.4228,-2.8762;.7863,1.0806,-2.5137; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.4632033060 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 2.026e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.039 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2932,-1.6587,.3821;-.3053,-1.2381,-.8067;-.1671,-2.9217,.7145;1.6807,-1.6666,.226;-.0429,-.7289,1.5097;-.9302,-.176,1.4119;.7062,-.0732,1.8275;2.0574,2.083,-.3802;-1.5201,3.186,-.7141;1.7068,.8756,2.2817;1.3752,1.307,3.0786;-2.1108,.6201,1.2441;-1.8169,1.2906,.5847;1.7177,1.5844,1.5802;-2.7173,.0158,.7621;1.6788,2.6436,.3229;.7292,2.6774,.1018;-1.0214,2.391,-.499;-.7709,1.9886,-1.3643;-3.5432,-1.2802,-.1057;-3.4955,-2.0083,.5241;-2.8488,-1.4808,-.744;2.3961,.7631,-1.6402;2.3138,-.0475,-1.1227;3.2572,.7069,-2.0694;-.1213,1.2807,-2.8069;-.5418,.4228,-2.8762;.7863,1.0806,-2.5137; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1278.5464 GEPOL Surface-area 944.9015 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31227882 946.46320331 -1880.77548212 -3181.13093972 1300.35545759 -0.07539963 -1862.83591825 928.52363943 2.00623424 56.000071696733 56.000071696733 112.000143393465 -59.252240087616 -5.082201937981 -64.334442025597 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7267 -681.6293 -681.5106 -530.9152 -530.7722 -530.5824 -530.4972 -530.4483 -530.3002 -530.2572 -530.0624 -192.2000 -35.6763 -34.3872 -34.2945 -31.2908 -30.7563 -30.6426 -30.4713 -30.4159 -30.1415 -29.8642 -29.7738 -17.6208 -17.1444 -16.4496 -16.2644 -16.2466 -16.1970 -16.1580 -16.0513 -15.9373 -15.7938 -15.2612 -15.0209 -13.5371 -13.4322 -13.0002 -12.9296 -12.7824 -12.6400 -12.5514 -12.2817 -12.2633 -12.1315 -11.9280 -11.6255 -11.5109 -11.1555 -10.5214 -10.4029 -10.3695 -10.2427 -10.1787 -10.1555 -9.9859 2.7197 3.5346 4.2221 4.3044 5.0273 5.8402 6.2151 6.3845 6.4097 7.0431 7.5855 7.9298 7.9742 8.4917 8.9960 9.1048 9.3172 9.6348 10.2555 10.5776 11.5613 13.4340 14.0696 15.0891 22.0954 22.3768 22.8314 23.1386 23.3238 23.5651 24.0586 24.1085 24.7675 24.9279 25.2326 25.4885 25.7795 26.3071 26.5650 26.7182 27.1433 27.3248 27.7560 27.9675 28.4028 28.8163 29.4351 29.4907 30.1303 30.2805 30.3374 30.7202 30.9160 31.3979 31.7838 31.9077 32.1071 32.3576 32.6941 32.8978 33.0043 33.3321 33.5487 33.7423 33.9570 34.3326 34.9926 35.2760 35.4300 35.8546 36.2085 36.7222 37.1243 37.2432 37.3793 37.8488 38.5958 38.9766 40.4875 41.1487 41.8769 44.9138 45.6684 45.9525 47.2722 47.3700 47.7636 47.8591 47.9646 48.0398 48.1597 48.1962 48.2648 48.3258 48.4040 48.4082 48.4719 48.6630 48.7098 48.8875 48.9114 49.0589 49.1622 49.2796 49.4342 49.7641 50.2453 50.7069 51.4600 51.9028 52.2088 52.5446 53.0262 53.5933 54.2830 54.6049 54.9869 55.4528 56.5210 60.5083 64.9067 65.7612 66.2786 67.0758 68.0653 68.5003 69.1770 69.4606 70.2695 70.6501 71.3935 72.4872 72.8569 73.4529 74.2395 74.6785 75.1671 75.5163 77.6085 81.0724 82.8210 88.0943 88.8659 89.0501 270.2356 686.8868 688.4481 691.3545 691.7571 693.7909 695.9974 696.7449 699.3116 890.5935 891.0793 899.2983 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.709934 -0.405349 -0.387275 -0.406072 -0.828101 0.518970 0.523599 0.459919 0.472450 -0.909029 0.473888 -0.936714 0.472855 0.475256 0.467709 -0.930920 0.456133 -0.892886 0.472217 -0.868738 0.473128 0.470152 -0.866249 0.477959 0.481809 -0.901380 0.461991 0.464742 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2901 9.4053 9.3873 9.4061 8.8281 0.4810 0.4764 0.5401 0.5275 8.9090 0.5261 8.9367 0.5271 0.5247 0.5323 8.9309 0.5439 8.8929 0.5278 8.8687 0.5269 0.5298 8.8662 0.5220 0.5182 8.9014 0.5380 0.5353 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7099 -0.4053 -0.3873 -0.4061 -0.8281 0.5190 0.5236 0.4599 0.4725 -0.9090 0.4739 -0.9367 0.4729 0.4753 0.4677 -0.9309 0.4561 -0.8929 0.4722 -0.8687 0.4731 0.4702 -0.8662 0.4780 0.4818 -0.9014 0.4620 0.4647 3.6566 0.9980 1.0153 0.9954 1.7950 0.7517 0.7466 0.8070 0.7615 1.6603 0.7610 1.6371 0.8006 0.8024 0.8066 1.6231 0.8135 1.6996 0.8017 1.6873 0.7605 0.7712 1.7246 0.7731 0.7538 1.6490 0.7754 0.8031 3.6566 0.9980 1.0153 0.9954 1.7950 0.7517 0.7466 0.8070 0.7615 1.6603 0.7610 1.6371 0.8006 0.8024 0.8066 1.6231 0.8135 1.6996 0.8017 1.6873 0.7605 0.7712 1.7246 0.7731 0.7538 1.6490 0.7754 0.8031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9262 0.9868 0.9076 0.7707 0.4775 0.4886 0.2690 0.2507 0.6941 0.1138 0.7603 0.7597 0.6097 0.6527 0.6572 0.1445 0.1907 0.1481 0.6927 0.1209 0.6354 0.1625 0.7617 0.7519 0.7168 0.7522 0.1118 0.7668 0.6896 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011608649 -934.229084687359 -3.35990 3.10775 -0.25216 19.12802 -17.41435 1.71366 -2.73168 1.54981 -1.18187 2.09691 5.32993 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2958,-1.6593,.3832;-.3021,-1.2357,-.8045;-.1682,-2.9243,.7106;1.6847,-1.6693,.23;-.041,-.7263,1.5065;-.9295,-.1734,1.4076;.7077,-.073,1.8259;2.055,2.0845,-.3813;-1.5181,3.1885,-.7179;1.7077,.8757,2.2827;1.3716,1.3056,3.0773;-2.1118,.6222,1.2419;-1.8196,1.2939,.5832;1.7233,1.586,1.5821;-2.7172,.0165,.7588;1.6784,2.6438,.3232;.7286,2.6787,.1025;-1.021,2.3942,-.4971;-.7698,1.9864,-1.36;-3.5421,-1.28,-.1076;-3.4972,-2.0077,.5221;-2.8523,-1.4871,-.7471;2.3949,.7609,-1.6379;2.3213,-.0511,-1.1227;3.2499,.7068,-2.0778;-.123,1.2804,-2.8013;-.5453,.4187,-2.8665;.7846,1.0818,-2.507; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.5006085444 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 2.022e-02 Time for diagonalization 0.010 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 0.024 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2958,-1.6593,.3832;-.3021,-1.2357,-.8045;-.1682,-2.9243,.7106;1.6847,-1.6693,.23;-.041,-.7263,1.5065;-.9295,-.1734,1.4076;.7077,-.073,1.8259;2.055,2.0845,-.3813;-1.5181,3.1885,-.7179;1.7077,.8757,2.2827;1.3716,1.3056,3.0773;-2.1118,.6222,1.2419;-1.8196,1.2939,.5832;1.7233,1.586,1.5821;-2.7172,.0165,.7588;1.6784,2.6438,.3232;.7286,2.6787,.1025;-1.021,2.3942,-.4971;-.7698,1.9864,-1.36;-3.5421,-1.28,-.1076;-3.4972,-2.0077,.5221;-2.8523,-1.4871,-.7471;2.3949,.7609,-1.6379;2.3213,-.0511,-1.1227;3.2499,.7068,-2.0778;-.123,1.2804,-2.8013;-.5453,.4187,-2.8665;.7846,1.0818,-2.507; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1991 GEPOL Volume 1278.7070 GEPOL Surface-area 944.9075 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31237543 946.50060854 -1880.81298397 -3181.21788105 1300.40489708 -0.07535671 -1862.83105370 928.51867827 2.00623972 56.000077322163 56.000077322163 112.000154644327 -59.251754516740 -5.082165376210 -64.333919892950 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7253 -681.6244 -681.5101 -530.9304 -530.7703 -530.5826 -530.4882 -530.4393 -530.2907 -530.2749 -530.0626 -192.2042 -35.6660 -34.3829 -34.2850 -31.2963 -30.7626 -30.6479 -30.4721 -30.4192 -30.1281 -29.8611 -29.7743 -17.6248 -17.1537 -16.4511 -16.2613 -16.2414 -16.1923 -16.1629 -16.0431 -15.9309 -15.7913 -15.2559 -15.0163 -13.5347 -13.4351 -12.9984 -12.9284 -12.7811 -12.6415 -12.5544 -12.2803 -12.2622 -12.1299 -11.9282 -11.6247 -11.5087 -11.1502 -10.5244 -10.4079 -10.3707 -10.2403 -10.1776 -10.1527 -9.9844 2.7217 3.5390 4.2254 4.3046 5.0164 5.8406 6.2168 6.3858 6.4118 7.0390 7.5893 7.9259 7.9694 8.4970 8.9999 9.0994 9.3092 9.6388 10.2477 10.5812 11.5776 13.3925 14.0593 15.0690 22.0901 22.3798 22.8267 23.1304 23.3220 23.5602 24.0587 24.1013 24.7679 24.9244 25.2289 25.4839 25.7736 26.3038 26.5673 26.7208 27.1533 27.3188 27.7652 27.9672 28.4161 28.8244 29.4322 29.4820 30.1447 30.2781 30.3403 30.7125 30.9306 31.3987 31.7836 31.9155 32.1109 32.3563 32.6883 32.9119 33.0040 33.3273 33.5599 33.7514 33.9472 34.3268 35.0054 35.2774 35.4253 35.8681 36.2181 36.7103 37.1259 37.2211 37.3839 37.8504 38.5731 38.9784 40.4694 41.1464 41.8451 44.9415 45.6459 45.9210 47.2636 47.3669 47.7598 47.8578 47.9596 48.0431 48.1640 48.1897 48.2639 48.3271 48.4021 48.4062 48.4785 48.6689 48.7100 48.8824 48.9095 49.0353 49.1612 49.2684 49.4374 49.7601 50.1867 50.6985 51.4603 51.8940 52.2016 52.5328 53.0157 53.5741 54.2821 54.5925 54.9978 55.4501 56.5395 60.5260 64.9232 65.7633 66.2450 67.0684 68.0055 68.5108 69.1900 69.4680 70.2653 70.6392 71.4006 72.5225 72.8918 73.4097 74.2569 74.6999 75.1682 75.4965 77.6069 81.0831 82.8159 88.0682 88.8319 89.0106 270.2194 686.8773 688.4458 691.3578 691.7591 693.8085 696.0028 696.7366 699.3011 890.5697 891.0589 899.2812 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.711222 -0.405276 -0.388705 -0.406825 -0.827784 0.519037 0.523780 0.459992 0.472363 -0.908973 0.473746 -0.936618 0.472800 0.475246 0.467833 -0.931015 0.456132 -0.892989 0.472124 -0.868663 0.473157 0.470230 -0.866117 0.477977 0.481719 -0.901364 0.462169 0.464801 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2888 9.4053 9.3887 9.4068 8.8278 0.4810 0.4762 0.5400 0.5276 8.9090 0.5263 8.9366 0.5272 0.5248 0.5322 8.9310 0.5439 8.8930 0.5279 8.8687 0.5268 0.5298 8.8661 0.5220 0.5183 8.9014 0.5378 0.5352 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7112 -0.4053 -0.3887 -0.4068 -0.8278 0.5190 0.5238 0.4600 0.4724 -0.9090 0.4737 -0.9366 0.4728 0.4752 0.4678 -0.9310 0.4561 -0.8930 0.4721 -0.8687 0.4732 0.4702 -0.8661 0.4780 0.4817 -0.9014 0.4622 0.4648 3.6551 0.9978 1.0138 0.9946 1.7954 0.7517 0.7466 0.8068 0.7616 1.6605 0.7611 1.6374 0.8006 0.8023 0.8064 1.6230 0.8136 1.6995 0.8018 1.6874 0.7605 0.7709 1.7246 0.7729 0.7538 1.6494 0.7755 0.8030 3.6551 0.9978 1.0138 0.9946 1.7954 0.7517 0.7466 0.8068 0.7616 1.6605 0.7611 1.6374 0.8006 0.8023 0.8064 1.6230 0.8136 1.6995 0.8018 1.6874 0.7605 0.7709 1.7246 0.7729 0.7538 1.6494 0.7755 0.8030 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9264 0.9849 0.9069 0.7717 0.4769 0.4887 0.2695 0.2505 0.6943 0.1134 0.7604 0.7598 0.6100 0.6527 0.6571 0.1447 0.1904 0.1480 0.6925 0.1211 0.6347 0.1633 0.7617 0.7521 0.7171 0.7523 0.1119 0.7665 0.6892 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011610726 -934.229170408545 -3.38271 3.12102 -0.26169 19.12765 -17.42184 1.70582 -2.74686 1.55056 -1.19631 2.09987 5.33744 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2982,-1.6592,.3833;-.2984,-1.2371,-.8055;-.1675,-2.9256,.7092;1.6882,-1.6715,.2343;-.0393,-.7236,1.5027;-.9289,-.1712,1.4037;.7093,-.0726,1.8241;2.0543,2.0843,-.3804;-1.5161,3.1931,-.717;1.7094,.8772,2.2824;1.3716,1.3033,3.078;-2.1125,.6224,1.2379;-1.8208,1.296,.5809;1.7201,1.5895,1.5837;-2.7166,.0164,.7529;1.6787,2.6455,.3227;.7288,2.6802,.102;-1.0205,2.3982,-.4949;-.7683,1.9904,-1.3578;-3.5429,-1.2806,-.1102;-3.4966,-2.0077,.5198;-2.8552,-1.4896,-.7509;2.3937,.7583,-1.6382;2.326,-.0541,-1.1232;3.245,.7053,-2.0848;-.1264,1.2771,-2.7927;-.5498,.4142,-2.8532;.7818,1.0787,-2.4992; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.5376009196 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 2.022e-02 Time for diagonalization 0.014 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 0.027 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2982,-1.6592,.3833;-.2984,-1.2371,-.8055;-.1675,-2.9256,.7092;1.6882,-1.6715,.2343;-.0393,-.7236,1.5027;-.9289,-.1712,1.4037;.7093,-.0726,1.8241;2.0543,2.0843,-.3804;-1.5161,3.1931,-.717;1.7094,.8772,2.2824;1.3716,1.3033,3.078;-2.1125,.6224,1.2379;-1.8208,1.296,.5809;1.7201,1.5895,1.5837;-2.7166,.0164,.7529;1.6787,2.6455,.3227;.7288,2.6802,.102;-1.0205,2.3982,-.4949;-.7683,1.9904,-1.3578;-3.5429,-1.2806,-.1102;-3.4966,-2.0077,.5198;-2.8552,-1.4896,-.7509;2.3937,.7583,-1.6382;2.326,-.0541,-1.1232;3.245,.7053,-2.0848;-.1264,1.2771,-2.7927;-.5498,.4142,-2.8532;.7818,1.0787,-2.4992; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1278.8243 GEPOL Surface-area 944.6752 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31241804 946.53760092 -1880.85001896 -3181.28908320 1300.43906424 -0.07545939 -1862.82788025 928.51546221 2.00624325 56.000080886366 56.000080886366 112.000161772731 -59.251412011720 -5.082156316700 -64.333568328420 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7228 -681.6264 -681.5034 -530.9348 -530.7681 -530.5805 -530.4860 -530.4373 -530.2942 -530.2840 -530.0629 -192.2082 -35.6583 -34.3791 -34.2761 -31.3004 -30.7651 -30.6500 -30.4735 -30.4210 -30.1263 -29.8614 -29.7746 -17.6278 -17.1613 -16.4494 -16.2592 -16.2418 -16.1895 -16.1619 -16.0416 -15.9276 -15.7889 -15.2500 -15.0126 -13.5311 -13.4391 -12.9959 -12.9249 -12.7804 -12.6434 -12.5565 -12.2814 -12.2628 -12.1260 -11.9291 -11.6262 -11.5056 -11.1482 -10.5256 -10.4103 -10.3707 -10.2389 -10.1794 -10.1548 -9.9861 2.7218 3.5390 4.2258 4.3060 5.0126 5.8413 6.2195 6.3854 6.4109 7.0381 7.5915 7.9242 7.9732 8.5012 9.0002 9.0984 9.3080 9.6440 10.2420 10.5745 11.5949 13.3691 14.0512 15.0554 22.0912 22.3812 22.8212 23.1230 23.3236 23.5465 24.0596 24.0999 24.7673 24.9296 25.2254 25.4779 25.7694 26.3031 26.5679 26.7262 27.1622 27.3180 27.7708 27.9606 28.4216 28.8290 29.4294 29.4777 30.1515 30.2844 30.3499 30.7118 30.9464 31.4001 31.7898 31.9171 32.1124 32.3578 32.6865 32.9210 33.0044 33.3215 33.5677 33.7538 33.9353 34.3284 35.0132 35.2792 35.4219 35.8746 36.2411 36.7078 37.1342 37.2052 37.3880 37.8544 38.5599 38.9851 40.4572 41.1531 41.8376 44.9457 45.6489 45.9002 47.2571 47.3645 47.7556 47.8547 47.9581 48.0428 48.1645 48.1880 48.2649 48.3278 48.4006 48.4079 48.4788 48.6694 48.7117 48.8786 48.9067 49.0207 49.1542 49.2576 49.4415 49.7553 50.1497 50.6973 51.4708 51.8883 52.2033 52.5222 53.0081 53.5723 54.2788 54.5851 54.9934 55.4404 56.5476 60.5562 64.9251 65.7582 66.2167 67.0510 67.9923 68.5255 69.2121 69.4869 70.2660 70.6327 71.4116 72.5267 72.9034 73.4103 74.2578 74.7152 75.1662 75.4992 77.6014 81.0827 82.8183 88.0361 88.8287 88.9736 270.2101 686.8729 688.4453 691.3712 691.7600 693.8332 696.0136 696.7360 699.2887 890.5501 891.0466 899.2594 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.711804 -0.405084 -0.389933 -0.407451 -0.827074 0.519128 0.523890 0.459878 0.472280 -0.908975 0.473659 -0.936723 0.472890 0.475122 0.467897 -0.930890 0.456170 -0.893270 0.472320 -0.868425 0.473138 0.470243 -0.865873 0.477956 0.481682 -0.901548 0.462139 0.465052 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2882 9.4051 9.3899 9.4075 8.8271 0.4809 0.4761 0.5401 0.5277 8.9090 0.5263 8.9367 0.5271 0.5249 0.5321 8.9309 0.5438 8.8933 0.5277 8.8684 0.5269 0.5298 8.8659 0.5220 0.5183 8.9015 0.5379 0.5349 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7118 -0.4051 -0.3899 -0.4075 -0.8271 0.5191 0.5239 0.4599 0.4723 -0.9090 0.4737 -0.9367 0.4729 0.4751 0.4679 -0.9309 0.4562 -0.8933 0.4723 -0.8684 0.4731 0.4702 -0.8659 0.4780 0.4817 -0.9015 0.4621 0.4651 3.6544 0.9981 1.0123 0.9937 1.7962 0.7516 0.7467 0.8069 0.7616 1.6605 0.7611 1.6374 0.8006 0.8024 0.8063 1.6230 0.8136 1.6993 0.8016 1.6877 0.7605 0.7708 1.7249 0.7728 0.7538 1.6494 0.7756 0.8028 3.6544 0.9981 1.0123 0.9937 1.7962 0.7516 0.7467 0.8069 0.7616 1.6605 0.7611 1.6374 0.8006 0.8024 0.8063 1.6230 0.8136 1.6993 0.8016 1.6877 0.7605 0.7708 1.7249 0.7728 0.7538 1.6494 0.7756 0.8028 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9266 0.9833 0.9062 0.7730 0.4763 0.4888 0.2699 0.2504 0.6949 0.1129 0.7605 0.7599 0.6102 0.6524 0.6569 0.1449 0.1903 0.1481 0.6922 0.1214 0.6338 0.1640 0.7617 0.7524 0.7174 0.7524 0.1124 0.7663 0.6885 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011613763 -934.229194877065 -3.40756 3.13725 -0.27031 19.13545 -17.42670 1.70875 -2.75086 1.55111 -1.19974 2.10530 5.35124 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3057,-1.6586,.3819;-.2824,-1.2426,-.8127;-.1662,-2.9276,.7053;1.6992,-1.6792,.249;-.0359,-.7152,1.4886;-.9285,-.1648,1.3874;.7122,-.0702,1.8157;2.0507,2.0898,-.3799;-1.5091,3.2102,-.7186;1.7123,.8805,2.2874;1.3621,1.3077,3.0767;-2.113,.6236,1.2239;-1.824,1.3035,.5719;1.733,1.5915,1.5872;-2.7135,.0165,.7342;1.6785,2.6497,.3252;.7278,2.6859,.1058;-1.0181,2.4154,-.4857;-.7671,1.9965,-1.3452;-3.5415,-1.2805,-.1204;-3.4958,-2.0065,.5107;-2.8642,-1.5014,-.7679;2.3893,.7496,-1.6376;2.3444,-.0659,-1.1249;3.2244,.7012,-2.115;-.1393,1.2635,-2.7599;-.5662,.399,-2.8022;.7706,1.0656,-2.4689; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.8784801462 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 2.022e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3057,-1.6586,.3819;-.2824,-1.2426,-.8127;-.1662,-2.9276,.7053;1.6992,-1.6792,.249;-.0359,-.7152,1.4886;-.9285,-.1648,1.3874;.7122,-.0702,1.8157;2.0507,2.0898,-.3799;-1.5091,3.2102,-.7186;1.7123,.8805,2.2874;1.3621,1.3077,3.0767;-2.113,.6236,1.2239;-1.824,1.3035,.5719;1.733,1.5915,1.5872;-2.7135,.0165,.7342;1.6785,2.6497,.3252;.7278,2.6859,.1058;-1.0181,2.4154,-.4857;-.7671,1.9965,-1.3452;-3.5415,-1.2805,-.1204;-3.4958,-2.0065,.5107;-2.8642,-1.5014,-.7679;2.3893,.7496,-1.6376;2.3444,-.0659,-1.1249;3.2244,.7012,-2.115;-.1393,1.2635,-2.7599;-.5662,.399,-2.8022;.7706,1.0656,-2.4689; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1278.8016 GEPOL Surface-area 943.9329 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31252507 946.87848015 -1881.19100522 -3181.98093322 1300.78992800 -0.07561281 -1862.81846552 928.50594045 2.00625369 56.000101375548 56.000101375548 112.000202751095 -59.250279342006 -5.082180423555 -64.332459765561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7164 -681.6297 -681.4871 -530.9404 -530.7720 -530.5842 -530.4814 -530.4323 -530.3004 -530.2975 -530.0637 -192.2130 -35.6373 -34.3712 -34.2475 -31.3112 -30.7650 -30.6534 -30.4742 -30.4205 -30.1221 -29.8608 -29.7707 -17.6367 -17.1852 -16.4360 -16.2610 -16.2422 -16.1759 -16.1571 -16.0414 -15.9190 -15.7805 -15.2329 -15.0015 -13.5223 -13.4511 -12.9906 -12.9117 -12.7765 -12.6512 -12.5588 -12.2795 -12.2621 -12.1145 -11.9291 -11.6250 -11.4950 -11.1426 -10.5290 -10.4187 -10.3724 -10.2354 -10.1828 -10.1550 -9.9821 2.7205 3.5325 4.2219 4.3132 5.0114 5.8400 6.2270 6.3777 6.4088 7.0392 7.5975 7.9181 7.9931 8.5069 8.9932 9.1040 9.2965 9.6632 10.2284 10.5542 11.6521 13.3095 14.0352 15.0217 22.0650 22.3786 22.7965 23.1172 23.3307 23.5355 24.0693 24.0918 24.7650 24.9278 25.2060 25.4619 25.7510 26.2966 26.5600 26.7206 27.1753 27.3152 27.7900 27.9544 28.4491 28.8406 29.4002 29.4646 30.1769 30.2950 30.3926 30.6893 30.9852 31.3893 31.7979 31.9221 32.1196 32.3710 32.6767 32.9462 33.0050 33.2992 33.5906 33.7569 33.9043 34.3317 35.0365 35.2847 35.4165 35.8900 36.3467 36.6971 37.1427 37.2145 37.3991 37.8619 38.4859 39.0496 40.4264 41.1856 41.7645 44.9577 45.6449 45.8692 47.2501 47.3589 47.7511 47.8586 47.9454 48.0430 48.1681 48.1809 48.2602 48.3248 48.3934 48.4061 48.4821 48.6761 48.7099 48.8603 48.9001 48.9855 49.1451 49.2289 49.4532 49.7578 50.0727 50.6833 51.5141 51.8749 52.2198 52.5007 52.9860 53.5573 54.2851 54.5654 54.9812 55.4284 56.5820 60.6644 64.9119 65.7088 66.1466 67.0091 68.0049 68.5372 69.2077 69.5284 70.2750 70.5984 71.4553 72.5209 72.8949 73.4355 74.2885 74.7993 75.1988 75.4600 77.5967 81.0999 82.8379 87.9394 88.8048 88.9127 270.2027 686.8582 688.4286 691.3965 691.7542 693.9214 696.0383 696.7074 699.2753 890.5023 891.0144 899.2018 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.712668 -0.404477 -0.393363 -0.409171 -0.824861 0.519640 0.524088 0.459598 0.472066 -0.908973 0.473446 -0.937014 0.473053 0.474871 0.468380 -0.930783 0.456306 -0.894142 0.472867 -0.867888 0.473233 0.470509 -0.865366 0.477989 0.481686 -0.902030 0.462095 0.465571 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2873 9.4045 9.3934 9.4092 8.8249 0.4804 0.4759 0.5404 0.5279 8.9090 0.5266 8.9370 0.5269 0.5251 0.5316 8.9308 0.5437 8.8941 0.5271 8.8679 0.5268 0.5295 8.8654 0.5220 0.5183 8.9020 0.5379 0.5344 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7127 -0.4045 -0.3934 -0.4092 -0.8249 0.5196 0.5241 0.4596 0.4721 -0.9090 0.4734 -0.9370 0.4731 0.4749 0.4684 -0.9308 0.4563 -0.8941 0.4729 -0.8679 0.4732 0.4705 -0.8654 0.4780 0.4817 -0.9020 0.4621 0.4656 3.6535 0.9989 1.0078 0.9912 1.7986 0.7509 0.7471 0.8067 0.7619 1.6607 0.7613 1.6373 0.8005 0.8026 0.8058 1.6230 0.8137 1.6988 0.8008 1.6886 0.7603 0.7700 1.7254 0.7724 0.7538 1.6498 0.7763 0.8027 3.6535 0.9989 1.0078 0.9912 1.7986 0.7509 0.7471 0.8067 0.7619 1.6607 0.7613 1.6373 0.8005 0.8026 0.8058 1.6230 0.8137 1.6988 0.8008 1.6886 0.7603 0.7700 1.7254 0.7724 0.7538 1.6498 0.7763 0.8027 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9273 0.9788 0.9047 0.7773 0.4736 0.4897 0.2717 0.2496 0.6968 0.1107 0.7607 0.7601 0.6114 0.6514 0.6559 0.1458 0.1893 0.1485 0.6911 0.1226 0.6305 0.1666 0.7616 0.7530 0.7183 0.7523 0.1141 0.7654 0.6863 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011628567 -934.229195968430 -3.49089 3.18830 -0.30259 19.15640 -17.44281 1.71359 -2.77629 1.53344 -1.24285 2.13837 5.43530 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3062,-1.6587,.3818;-.2797,-1.2435,-.8142;-.1658,-2.926,.7073;1.6991,-1.6787,.2491;-.0366,-.7157,1.4889;-.9288,-.165,1.3874;.7112,-.0701,1.8167;2.0524,2.0895,-.3797;-1.5088,3.2107,-.7171;1.7121,.8812,2.2864;1.3637,1.3064,3.0778;-2.1123,.6223,1.2231;-1.823,1.3041,.573;1.7267,1.5931,1.5876;-2.7125,.0163,.7323;1.68,2.6503,.3247;.7293,2.6872,.1056;-1.0177,2.4159,-.4846;-.7678,1.996,-1.3439;-3.5408,-1.2798,-.1222;-3.4957,-2.0054,.5097;-2.8634,-1.5007,-.7699;2.3887,.7493,-1.6389;2.3439,-.0655,-1.1251;3.2231,.7006,-2.1173;-.1405,1.2614,-2.7586;-.5674,.3983,-2.7991;.7698,1.0637,-2.4688; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.9907066515 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 2.024e-02 Time for diagonalization 0.014 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 0.036 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3062,-1.6587,.3818;-.2797,-1.2435,-.8142;-.1658,-2.926,.7073;1.6991,-1.6787,.2491;-.0366,-.7157,1.4889;-.9288,-.165,1.3874;.7112,-.0701,1.8167;2.0524,2.0895,-.3797;-1.5088,3.2107,-.7171;1.7121,.8812,2.2864;1.3637,1.3064,3.0778;-2.1123,.6223,1.2231;-1.823,1.3041,.573;1.7267,1.5931,1.5876;-2.7125,.0163,.7323;1.68,2.6503,.3247;.7293,2.6872,.1056;-1.0177,2.4159,-.4846;-.7678,1.996,-1.3439;-3.5408,-1.2798,-.1222;-3.4957,-2.0054,.5097;-2.8634,-1.5007,-.7699;2.3887,.7493,-1.6389;2.3439,-.0655,-1.1251;3.2231,.7006,-2.1173;-.1405,1.2614,-2.7586;-.5674,.3983,-2.7991;.7698,1.0637,-2.4688; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1278.7522 GEPOL Surface-area 943.8262 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31256983 946.99070665 -1881.30327648 -3182.20345602 1300.90017954 -0.07564138 -1862.82354923 928.51097940 2.00624827 56.000101698668 56.000101698668 112.000203397335 -59.250836373560 -5.082264112673 -64.333100486232 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7122 -681.6292 -681.4872 -530.9423 -530.7699 -530.5831 -530.4782 -530.4269 -530.3015 -530.3002 -530.0646 -192.2096 -35.6415 -34.3705 -34.2533 -31.3102 -30.7663 -30.6516 -30.4738 -30.4208 -30.1282 -29.8609 -29.7714 -17.6364 -17.1825 -16.4396 -16.2631 -16.2435 -16.1769 -16.1573 -16.0487 -15.9229 -15.7841 -15.2360 -15.0029 -13.5225 -13.4498 -12.9906 -12.9122 -12.7755 -12.6512 -12.5565 -12.2801 -12.2609 -12.1162 -11.9278 -11.6243 -11.4951 -11.1439 -10.5291 -10.4164 -10.3706 -10.2336 -10.1834 -10.1576 -9.9847 2.7213 3.5318 4.2218 4.3154 5.0160 5.8430 6.2289 6.3792 6.4088 7.0420 7.5982 7.9171 7.9972 8.5076 8.9982 9.1037 9.3052 9.6643 10.2330 10.5542 11.6480 13.3286 14.0395 15.0328 22.0739 22.3807 22.7973 23.1186 23.3309 23.5273 24.0734 24.0931 24.7620 24.9366 25.2066 25.4600 25.7524 26.2961 26.5588 26.7215 27.1779 27.3174 27.7848 27.9509 28.4422 28.8386 29.4018 29.4631 30.1734 30.2983 30.3927 30.6910 30.9870 31.3946 31.7975 31.9191 32.1194 32.3726 32.6814 32.9488 33.0011 33.2966 33.5887 33.7569 33.9071 34.3367 35.0337 35.2815 35.4221 35.8886 36.3576 36.7008 37.1523 37.2235 37.3941 37.8642 38.4773 39.0568 40.4300 41.1872 41.7770 44.9627 45.6613 45.8798 47.2519 47.3599 47.7527 47.8570 47.9469 48.0432 48.1675 48.1797 48.2619 48.3238 48.3932 48.4088 48.4795 48.6735 48.7096 48.8627 48.8984 48.9978 49.1442 49.2370 49.4515 49.7623 50.0965 50.6856 51.5167 51.8742 52.2214 52.5067 52.9895 53.5697 54.2792 54.5677 54.9775 55.4362 56.5815 60.6578 64.9082 65.7142 66.1624 67.0249 68.0332 68.5363 69.2150 69.5242 70.2810 70.6136 71.4636 72.5131 72.9004 73.4528 74.2759 74.8005 75.1949 75.4854 77.6121 81.1081 82.8442 87.9657 88.8254 88.9214 270.2191 686.8617 688.4268 691.4001 691.7560 693.9213 696.0386 696.7224 699.2767 890.5207 891.0270 899.2191 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.711946 -0.404546 -0.392756 -0.408759 -0.825176 0.519633 0.524057 0.459583 0.472047 -0.908946 0.473416 -0.937027 0.473077 0.474870 0.468405 -0.930721 0.456356 -0.894073 0.472894 -0.867873 0.473254 0.470545 -0.865330 0.477979 0.481679 -0.902137 0.461991 0.465614 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2881 9.4045 9.3928 9.4088 8.8252 0.4804 0.4759 0.5404 0.5280 8.9089 0.5266 8.9370 0.5269 0.5251 0.5316 8.9307 0.5436 8.8941 0.5271 8.8679 0.5267 0.5295 8.8653 0.5220 0.5183 8.9021 0.5380 0.5344 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7119 -0.4045 -0.3928 -0.4088 -0.8252 0.5196 0.5241 0.4596 0.4720 -0.9089 0.4734 -0.9370 0.4731 0.4749 0.4684 -0.9307 0.4564 -0.8941 0.4729 -0.8679 0.4733 0.4705 -0.8653 0.4780 0.4817 -0.9021 0.4620 0.4656 3.6544 0.9989 1.0085 0.9917 1.7981 0.7509 0.7471 0.8067 0.7619 1.6607 0.7613 1.6373 0.8005 0.8026 0.8058 1.6231 0.8137 1.6989 0.8008 1.6886 0.7603 0.7699 1.7254 0.7724 0.7538 1.6497 0.7764 0.8027 3.6544 0.9989 1.0085 0.9917 1.7981 0.7509 0.7471 0.8067 0.7619 1.6607 0.7613 1.6373 0.8005 0.8026 0.8058 1.6231 0.8137 1.6989 0.8008 1.6886 0.7603 0.7699 1.7254 0.7724 0.7538 1.6497 0.7764 0.8027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9272 0.9796 0.9052 0.7769 0.4734 0.4898 0.2719 0.2495 0.6969 0.1106 0.7607 0.7601 0.6114 0.6513 0.6557 0.1459 0.1894 0.1486 0.6911 0.1226 0.6306 0.1665 0.7616 0.7530 0.7183 0.7523 0.1142 0.7654 0.6862 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011630155 -934.229234475453 -3.50147 3.19256 -0.30891 19.15573 -17.44104 1.71469 -2.77317 1.53597 -1.23720 2.13688 5.43151 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3092,-1.6594,.3823;-.2706,-1.2465,-.8177;-.1642,-2.9236,.7111;1.7012,-1.6791,.2531;-.0376,-.715,1.4876;-.9298,-.1641,1.3843;.7091,-.0682,1.816;2.0554,2.0908,-.3792;-1.5064,3.2156,-.7116;1.7106,.883,2.2886;1.3575,1.3101,3.0774;-2.1108,.6201,1.2184;-1.8214,1.3051,.5716;1.7267,1.5931,1.5886;-2.71,.015,.7259;1.6831,2.6517,.3252;.7319,2.6882,.1084;-1.0169,2.4195,-.4802;-.7667,2,-1.3397;-3.5394,-1.2779,-.1288;-3.4937,-2.003,.5041;-2.8644,-1.4994,-.7792;2.3863,.7478,-1.6415;2.3476,-.0671,-1.1274;3.214,.6999,-2.1316;-.146,1.2529,-2.7505;-.5747,.3923,-2.7802;.7651,1.056,-2.4621; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 947.2419545419 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 2.026e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.036 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3092,-1.6594,.3823;-.2706,-1.2465,-.8177;-.1642,-2.9236,.7111;1.7012,-1.6791,.2531;-.0376,-.715,1.4876;-.9298,-.1641,1.3843;.7091,-.0682,1.816;2.0554,2.0908,-.3792;-1.5064,3.2156,-.7116;1.7106,.883,2.2886;1.3575,1.3101,3.0774;-2.1108,.6201,1.2184;-1.8214,1.3051,.5716;1.7267,1.5931,1.5886;-2.71,.015,.7259;1.6831,2.6517,.3252;.7319,2.6882,.1084;-1.0169,2.4195,-.4802;-.7667,2,-1.3397;-3.5394,-1.2779,-.1288;-3.4937,-2.003,.5041;-2.8644,-1.4994,-.7792;2.3863,.7478,-1.6415;2.3476,-.0671,-1.1274;3.214,.6999,-2.1316;-.146,1.2529,-2.7505;-.5747,.3923,-2.7802;.7651,1.056,-2.4621; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1993 GEPOL Volume 1278.3899 GEPOL Surface-area 943.5162 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31259038 947.24195454 -1881.55454492 -3182.70443357 1301.14988865 -0.07571870 -1862.83212059 928.51953021 2.00623903 56.000107351656 56.000107351656 112.000214703312 -59.251997463096 -5.082431846312 -64.334429309407 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7091 -681.6238 -681.4899 -530.9287 -530.7698 -530.5883 -530.4812 -530.4313 -530.2964 -530.2855 -530.0667 -192.1983 -35.6473 -34.3692 -34.2613 -31.3033 -30.7662 -30.6515 -30.4749 -30.4204 -30.1302 -29.8590 -29.7728 -17.6332 -17.1735 -16.4430 -16.2717 -16.2442 -16.1795 -16.1609 -16.0566 -15.9260 -15.7897 -15.2407 -15.0048 -13.5218 -13.4480 -12.9905 -12.9116 -12.7743 -12.6511 -12.5541 -12.2807 -12.2566 -12.1183 -11.9254 -11.6219 -11.4946 -11.1402 -10.5293 -10.4142 -10.3703 -10.2340 -10.1806 -10.1566 -9.9858 2.7215 3.5276 4.2190 4.3209 5.0260 5.8469 6.2358 6.3772 6.4114 7.0486 7.6017 7.9114 8.0126 8.5073 9.0043 9.1071 9.3081 9.6763 10.2422 10.5549 11.6478 13.3565 14.0488 15.0520 22.0746 22.3810 22.7982 23.1251 23.3335 23.5265 24.0887 24.0948 24.7579 24.9479 25.2040 25.4560 25.7527 26.2900 26.5513 26.7161 27.1797 27.3167 27.7771 27.9513 28.4358 28.8350 29.3997 29.4555 30.1752 30.3079 30.4037 30.6876 30.9984 31.3937 31.7943 31.9152 32.1151 32.3768 32.6928 32.9438 33.0007 33.2935 33.5861 33.7527 33.9055 34.3471 35.0312 35.2794 35.4287 35.8924 36.4024 36.7050 37.1676 37.2678 37.3960 37.8701 38.4449 39.0919 40.4351 41.1991 41.7691 44.9750 45.6869 45.9079 47.2599 47.3613 47.7534 47.8591 47.9472 48.0437 48.1654 48.1760 48.2648 48.3220 48.3879 48.4117 48.4763 48.6713 48.7054 48.8627 48.8966 49.0208 49.1455 49.2501 49.4515 49.7759 50.1343 50.6880 51.5295 51.8698 52.2300 52.5165 52.9893 53.5863 54.2730 54.5690 54.9711 55.4544 56.5871 60.6557 64.9004 65.7045 66.1867 67.0593 68.0898 68.5215 69.2028 69.5324 70.2935 70.6283 71.4997 72.5040 72.9004 73.5114 74.2617 74.8155 75.2149 75.4922 77.6461 81.1369 82.8583 88.0016 88.8492 88.9512 270.2541 686.8653 688.4184 691.4071 691.7590 693.9470 696.0340 696.7366 699.2977 890.5467 891.0482 899.2447 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710257 -0.404778 -0.391413 -0.407889 -0.825670 0.519777 0.523690 0.459542 0.472137 -0.908803 0.473418 -0.937392 0.473281 0.474697 0.468626 -0.930487 0.456411 -0.894150 0.472949 -0.867781 0.473397 0.470676 -0.865150 0.478053 0.481735 -0.902554 0.461819 0.465605 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2897 9.4048 9.3914 9.4079 8.8257 0.4802 0.4763 0.5405 0.5279 8.9088 0.5266 8.9374 0.5267 0.5253 0.5314 8.9305 0.5436 8.8941 0.5271 8.8678 0.5266 0.5293 8.8651 0.5219 0.5183 8.9026 0.5382 0.5344 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7103 -0.4048 -0.3914 -0.4079 -0.8257 0.5198 0.5237 0.4595 0.4721 -0.9088 0.4734 -0.9374 0.4733 0.4747 0.4686 -0.9305 0.4564 -0.8941 0.4729 -0.8678 0.4734 0.4707 -0.8651 0.4781 0.4817 -0.9026 0.4618 0.4656 3.6566 0.9986 1.0101 0.9926 1.7972 0.7505 0.7474 0.8067 0.7619 1.6609 0.7613 1.6367 0.8004 0.8028 0.8057 1.6232 0.8136 1.6989 0.8008 1.6889 0.7602 0.7697 1.7257 0.7722 0.7537 1.6492 0.7768 0.8029 3.6566 0.9986 1.0101 0.9926 1.7972 0.7505 0.7474 0.8067 0.7619 1.6609 0.7613 1.6367 0.8004 0.8028 0.8057 1.6232 0.8136 1.6989 0.8008 1.6889 0.7602 0.7697 1.7257 0.7722 0.7537 1.6492 0.7768 0.8029 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9267 0.9812 0.9068 0.7763 0.4725 0.4906 0.2724 0.2492 0.6975 0.1100 0.7606 0.7602 0.6118 0.6506 0.6552 0.1465 0.1892 0.1490 0.6911 0.1224 0.6303 0.1667 0.7614 0.7531 0.7185 0.7523 0.1150 0.7652 0.6856 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011635836 -934.229231730853 -3.53853 3.21641 -0.32212 19.16557 -17.44490 1.72066 -2.78566 1.54131 -1.24435 2.14776 5.45916 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3132,-1.6619,.385;-.2617,-1.2506,-.8184;-.162,-2.9241,.7153;1.705,-1.6812,.2603;-.0385,-.7149,1.4872;-.9314,-.1639,1.3804;.7067,-.0672,1.8159;2.0587,2.0919,-.3788;-1.5042,3.2199,-.7084;1.7085,.885,2.2897;1.3562,1.3111,3.0793;-2.1097,.6188,1.2136;-1.8195,1.3079,.5711;1.7247,1.5958,1.5909;-2.7077,.0152,.7173;1.6872,2.6534,.3252;.7367,2.6944,.1072;-1.0138,2.4252,-.474;-.7695,1.9974,-1.3314;-3.5369,-1.2751,-.1383;-3.4926,-2.0002,.4946;-2.8636,-1.4981,-.79;2.3834,.747,-1.6471;2.3478,-.0673,-1.132;3.206,.698,-2.1447;-.1535,1.2453,-2.7411;-.5837,.385,-2.759;.7595,1.0506,-2.4566; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 947.3146568887 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 2.025e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.037 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3132,-1.6619,.385;-.2617,-1.2506,-.8184;-.162,-2.9241,.7153;1.705,-1.6812,.2603;-.0385,-.7149,1.4872;-.9314,-.1639,1.3804;.7067,-.0672,1.8159;2.0587,2.0919,-.3788;-1.5042,3.2199,-.7084;1.7085,.885,2.2897;1.3562,1.3111,3.0793;-2.1097,.6188,1.2136;-1.8195,1.3079,.5711;1.7247,1.5958,1.5909;-2.7077,.0152,.7173;1.6872,2.6534,.3252;.7367,2.6944,.1072;-1.0138,2.4252,-.474;-.7695,1.9974,-1.3314;-3.5369,-1.2751,-.1383;-3.4926,-2.0002,.4946;-2.8636,-1.4981,-.79;2.3834,.747,-1.6471;2.3478,-.0673,-1.132;3.206,.698,-2.1447;-.1535,1.2453,-2.7411;-.5837,.385,-2.759;.7595,1.0506,-2.4566; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1278.2715 GEPOL Surface-area 943.4055 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31258432 947.31465689 -1881.62724121 -3182.84847847 1301.22123726 -0.07580979 -1862.83383289 928.52124857 2.00623716 56.000116846831 56.000116846831 112.000233693661 -59.252298579846 -5.082498542648 -64.334797122494 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7055 -681.6197 -681.4930 -530.9192 -530.7707 -530.5909 -530.4774 -530.4318 -530.2977 -530.2794 -530.0680 -192.1927 -35.6487 -34.3676 -34.2653 -31.2958 -30.7686 -30.6531 -30.4747 -30.4196 -30.1259 -29.8559 -29.7736 -17.6286 -17.1662 -16.4490 -16.2797 -16.2419 -16.1771 -16.1647 -16.0580 -15.9244 -15.7935 -15.2431 -15.0052 -13.5222 -13.4446 -12.9894 -12.9104 -12.7723 -12.6498 -12.5536 -12.2804 -12.2531 -12.1192 -11.9245 -11.6198 -11.4942 -11.1347 -10.5307 -10.4129 -10.3691 -10.2338 -10.1794 -10.1519 -9.9877 2.7196 3.5249 4.2174 4.3257 5.0289 5.8453 6.2456 6.3739 6.4128 7.0472 7.6037 7.9035 8.0249 8.5069 9.0099 9.1070 9.3128 9.6780 10.2452 10.5612 11.6444 13.3699 14.0552 15.0635 22.0815 22.3827 22.7920 23.1264 23.3348 23.5192 24.0916 24.1001 24.7531 24.9530 25.2022 25.4524 25.7530 26.2855 26.5470 26.7152 27.1851 27.3191 27.7732 27.9513 28.4311 28.8307 29.3932 29.4508 30.1646 30.3081 30.4129 30.6853 31.0058 31.3988 31.7906 31.9034 32.1079 32.3846 32.6926 32.9465 32.9978 33.2852 33.5931 33.7544 33.9018 34.3565 35.0308 35.2718 35.4356 35.8954 36.4419 36.7051 37.1712 37.2962 37.3907 37.8727 38.4200 39.1259 40.4286 41.2078 41.7593 44.9897 45.6886 45.9201 47.2598 47.3623 47.7520 47.8627 47.9450 48.0478 48.1641 48.1729 48.2662 48.3180 48.3833 48.4120 48.4783 48.6721 48.7054 48.8618 48.8920 49.0275 49.1472 49.2563 49.4524 49.7890 50.1527 50.6880 51.5350 51.8692 52.2313 52.5169 52.9817 53.5940 54.2580 54.5699 54.9612 55.4654 56.5873 60.6434 64.8999 65.6864 66.2019 67.0795 68.1069 68.5095 69.2085 69.5133 70.2995 70.6457 71.5177 72.5046 72.9061 73.5237 74.2477 74.8301 75.2112 75.4892 77.6657 81.1593 82.8594 88.0221 88.8497 88.9664 270.2668 686.8652 688.4102 691.4078 691.7554 693.9666 696.0287 696.7443 699.3126 890.5546 891.0624 899.2628 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.709745 -0.405081 -0.390684 -0.407564 -0.826233 0.519897 0.523456 0.459425 0.472211 -0.908835 0.473295 -0.937530 0.473396 0.474657 0.468858 -0.930310 0.456548 -0.894061 0.472904 -0.867703 0.473500 0.470768 -0.864948 0.478076 0.481789 -0.902889 0.461765 0.465548 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2903 9.4051 9.3907 9.4076 8.8262 0.4801 0.4765 0.5406 0.5278 8.9088 0.5267 8.9375 0.5266 0.5253 0.5311 8.9303 0.5435 8.8941 0.5271 8.8677 0.5265 0.5292 8.8649 0.5219 0.5182 8.9029 0.5382 0.5345 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7097 -0.4051 -0.3907 -0.4076 -0.8262 0.5199 0.5235 0.4594 0.4722 -0.9088 0.4733 -0.9375 0.4734 0.4747 0.4689 -0.9303 0.4565 -0.8941 0.4729 -0.8677 0.4735 0.4708 -0.8649 0.4781 0.4818 -0.9029 0.4618 0.4655 3.6573 0.9981 1.0111 0.9928 1.7964 0.7501 0.7477 0.8067 0.7618 1.6606 0.7614 1.6365 0.8004 0.8028 0.8055 1.6233 0.8135 1.6992 0.8008 1.6890 0.7601 0.7695 1.7259 0.7720 0.7537 1.6490 0.7771 0.8031 3.6573 0.9981 1.0111 0.9928 1.7964 0.7501 0.7477 0.8067 0.7618 1.6606 0.7614 1.6365 0.8004 0.8028 0.8055 1.6233 0.8135 1.6992 0.8008 1.6890 0.7601 0.7695 1.7259 0.7720 0.7537 1.6490 0.7771 0.8031 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9259 0.9822 0.9079 0.7758 0.4713 0.4915 0.2733 0.2485 0.6982 0.1093 0.7605 0.7603 0.6122 0.6500 0.6547 0.1471 0.1888 0.1492 0.6909 0.1225 0.6300 0.1671 0.7613 0.7533 0.7190 0.7522 0.1156 0.7648 0.6851 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011638111 -934.229234839632 -3.58545 3.24361 -0.34185 19.18530 -17.46230 1.72300 -2.81597 1.56223 -1.25374 2.15811 5.48549 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3132,-1.6619,.385;-.2617,-1.2506,-.8184;-.162,-2.9241,.7153;1.705,-1.6812,.2603;-.0385,-.7149,1.4872;-.9314,-.1639,1.3804;.7067,-.0672,1.8159;2.0587,2.0919,-.3788;-1.5042,3.2199,-.7084;1.7085,.885,2.2897;1.3562,1.3111,3.0793;-2.1097,.6188,1.2136;-1.8195,1.3079,.5711;1.7247,1.5958,1.5909;-2.7077,.0152,.7173;1.6872,2.6534,.3252;.7367,2.6944,.1072;-1.0138,2.4252,-.474;-.7695,1.9974,-1.3314;-3.5369,-1.2751,-.1383;-3.4926,-2.0002,.4946;-2.8636,-1.4981,-.79;2.3834,.747,-1.6471;2.3478,-.0673,-1.132;3.206,.698,-2.1447;-.1535,1.2453,-2.7411;-.5837,.385,-2.759;.7595,1.0506,-2.4566; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 947.3146568887 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 2.025e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3132,-1.6619,.385;-.2617,-1.2506,-.8184;-.162,-2.9241,.7153;1.705,-1.6812,.2603;-.0385,-.7149,1.4872;-.9314,-.1639,1.3804;.7067,-.0672,1.8159;2.0587,2.0919,-.3788;-1.5042,3.2199,-.7084;1.7085,.885,2.2897;1.3562,1.3111,3.0793;-2.1097,.6188,1.2136;-1.8195,1.3079,.5711;1.7247,1.5958,1.5909;-2.7077,.0152,.7173;1.6872,2.6534,.3252;.7367,2.6944,.1072;-1.0138,2.4252,-.474;-.7695,1.9974,-1.3314;-3.5369,-1.2751,-.1383;-3.4926,-2.0002,.4946;-2.8636,-1.4981,-.79;2.3834,.747,-1.6471;2.3478,-.0673,-1.132;3.206,.698,-2.1447;-.1535,1.2453,-2.7411;-.5837,.385,-2.759;.7595,1.0506,-2.4566; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1278.2715 GEPOL Surface-area 943.4055 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31258363 947.31465689 -1881.62724051 -3182.84859904 1301.22135852 -0.07580966 -1862.83373111 928.52114749 2.00623727 56.000116842301 56.000116842301 112.000233684602 -59.252296959775 -5.082498522842 -64.334795482616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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68.5097 69.2088 69.5130 70.2997 70.6460 71.5176 72.5046 72.9066 73.5236 74.2478 74.8301 75.2113 75.4893 77.6655 81.1590 82.8592 88.0223 88.8501 88.9666 270.2672 686.8653 688.4107 691.4078 691.7559 693.9658 696.0287 696.7446 699.3108 890.5545 891.0634 899.2632 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.709767 -0.405097 -0.390657 -0.407563 -0.826315 0.519916 0.523455 0.459393 0.472226 -0.908818 0.473281 -0.937536 0.473421 0.474642 0.468852 -0.930267 0.456549 -0.894091 0.472924 -0.867689 0.473504 0.470766 -0.864909 0.478051 0.481796 -0.902952 0.461778 0.465574 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2902 9.4051 9.3907 9.4076 8.8263 0.4801 0.4765 0.5406 0.5278 8.9088 0.5267 8.9375 0.5266 0.5254 0.5311 8.9303 0.5435 8.8941 0.5271 8.8677 0.5265 0.5292 8.8649 0.5219 0.5182 8.9030 0.5382 0.5344 5.0000 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