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:1.2826,-.7309,1.0358;2.2926,-1.6746,1.1167;.5679,-.6908,2.2278;1.8068,.5374,.7586;.3992,-1.1123,-.1144;.0098,-2.0685,-.094;-.4036,-.473,-.3536;.8818,2.5316,.4458;-.3767,2.8042,-1.5517;-1.566,.291,-.6956;-1.7658,.7979,.1316;-.7337,-3.3653,-.1464;-1.642,-3.0355,-.3606;-1.2745,.9753,-1.3553;-.7896,-3.6977,.7571;.2086,3.2197,.3916;.6063,3.9906,.8089;-.585,2.2089,-2.2864;.2746,1.7806,-2.484;-1.8233,1.7413,1.5643;-1.3809,1.1687,2.1999;-1.1281,2.3645,1.274;1.8384,.9212,-2.5928;1.5744,.0056,-2.7332;2.1016,.9457,-1.6669;-3.0734,-2.1757,-.7589;-2.701,-1.2802,-.8255;-3.3016,-2.4116,-1.664; 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 930.4330777849 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 1.868e-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 0.030 sec Total time needed 0.044 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:1.2826,-.7309,1.0358;2.2926,-1.6746,1.1167;.5679,-.6908,2.2278;1.8068,.5374,.7586;.3992,-1.1123,-.1144;.0098,-2.0685,-.094;-.4036,-.473,-.3536;.8818,2.5316,.4458;-.3767,2.8042,-1.5517;-1.566,.291,-.6956;-1.7658,.7979,.1316;-.7337,-3.3653,-.1464;-1.642,-3.0355,-.3606;-1.2745,.9753,-1.3553;-.7896,-3.6977,.7571;.2086,3.2197,.3916;.6063,3.9906,.8089;-.585,2.2089,-2.2864;.2746,1.7806,-2.484;-1.8233,1.7413,1.5643;-1.3809,1.1687,2.1999;-1.1281,2.3645,1.274;1.8384,.9212,-2.5928;1.5744,.0056,-2.7332;2.1016,.9457,-1.6669;-3.0734,-2.1757,-.7589;-2.701,-1.2802,-.8255;-3.3016,-2.4116,-1.664; 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 1989 GEPOL Volume 1279.8819 GEPOL Surface-area 949.6338 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30857893 930.43307778 -1864.74165671 -3147.89336471 1283.15170800 -0.07980658 -1862.81497110 928.50639217 2.00624895 56.000034229360 56.000034229360 112.000068458721 -59.247590163490 -5.079426679007 -64.327016842497 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 -681.8023 -681.5925 -681.5843 -531.0872 -530.6847 -530.5525 -530.5229 -530.4689 -530.3703 -530.2743 -530.0989 -192.2522 -35.7067 -34.4337 -34.3289 -31.4155 -30.7292 -30.5585 -30.5224 -30.4140 -30.1293 -30.0490 -29.7243 -17.7538 -17.1638 -16.4563 -16.3383 -16.2355 -16.1329 -16.0149 -16.0019 -15.9215 -15.8122 -15.2990 -15.0391 -13.5829 -13.0995 -13.0150 -12.9360 -12.7457 -12.7261 -12.6767 -12.4223 -12.2407 -12.1084 -12.0345 -11.8554 -11.5472 -11.2706 -10.4678 -10.4416 -10.3365 -10.2976 -10.2162 -10.1072 -9.9659 2.5836 3.6848 3.8960 4.6965 4.7956 5.3099 5.9133 6.4163 6.8036 7.0910 7.5752 7.7805 8.1116 8.4227 8.5999 8.6907 9.1649 9.6128 9.9567 11.1106 11.5157 13.1213 13.9346 14.9828 21.6733 22.5666 22.7094 22.8803 23.1243 23.4747 24.0768 24.4766 24.9128 25.1618 25.3016 25.6199 25.7898 26.1574 26.6215 26.8069 27.3315 27.5156 27.8332 28.1146 28.3349 28.4681 28.9666 29.0794 29.8722 30.0877 30.3379 30.5407 30.8823 31.1847 31.4250 31.6413 31.8966 32.2041 32.5101 32.7769 33.0535 33.1882 33.3172 33.8298 34.1071 34.4176 34.8043 34.9985 35.4366 35.9220 36.3273 36.7918 37.0515 37.3757 37.8441 38.2878 38.5529 39.4387 40.8325 41.7761 42.2401 45.2137 46.0364 46.3084 46.7873 47.5025 47.7495 47.8755 47.9217 48.0112 48.0339 48.0916 48.1711 48.2735 48.3575 48.3708 48.4325 48.4765 48.6130 48.7158 48.8429 49.0139 49.0483 49.1093 49.2153 49.2982 49.6450 50.9480 51.3713 51.7837 52.0327 52.5872 52.8864 52.9822 53.6033 54.2914 54.5742 55.3552 57.1015 60.5306 65.0610 65.6474 66.5645 67.0447 67.2869 67.9766 68.2787 68.6367 69.5853 70.0392 72.0532 72.6245 72.9137 73.0321 73.6467 74.2145 74.3239 75.9693 76.5407 80.6088 82.3808 88.2554 88.9289 89.0630 270.3695 686.8089 688.8823 689.4216 692.5249 693.9423 694.4796 696.6727 699.1766 890.6466 891.1295 899.4073 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 0.709762 -0.390093 -0.395751 -0.403179 -0.823375 0.523193 0.527297 0.468791 0.452345 -0.935807 0.472859 -0.902641 0.472887 0.472988 0.475546 -0.866338 0.478174 -0.921822 0.458270 -0.902286 0.462759 0.463071 -0.873258 0.469454 0.466996 -0.895399 0.467799 0.467757 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 9.3901 9.3958 9.4032 8.8234 0.4768 0.4727 0.5312 0.5477 8.9358 0.5271 8.9026 0.5271 0.5270 0.5245 8.8663 0.5218 8.9218 0.5417 8.9023 0.5372 0.5369 8.8733 0.5305 0.5330 8.8954 0.5322 0.5322 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 0.7098 -0.3901 -0.3958 -0.4032 -0.8234 0.5232 0.5273 0.4688 0.4523 -0.9358 0.4729 -0.9026 0.4729 0.4730 0.4755 -0.8663 0.4782 -0.9218 0.4583 -0.9023 0.4628 0.4631 -0.8733 0.4695 0.4670 -0.8954 0.4678 0.4678 3.6570 1.0090 1.0078 0.9997 1.8055 0.7483 0.7403 0.7814 0.8060 1.6669 0.8033 1.6685 0.8023 0.8068 0.7592 1.7141 0.7568 1.6315 0.8140 1.6513 0.7763 0.8065 1.6772 0.7660 0.7776 1.6571 0.7950 0.7659 3.6570 1.0090 1.0078 0.9997 1.8055 0.7483 0.7403 0.7814 0.8060 1.6669 0.8033 1.6685 0.8023 0.8068 0.7592 1.7141 0.7568 1.6315 0.8140 1.6513 0.7763 0.8065 1.6772 0.7660 0.7776 1.6571 0.7950 0.7659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.9602 0.8964 0.7589 0.5086 0.4745 0.2334 0.2553 0.7309 0.7301 0.6299 0.6192 0.1717 0.6368 0.7586 0.1641 0.1848 0.7560 0.1269 0.6746 0.1405 0.7630 0.6793 0.7629 0.7497 0.7004 0.7675 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 25 13 17 15 16 15 21 17 18 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011566873 -934.227160708778 -14.53832 13.80375 -0.73457 6.97477 -6.24757 0.72721 -12.06771 11.63269 -0.43501 1.12145 2.85051 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:1.2794,-.7311,1.0385;2.2923,-1.6716,1.1265;.5585,-.691,2.2279;1.803,.5378,.7623;.4025,-1.114,-.1153;.0119,-2.0695,-.0953;-.3999,-.4749,-.356;.8857,2.5329,.4428;-.3792,2.8039,-1.5522;-1.5654,.2892,-.6923;-1.7644,.7951,.1354;-.7329,-3.366,-.15;-1.6412,-3.0349,-.362;-1.2762,.9747,-1.3518;-.7891,-3.7001,.7524;.2107,3.2192,.39;.6082,3.991,.8063;-.5883,2.2074,-2.2855;.2715,1.7797,-2.4839;-1.8216,1.743,1.5661;-1.3774,1.1713,2.2008;-1.1267,2.3661,1.2743;1.8354,.9199,-2.5955;1.5702,.0043,-2.7324;2.1016,.9463,-1.6704;-3.0734,-2.1748,-.7611;-2.7003,-1.2791,-.8218;-3.2953,-2.4065,-1.6686; 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 930.4513344723 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 1.872e-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 0.028 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:1.2794,-.7311,1.0385;2.2923,-1.6716,1.1265;.5585,-.691,2.2279;1.803,.5378,.7623;.4025,-1.114,-.1153;.0119,-2.0695,-.0953;-.3999,-.4749,-.356;.8857,2.5329,.4428;-.3792,2.8039,-1.5522;-1.5654,.2892,-.6923;-1.7644,.7951,.1354;-.7329,-3.366,-.15;-1.6412,-3.0349,-.362;-1.2762,.9747,-1.3518;-.7891,-3.7001,.7524;.2107,3.2192,.39;.6082,3.991,.8063;-.5883,2.2074,-2.2855;.2715,1.7797,-2.4839;-1.8216,1.743,1.5661;-1.3774,1.1713,2.2008;-1.1267,2.3661,1.2743;1.8354,.9199,-2.5955;1.5702,.0043,-2.7324;2.1016,.9463,-1.6704;-3.0734,-2.1748,-.7611;-2.7003,-1.2791,-.8218;-3.2953,-2.4065,-1.6686; 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 1988 GEPOL Volume 1280.2497 GEPOL Surface-area 949.8883 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30860666 930.45133447 -1864.75994113 -3147.92093777 1283.16099664 -0.07983910 -1862.81446693 928.50586027 2.00624955 56.000035117709 56.000035117709 112.000070235418 -59.247425619768 -5.079376950324 -64.326802570092 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 -681.7996 -681.5906 -681.5832 -531.0982 -530.6817 -530.5602 -530.5242 -530.4716 -530.3651 -530.2763 -530.0997 -192.2552 -35.7015 -34.4291 -34.3240 -31.4245 -30.7292 -30.5600 -30.5252 -30.4162 -30.1319 -30.0516 -29.7268 -17.7574 -17.1674 -16.4524 -16.3363 -16.2355 -16.1315 -16.0142 -16.0015 -15.9204 -15.8116 -15.2962 -15.0337 -13.5860 -13.1006 -13.0144 -12.9351 -12.7467 -12.7278 -12.6794 -12.4229 -12.2416 -12.1072 -12.0358 -11.8553 -11.5456 -11.2780 -10.4701 -10.4403 -10.3406 -10.2993 -10.2155 -10.1081 -9.9667 2.5837 3.6849 3.8968 4.6981 4.7977 5.3099 5.9152 6.4144 6.8020 7.0931 7.5780 7.7781 8.1106 8.4168 8.5960 8.6865 9.1638 9.6094 9.9456 11.0989 11.5199 13.1124 13.9180 14.9701 21.6729 22.5739 22.7036 22.8771 23.1231 23.4730 24.0762 24.4706 24.9133 25.1630 25.3054 25.6120 25.7929 26.1611 26.6225 26.8123 27.3367 27.5196 27.8338 28.1169 28.3382 28.4762 28.9668 29.0846 29.8743 30.0894 30.3388 30.5388 30.8903 31.1852 31.4249 31.6436 31.8993 32.2022 32.5159 32.7753 33.0555 33.1824 33.3225 33.8237 34.1158 34.4204 34.8068 35.0010 35.4369 35.9197 36.3275 36.8021 37.0438 37.3690 37.8498 38.3016 38.5621 39.4204 40.8016 41.7694 42.2204 45.2030 46.0288 46.3143 46.7784 47.5008 47.7445 47.8609 47.9172 48.0105 48.0282 48.0859 48.1650 48.2681 48.3553 48.3703 48.4313 48.4752 48.6123 48.7156 48.8405 49.0054 49.0457 49.1079 49.2121 49.2905 49.6380 50.9457 51.3653 51.7761 52.0290 52.5668 52.8853 52.9808 53.6046 54.2921 54.5692 55.3581 57.1105 60.5515 65.0586 65.6486 66.5495 67.0611 67.2641 67.9786 68.2793 68.6474 69.5659 70.0332 72.0409 72.6242 72.9173 73.0442 73.6518 74.1945 74.3121 75.9675 76.5163 80.5720 82.3920 88.2234 88.9244 89.0421 270.3568 686.8019 688.8831 689.4196 692.5259 693.9413 694.4752 696.6672 699.1599 890.6273 891.1246 899.3874 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 0.710136 -0.390322 -0.396464 -0.403280 -0.822749 0.523356 0.527428 0.468760 0.452371 -0.935796 0.472872 -0.902614 0.472824 0.473034 0.475520 -0.866328 0.478127 -0.921763 0.458241 -0.902311 0.462641 0.463027 -0.873189 0.469441 0.467051 -0.895487 0.467783 0.467692 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 4.2899 9.3903 9.3965 9.4033 8.8227 0.4766 0.4726 0.5312 0.5476 8.9358 0.5271 8.9026 0.5272 0.5270 0.5245 8.8663 0.5219 8.9218 0.5418 8.9023 0.5374 0.5370 8.8732 0.5306 0.5329 8.8955 0.5322 0.5323 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 0.7101 -0.3903 -0.3965 -0.4033 -0.8227 0.5234 0.5274 0.4688 0.4524 -0.9358 0.4729 -0.9026 0.4728 0.4730 0.4755 -0.8663 0.4781 -0.9218 0.4582 -0.9023 0.4626 0.4630 -0.8732 0.4694 0.4671 -0.8955 0.4678 0.4677 3.6565 1.0088 1.0069 0.9994 1.8066 0.7481 0.7402 0.7814 0.8059 1.6670 0.8033 1.6686 0.8023 0.8068 0.7592 1.7141 0.7569 1.6316 0.8140 1.6513 0.7765 0.8066 1.6772 0.7660 0.7774 1.6570 0.7950 0.7660 3.6565 1.0088 1.0069 0.9994 1.8066 0.7481 0.7402 0.7814 0.8059 1.6670 0.8033 1.6686 0.8023 0.8068 0.7592 1.7141 0.7569 1.6316 0.8140 1.6513 0.7765 0.8066 1.6772 0.7660 0.7774 1.6570 0.7950 0.7660 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9775 0.9589 0.8966 0.7597 0.5086 0.4748 0.2333 0.2549 0.7309 0.7302 0.6300 0.6191 0.1715 0.6369 0.7587 0.1641 0.1848 0.7561 0.1268 0.6747 0.1404 0.7630 0.6794 0.7629 0.7500 0.7002 0.7676 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 25 13 17 15 16 15 21 17 18 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011568937 -934.227191747093 -14.49657 13.77968 -0.71690 6.97462 -6.24241 0.73221 -12.10353 11.65721 -0.44633 1.11771 2.84099 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:1.2714,-.7315,1.0485;2.2918,-1.6641,1.1482;.5364,-.6981,2.2322;1.7909,.5408,.7788;.4093,-1.1166,-.1137;.0185,-2.0719,-.0986;-.3954,-.4793,-.3475;.8935,2.5353,.4357;-.388,2.8004,-1.5519;-1.5645,.2845,-.6838;-1.7617,.7939,.1418;-.7277,-3.3686,-.1609;-1.6353,-3.037,-.3759;-1.2764,.968,-1.3456;-.7904,-3.7051,.7396;.2177,3.2208,.3821;.6159,3.9928,.7977;-.5997,2.2035,-2.284;.2595,1.7756,-2.4842;-1.8152,1.7501,1.5703;-1.3693,1.1797,2.2047;-1.1188,2.37,1.2751;1.8257,.9171,-2.6024;1.5601,.0013,-2.7347;2.0967,.9456,-1.6787;-3.0678,-2.1692,-.7663;-2.6921,-1.2742,-.8219;-3.2854,-2.3955,-1.6759; 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 930.4852216495 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 1.864e-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 0.012 sec Total time needed 0.026 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:1.2714,-.7315,1.0485;2.2918,-1.6641,1.1482;.5364,-.6981,2.2322;1.7909,.5408,.7788;.4093,-1.1166,-.1137;.0185,-2.0719,-.0986;-.3954,-.4793,-.3475;.8935,2.5353,.4357;-.388,2.8004,-1.5519;-1.5645,.2845,-.6838;-1.7617,.7939,.1418;-.7277,-3.3686,-.1609;-1.6353,-3.037,-.3759;-1.2764,.968,-1.3456;-.7904,-3.7051,.7396;.2177,3.2208,.3821;.6159,3.9928,.7977;-.5997,2.2035,-2.284;.2595,1.7756,-2.4842;-1.8152,1.7501,1.5703;-1.3693,1.1797,2.2047;-1.1188,2.37,1.2751;1.8257,.9171,-2.6024;1.5601,.0013,-2.7347;2.0967,.9456,-1.6787;-3.0678,-2.1692,-.7663;-2.6921,-1.2742,-.8219;-3.2854,-2.3955,-1.6759; 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 1994 GEPOL Volume 1281.0288 GEPOL Surface-area 950.6482 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30864863 930.48522165 -1864.79387028 -3147.96460261 1283.17073233 -0.08004929 -1862.81351991 928.50487129 2.00625067 56.000039485280 56.000039485280 112.000078970560 -59.247247001332 -5.079293881291 -64.326540882623 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 -681.7987 -681.5928 -681.5865 -531.1180 -530.6820 -530.5605 -530.5246 -530.4759 -530.3549 -530.2764 -530.1024 -192.2655 -35.6922 -34.4227 -34.3149 -31.4485 -30.7299 -30.5609 -30.5276 -30.4222 -30.1338 -30.0550 -29.7326 -17.7660 -17.1781 -16.4466 -16.3277 -16.2330 -16.1256 -16.0107 -16.0018 -15.9144 -15.8104 -15.2922 -15.0229 -13.5913 -13.1031 -13.0163 -12.9353 -12.7507 -12.7290 -12.6848 -12.4246 -12.2459 -12.1052 -12.0384 -11.8560 -11.5445 -11.2950 -10.4788 -10.4403 -10.3466 -10.3004 -10.2093 -10.1092 -9.9706 2.5819 3.6882 3.8965 4.6997 4.8037 5.3088 5.9194 6.4182 6.7965 7.0945 7.5879 7.7700 8.1103 8.4058 8.5897 8.6783 9.1625 9.6011 9.9322 11.0840 11.5213 13.0912 13.8854 14.9445 21.6764 22.5796 22.6915 22.8687 23.1183 23.4703 24.0724 24.4625 24.9257 25.1693 25.3054 25.6131 25.8028 26.1675 26.6242 26.8172 27.3435 27.5256 27.8372 28.1356 28.3544 28.4908 28.9672 29.0980 29.8906 30.0883 30.3418 30.5381 30.9190 31.1875 31.4193 31.6366 31.9120 32.1994 32.5240 32.7737 33.0630 33.1946 33.3119 33.8206 34.1361 34.4267 34.8038 35.0045 35.4443 35.9151 36.3248 36.8112 37.0308 37.3518 37.8512 38.3393 38.5793 39.3646 40.7076 41.7678 42.1631 45.1823 46.0032 46.3108 46.7573 47.5019 47.7351 47.8205 47.9122 48.0088 48.0171 48.0792 48.1630 48.2618 48.3496 48.3677 48.4315 48.4794 48.6135 48.7187 48.8299 48.9772 49.0437 49.1060 49.2118 49.2721 49.6249 50.9346 51.3507 51.7619 52.0251 52.5216 52.8906 52.9800 53.6191 54.3043 54.5685 55.3572 57.1314 60.5978 65.0502 65.6576 66.5367 67.1380 67.2306 67.9835 68.2826 68.6223 69.5445 70.0238 72.0179 72.6219 72.9183 73.0666 73.6317 74.1767 74.3048 75.9499 76.4620 80.4767 82.4269 88.1623 88.9085 88.9892 270.3269 686.7885 688.8934 689.4173 692.5408 693.9370 694.4658 696.6583 699.1586 890.5782 891.1190 899.3532 -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 0.710588 -0.390881 -0.398424 -0.403396 -0.820664 0.523589 0.527882 0.468738 0.452492 -0.935481 0.472893 -0.902283 0.472530 0.473017 0.475480 -0.866431 0.478045 -0.921670 0.458137 -0.902183 0.462423 0.462783 -0.872943 0.469390 0.467298 -0.896257 0.468012 0.467315 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 4.2894 9.3909 9.3984 9.4034 8.8207 0.4764 0.4721 0.5313 0.5475 8.9355 0.5271 8.9023 0.5275 0.5270 0.5245 8.8664 0.5220 8.9217 0.5419 8.9022 0.5376 0.5372 8.8729 0.5306 0.5327 8.8963 0.5320 0.5327 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 0.7106 -0.3909 -0.3984 -0.4034 -0.8207 0.5236 0.5279 0.4687 0.4525 -0.9355 0.4729 -0.9023 0.4725 0.4730 0.4755 -0.8664 0.4780 -0.9217 0.4581 -0.9022 0.4624 0.4628 -0.8729 0.4694 0.4673 -0.8963 0.4680 0.4673 3.6561 1.0083 1.0044 0.9991 1.8099 0.7480 0.7397 0.7815 0.8059 1.6678 0.8033 1.6691 0.8027 0.8068 0.7592 1.7140 0.7569 1.6318 0.8140 1.6513 0.7769 0.8067 1.6775 0.7660 0.7766 1.6561 0.7952 0.7663 3.6561 1.0083 1.0044 0.9991 1.8099 0.7480 0.7397 0.7815 0.8059 1.6678 0.8033 1.6691 0.8027 0.8068 0.7592 1.7140 0.7569 1.6318 0.8140 1.6513 0.7769 0.8067 1.6775 0.7660 0.7766 1.6561 0.7952 0.7663 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9770 0.9557 0.8975 0.7620 0.5086 0.4757 0.2333 0.2536 0.7309 0.7300 0.6305 0.6190 0.1710 0.6373 0.7588 0.1641 0.1850 0.7561 0.1265 0.6750 0.1402 0.7629 0.6800 0.7629 0.7507 0.6988 0.7679 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 25 13 17 15 16 15 21 17 18 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011574258 -934.227195583468 -14.39844 13.71553 -0.68291 6.96953 -6.23953 0.73000 -12.22147 11.74168 -0.47979 1.10882 2.81838 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:1.2714,-.7315,1.0485;2.2918,-1.6641,1.1482;.5364,-.6981,2.2322;1.7909,.5408,.7788;.4093,-1.1166,-.1137;.0185,-2.0719,-.0986;-.3954,-.4793,-.3475;.8935,2.5353,.4357;-.388,2.8004,-1.5519;-1.5645,.2845,-.6838;-1.7617,.7939,.1418;-.7277,-3.3686,-.1609;-1.6353,-3.037,-.3759;-1.2764,.968,-1.3456;-.7904,-3.7051,.7396;.2177,3.2208,.3821;.6159,3.9928,.7977;-.5997,2.2035,-2.284;.2595,1.7756,-2.4842;-1.8152,1.7501,1.5703;-1.3693,1.1797,2.2047;-1.1188,2.37,1.2751;1.8257,.9171,-2.6024;1.5601,.0013,-2.7347;2.0967,.9456,-1.6787;-3.0678,-2.1692,-.7663;-2.6921,-1.2742,-.8219;-3.2854,-2.3955,-1.6759; 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 930.4852216495 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 1.864e-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 0.010 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:1.2714,-.7315,1.0485;2.2918,-1.6641,1.1482;.5364,-.6981,2.2322;1.7909,.5408,.7788;.4093,-1.1166,-.1137;.0185,-2.0719,-.0986;-.3954,-.4793,-.3475;.8935,2.5353,.4357;-.388,2.8004,-1.5519;-1.5645,.2845,-.6838;-1.7617,.7939,.1418;-.7277,-3.3686,-.1609;-1.6353,-3.037,-.3759;-1.2764,.968,-1.3456;-.7904,-3.7051,.7396;.2177,3.2208,.3821;.6159,3.9928,.7977;-.5997,2.2035,-2.284;.2595,1.7756,-2.4842;-1.8152,1.7501,1.5703;-1.3693,1.1797,2.2047;-1.1188,2.37,1.2751;1.8257,.9171,-2.6024;1.5601,.0013,-2.7347;2.0967,.9456,-1.6787;-3.0678,-2.1692,-.7663;-2.6921,-1.2742,-.8219;-3.2854,-2.3955,-1.6759; 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 1994 GEPOL Volume 1281.0288 GEPOL Surface-area 950.6482 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30863571 930.48522165 -1864.79385736 -3147.96420871 1283.17035135 -0.08004785 -1862.81265324 928.50401753 2.00625158 56.000039486501 56.000039486501 112.000078973002 -59.247224139372 -5.079293134954 -64.326517274326 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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-10.1089 -9.9705 2.5819 3.6882 3.8965 4.6997 4.8037 5.3090 5.9194 6.4180 6.7969 7.0946 7.5876 7.7701 8.1102 8.4059 8.5898 8.6784 9.1624 9.6008 9.9312 11.0834 11.5208 13.0915 13.8855 14.9449 21.6760 22.5796 22.6915 22.8687 23.1180 23.4703 24.0724 24.4623 24.9257 25.1693 25.3054 25.6133 25.8029 26.1675 26.6244 26.8173 27.3435 27.5255 27.8373 28.1357 28.3545 28.4909 28.9668 29.0980 29.8906 30.0884 30.3420 30.5383 30.9191 31.1879 31.4195 31.6369 31.9120 32.1995 32.5241 32.7741 33.0633 33.1949 33.3119 33.8211 34.1365 34.4272 34.8039 35.0051 35.4447 35.9153 36.3253 36.8118 37.0309 37.3521 37.8514 38.3395 38.5795 39.3646 40.7077 41.7680 42.1626 45.1824 46.0038 46.3111 46.7574 47.5017 47.7346 47.8195 47.9124 48.0086 48.0170 48.0791 48.1628 48.2614 48.3494 48.3677 48.4318 48.4795 48.6137 48.7188 48.8301 48.9780 49.0439 49.1061 49.2120 49.2724 49.6246 50.9346 51.3506 51.7616 52.0254 52.5205 52.8908 52.9798 53.6191 54.3043 54.5684 55.3574 57.1315 60.5968 65.0505 65.6577 66.5369 67.1381 67.2308 67.9837 68.2827 68.6224 69.5445 70.0236 72.0175 72.6222 72.9184 73.0668 73.6320 74.1767 74.3049 75.9493 76.4606 80.4752 82.4259 88.1631 88.9091 88.9900 270.3270 686.7888 688.8935 689.4179 692.5407 693.9375 694.4660 696.6564 699.1531 890.5820 891.1222 899.3567 -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 0.710541 -0.390854 -0.398389 -0.403356 -0.820791 0.523621 0.527918 0.468735 0.452490 -0.935516 0.472906 -0.902267 0.472526 0.473030 0.475478 -0.866429 0.478040 -0.921656 0.458130 -0.902161 0.462413 0.462773 -0.872926 0.469383 0.467291 -0.896251 0.468022 0.467299 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 4.2895 9.3909 9.3984 9.4034 8.8208 0.4764 0.4721 0.5313 0.5475 8.9355 0.5271 8.9023 0.5275 0.5270 0.5245 8.8664 0.5220 8.9217 0.5419 8.9022 0.5376 0.5372 8.8729 0.5306 0.5327 8.8963 0.5320 0.5327 5.0000 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