Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6861,1.6787,1.0862;1.2702,1.0969,1.6978;1.1908,1.7739,.1915;1.5052,-.4308,2.9891;.2487,.617,-2.8355;.2835,-.2758,-2.4747;-1.3344,.3144,.5582;-.1675,1.1123,.8813;-.6326,.938,-2.5698;-1.7111,.6913,-.2653;2.1252,.1017,2.4774;2.3873,-.4783,1.7219;-2.2543,1.3466,-1.8092;-2.9993,.8359,-2.1459;-2.5695,2.2558,-1.7599;1.9186,1.8488,-1.1249;2.6473,1.2228,-1.0368;1.3134,1.4282,-1.788;2.6191,-1.2751,.216;2.9199,-2.1812,.3541;1.7071,-1.3635,-.0916;-1.2293,-1.1326,.5065;-2.4642,-1.7036,.1697;-.2753,-1.5695,-.4624;-.8098,-1.5975,1.7565; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.2714674610 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 1.918e-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 0.010 sec Total time needed 0.021 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6861,1.6787,1.0862;1.2702,1.0969,1.6978;1.1908,1.7739,.1915;1.5052,-.4308,2.9891;.2487,.617,-2.8355;.2835,-.2758,-2.4747;-1.3344,.3144,.5582;-.1675,1.1123,.8813;-.6326,.938,-2.5698;-1.7111,.6913,-.2653;2.1252,.1017,2.4774;2.3873,-.4783,1.7219;-2.2543,1.3466,-1.8092;-2.9993,.8359,-2.1459;-2.5695,2.2558,-1.7599;1.9186,1.8488,-1.1249;2.6473,1.2228,-1.0368;1.3134,1.4282,-1.788;2.6191,-1.2751,.216;2.9199,-2.1812,.3541;1.7071,-1.3635,-.0916;-1.2293,-1.1326,.5065;-2.4642,-1.7036,.1697;-.2753,-1.5695,-.4624;-.8098,-1.5975,1.7565; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1774 GEPOL Volume 1158.4112 GEPOL Surface-area 857.5686 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02319801 810.27146746 -1668.29466547 -2804.15793517 1135.86326970 -0.08202871 -1710.70848083 852.68528283 2.00626012 51.000003612259 51.000003612259 102.000007224519 -54.238984725913 -4.635295585265 -58.874280311178 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4408 -681.2411 -681.1808 -531.3267 -530.9370 -530.5415 -530.5291 -530.4892 -530.3135 -529.9226 -191.6746 -35.2384 -33.9487 -33.9096 -31.8164 -30.8924 -30.6499 -30.5239 -30.2059 -30.0391 -29.6328 -17.1808 -17.0139 -16.8655 -16.5007 -16.3298 -16.1775 -16.1241 -16.0406 -15.6281 -14.8865 -14.7282 -13.6123 -13.3956 -12.9669 -12.7462 -12.6590 -12.5597 -12.4065 -12.2508 -12.0344 -11.7124 -11.6189 -11.2078 -10.9615 -10.6168 -10.4482 -10.3774 -10.3057 -10.1562 -9.8741 2.6872 3.4618 4.3970 4.9929 5.0791 6.0512 6.2293 6.7491 7.0492 7.7108 7.8515 8.2539 8.4615 8.6322 9.1545 10.1007 10.1418 10.7445 12.8347 13.0998 14.0379 15.1614 20.7172 21.5113 22.5070 23.1836 23.5228 23.7698 24.3505 24.4827 24.9243 25.2410 25.4731 26.2088 26.4773 26.7453 26.8245 27.2947 27.7653 28.1853 28.4266 28.7423 29.4925 29.8574 30.2269 30.5185 30.7970 31.1767 31.5981 31.6266 31.8843 32.2666 32.4346 32.6196 32.8814 33.0053 33.5769 33.9959 34.3247 34.5075 34.9369 35.3341 35.5601 36.5024 36.6934 37.0706 37.2242 37.5618 37.9239 38.3199 39.2104 41.0792 41.6420 42.1544 45.0164 46.5515 46.7459 46.9329 47.0615 47.2796 47.8678 47.9164 47.9183 48.0034 48.0473 48.1445 48.3113 48.4275 48.4947 48.5282 48.5797 48.8561 48.9481 49.1605 49.3024 49.4012 49.6459 50.3603 50.9978 51.4194 52.1824 52.4544 53.1430 53.2463 54.0069 55.0171 55.6415 56.9301 62.9018 64.9756 66.4520 66.7399 67.1182 67.2113 68.5356 68.7824 69.3308 70.8305 72.5587 73.0612 73.2939 73.7779 74.4343 75.0703 75.3897 78.4139 80.0054 84.2108 87.4999 89.0098 89.4622 270.7817 687.5615 688.9248 690.8528 693.8415 695.3253 696.9388 698.8577 890.2835 891.2675 898.8146 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912543 0.498809 0.500677 0.471304 -0.903430 0.459386 -0.810990 0.521509 0.468909 0.493180 -0.899119 0.472949 -0.848999 0.485819 0.486735 -0.904885 0.467865 0.473506 -0.886648 0.472449 0.469962 0.681098 -0.414037 -0.430921 -0.412585 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9125 0.5012 0.4993 0.5287 8.9034 0.5406 8.8110 0.4785 0.5311 0.5068 8.8991 0.5271 8.8490 0.5142 0.5133 8.9049 0.5321 0.5265 8.8866 0.5276 0.5300 4.3189 9.4140 9.4309 9.4126 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9125 0.4988 0.5007 0.4713 -0.9034 0.4594 -0.8110 0.5215 0.4689 0.4932 -0.8991 0.4729 -0.8490 0.4858 0.4867 -0.9049 0.4679 0.4735 -0.8866 0.4724 0.4700 0.6811 -0.4140 -0.4309 -0.4126 1.6710 0.7799 0.7770 0.7663 1.6514 0.7842 1.8289 0.7503 0.7985 0.7697 1.6725 0.8004 1.7556 0.7485 0.7479 1.6625 0.7709 0.8026 1.6706 0.7620 0.7904 3.6918 0.9782 0.9740 0.9798 1.6710 0.7799 0.7770 0.7663 1.6514 0.7842 1.8289 0.7503 0.7985 0.7697 1.6725 0.8004 1.7556 0.7485 0.7479 1.6625 0.7709 0.8026 1.6706 0.7620 0.7904 3.6918 0.9782 0.9740 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5494 0.5411 0.5071 0.2313 0.2340 0.7585 0.7577 0.6872 0.1701 0.2374 0.6332 0.9031 0.1109 0.1269 0.6440 0.1555 0.7469 0.7465 0.7582 0.6323 0.7630 0.7113 0.9459 0.8375 0.9387 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 12 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010239254 -857.949392225639 11.44913 -10.93892 0.51021 12.85366 -11.83295 1.02071 -6.09359 4.55756 -1.53604 1.91352 4.86378 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6862,1.6784,1.0877;1.2639,1.0931,1.7011;1.1965,1.7725,.1963;1.5117,-.4279,2.9912;.2468,.6152,-2.8302;.2823,-.2773,-2.4695;-1.3314,.3124,.555;-.1696,1.1168,.8766;-.6362,.9343,-2.5674;-1.7113,.6887,-.2672;2.1297,.1027,2.4755;2.3855,-.4785,1.7189;-2.258,1.3479,-1.8109;-3.0053,.8439,-2.1514;-2.5661,2.2595,-1.7631;1.9156,1.8488,-1.1227;2.6546,1.2345,-1.0414;1.3132,1.4231,-1.7846;2.6166,-1.2767,.2125;2.9118,-2.1812,.3606;1.7035,-1.3643,-.092;-1.2261,-1.1346,.5053;-2.4606,-1.7067,.1697;-.2721,-1.5724,-.4634;-.8058,-1.5978,1.7556; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.4451879608 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 1.924e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6862,1.6784,1.0877;1.2639,1.0931,1.7011;1.1965,1.7725,.1963;1.5117,-.4279,2.9912;.2468,.6152,-2.8302;.2823,-.2773,-2.4695;-1.3314,.3124,.555;-.1696,1.1168,.8766;-.6362,.9343,-2.5674;-1.7113,.6887,-.2672;2.1297,.1027,2.4755;2.3855,-.4785,1.7189;-2.258,1.3479,-1.8109;-3.0053,.8439,-2.1514;-2.5661,2.2595,-1.7631;1.9156,1.8488,-1.1227;2.6546,1.2345,-1.0414;1.3132,1.4231,-1.7846;2.6166,-1.2767,.2125;2.9118,-2.1812,.3606;1.7035,-1.3643,-.092;-1.2261,-1.1346,.5053;-2.4606,-1.7067,.1697;-.2721,-1.5724,-.4634;-.8058,-1.5978,1.7556; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1772 GEPOL Volume 1157.8423 GEPOL Surface-area 857.2270 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02330457 810.44518796 -1668.46849253 -2804.51464199 1136.04614946 -0.08188559 -1710.72042604 852.69712147 2.00624628 51.000005189289 51.000005189289 102.000010378578 -54.240252733260 -4.635437730375 -58.875690463635 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4478 -681.2412 -681.1842 -531.3195 -530.9342 -530.5411 -530.5279 -530.5003 -530.3121 -529.9300 -191.6776 -35.2421 -33.9513 -33.9137 -31.8158 -30.8942 -30.6575 -30.5293 -30.2129 -30.0422 -29.6379 -17.1855 -17.0168 -16.8662 -16.5015 -16.3334 -16.1817 -16.1380 -16.0437 -15.6310 -14.8904 -14.7314 -13.6161 -13.3983 -12.9664 -12.7457 -12.6585 -12.5611 -12.4081 -12.2558 -12.0360 -11.7143 -11.6202 -11.2103 -10.9616 -10.6184 -10.4491 -10.3812 -10.3095 -10.1588 -9.8769 2.6955 3.4672 4.4002 4.9964 5.0822 6.0575 6.2266 6.7629 7.0489 7.7163 7.8584 8.2504 8.4665 8.6285 9.1629 10.1125 10.1518 10.7340 12.8393 13.0959 14.0374 15.1589 20.7108 21.4925 22.5090 23.1892 23.5239 23.7715 24.3292 24.4949 24.9212 25.2336 25.4764 26.2123 26.4835 26.7553 26.8460 27.3019 27.7692 28.1917 28.4423 28.7504 29.4937 29.8348 30.2425 30.5308 30.7950 31.1857 31.5978 31.6488 31.8990 32.2660 32.4317 32.6159 32.8827 33.0141 33.5802 33.9799 34.3301 34.4701 34.9162 35.3334 35.5493 36.4965 36.6803 37.0608 37.2201 37.5639 37.9110 38.3264 39.2203 41.0826 41.6462 42.1793 45.0183 46.5501 46.7356 46.9331 47.0805 47.2771 47.8701 47.9151 47.9192 48.0010 48.0440 48.1403 48.3074 48.4293 48.4920 48.5243 48.5796 48.8608 48.9470 49.1674 49.3030 49.3923 49.6408 50.3624 50.9895 51.4107 52.1776 52.4708 53.1380 53.2538 54.0101 55.0150 55.6634 56.9331 62.9004 64.9902 66.4581 66.7946 67.1292 67.2424 68.5715 68.8268 69.2996 70.8141 72.5627 73.1021 73.2916 73.7660 74.4470 75.1358 75.3874 78.4741 80.0210 84.2172 87.4980 89.0046 89.4619 270.7878 687.5587 688.9486 690.8567 693.8617 695.3579 696.9424 698.8569 890.2766 891.2628 898.8043 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912512 0.498765 0.500905 0.471305 -0.903546 0.459452 -0.810835 0.521315 0.468916 0.493211 -0.899033 0.472785 -0.849051 0.485774 0.486643 -0.905298 0.468200 0.473703 -0.887140 0.472247 0.470081 0.681329 -0.413772 -0.430939 -0.412507 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9125 0.5012 0.4991 0.5287 8.9035 0.5405 8.8108 0.4787 0.5311 0.5068 8.8990 0.5272 8.8491 0.5142 0.5134 8.9053 0.5318 0.5263 8.8871 0.5278 0.5299 4.3187 9.4138 9.4309 9.4125 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9125 0.4988 0.5009 0.4713 -0.9035 0.4595 -0.8108 0.5213 0.4689 0.4932 -0.8990 0.4728 -0.8491 0.4858 0.4866 -0.9053 0.4682 0.4737 -0.8871 0.4722 0.4701 0.6813 -0.4138 -0.4309 -0.4125 1.6709 0.7800 0.7767 0.7662 1.6513 0.7842 1.8290 0.7504 0.7985 0.7697 1.6726 0.8006 1.7554 0.7485 0.7480 1.6617 0.7704 0.8024 1.6700 0.7621 0.7905 3.6914 0.9786 0.9742 0.9798 1.6709 0.7800 0.7767 0.7662 1.6513 0.7842 1.8290 0.7504 0.7985 0.7697 1.6726 0.8006 1.7554 0.7485 0.7480 1.6617 0.7704 0.8024 1.6700 0.7621 0.7905 3.6914 0.9786 0.9742 0.9798 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5495 0.5410 0.5072 0.2313 0.2338 0.7586 0.7574 0.6871 0.1703 0.2374 0.6335 0.9030 0.1110 0.1265 0.6442 0.1555 0.7470 0.7466 0.7582 0.6319 0.7632 0.7107 0.9463 0.8366 0.9388 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 12 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010242051 -857.949488313946 11.41861 -10.91854 0.50007 12.88137 -11.84369 1.03767 -6.08339 4.55227 -1.53113 1.91603 4.87017 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6861,1.6784,1.0882;1.2728,1.0982,1.6968;1.1918,1.7774,.1947;1.5154,-.426,2.9901;.2444,.6104,-2.8184;.2787,-.2813,-2.4564;-1.3254,.3078,.5492;-.1647,1.1079,.8783;-.6398,.93,-2.5594;-1.7093,.6852,-.2705;2.1339,.1049,2.4757;2.3887,-.4745,1.7177;-2.2647,1.3517,-1.8156;-3.0158,.8575,-2.1608;-2.5621,2.2668,-1.7697;1.9135,1.8513,-1.1193;2.6621,1.2483,-1.0451;1.3113,1.4217,-1.7785;2.6076,-1.2803,.2119;2.8966,-2.1833,.3697;1.694,-1.3671,-.0917;-1.2205,-1.1392,.5018;-2.4539,-1.7123,.1669;-.2655,-1.5785,-.4659;-.7998,-1.6005,1.7527; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.7737074503 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 1.908e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6861,1.6784,1.0882;1.2728,1.0982,1.6968;1.1918,1.7774,.1947;1.5154,-.426,2.9901;.2444,.6104,-2.8184;.2787,-.2813,-2.4564;-1.3254,.3078,.5492;-.1647,1.1079,.8783;-.6398,.93,-2.5594;-1.7093,.6852,-.2705;2.1339,.1049,2.4757;2.3887,-.4745,1.7177;-2.2647,1.3517,-1.8156;-3.0158,.8575,-2.1608;-2.5621,2.2668,-1.7697;1.9135,1.8513,-1.1193;2.6621,1.2483,-1.0451;1.3113,1.4217,-1.7785;2.6076,-1.2803,.2119;2.8966,-2.1833,.3697;1.694,-1.3671,-.0917;-1.2205,-1.1392,.5018;-2.4539,-1.7123,.1669;-.2655,-1.5785,-.4659;-.7998,-1.6005,1.7527; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1770 GEPOL Volume 1157.1023 GEPOL Surface-area 856.3720 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02345500 810.77370745 -1668.79716245 -2805.16635709 1136.36919464 -0.08152853 -1710.72463672 852.70118171 2.00624166 51.000008342576 51.000008342576 102.000016685152 -54.241116591998 -4.635590094553 -58.876706686551 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4558 -681.2465 -681.1917 -531.3159 -530.9265 -530.5227 -530.5205 -530.4936 -530.3076 -529.9402 -191.6859 -35.2515 -33.9585 -33.9240 -31.8173 -30.8894 -30.6562 -30.5283 -30.2121 -30.0409 -29.6475 -17.1905 -17.0163 -16.8777 -16.4958 -16.3289 -16.1869 -16.1526 -16.0445 -15.6334 -14.8993 -14.7393 -13.6187 -13.4041 -12.9704 -12.7426 -12.6604 -12.5644 -12.4072 -12.2527 -12.0372 -11.7182 -11.6251 -11.2167 -10.9620 -10.6206 -10.4459 -10.3783 -10.3007 -10.1582 -9.8862 2.7071 3.4752 4.4068 4.9991 5.0926 6.0662 6.2287 6.7832 7.0541 7.7142 7.8621 8.2544 8.4657 8.6256 9.1726 10.1181 10.1633 10.7653 12.8403 13.0838 14.0485 15.1621 20.7085 21.4921 22.4944 23.1871 23.5181 23.7840 24.3209 24.5016 24.9147 25.2273 25.4775 26.2190 26.4850 26.7679 26.8531 27.3125 27.7614 28.2008 28.4528 28.7642 29.4875 29.7973 30.2344 30.5466 30.7967 31.1972 31.6045 31.6944 31.9181 32.2640 32.4261 32.6106 32.8849 33.0054 33.5732 34.0076 34.3343 34.4397 34.9118 35.3293 35.5419 36.4823 36.6793 37.0535 37.2315 37.5735 37.9385 38.3306 39.2468 41.0810 41.6660 42.1724 45.0075 46.5488 46.7570 46.9305 47.0772 47.2763 47.8759 47.9186 47.9242 48.0046 48.0477 48.1361 48.3049 48.4248 48.4936 48.5254 48.5812 48.8548 48.9457 49.1757 49.2979 49.3778 49.6310 50.3722 51.0041 51.4227 52.1751 52.5078 53.1619 53.2650 54.0200 55.0231 55.6867 56.9375 62.8955 65.0039 66.4534 66.8856 67.1497 67.2770 68.5643 68.8435 69.2535 70.8284 72.5629 73.1670 73.3494 73.7617 74.4759 75.1587 75.3641 78.5093 80.0705 84.2099 87.5063 89.0080 89.4631 270.7816 687.5500 689.0083 690.8827 693.8663 695.3719 696.9037 698.8783 890.2684 891.2712 898.8147 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912837 0.498469 0.501113 0.471172 -0.903919 0.459526 -0.810389 0.521725 0.468894 0.492960 -0.899146 0.472683 -0.849143 0.485589 0.486408 -0.905533 0.468597 0.473993 -0.887968 0.471784 0.470246 0.682069 -0.413005 -0.430916 -0.412371 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9128 0.5015 0.4989 0.5288 8.9039 0.5405 8.8104 0.4783 0.5311 0.5070 8.8991 0.5273 8.8491 0.5144 0.5136 8.9055 0.5314 0.5260 8.8880 0.5282 0.5298 4.3179 9.4130 9.4309 9.4124 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9128 0.4985 0.5011 0.4712 -0.9039 0.4595 -0.8104 0.5217 0.4689 0.4930 -0.8991 0.4727 -0.8491 0.4856 0.4864 -0.9055 0.4686 0.4740 -0.8880 0.4718 0.4702 0.6821 -0.4130 -0.4309 -0.4124 1.6707 0.7805 0.7764 0.7664 1.6510 0.7845 1.8294 0.7498 0.7986 0.7701 1.6723 0.8008 1.7548 0.7487 0.7482 1.6613 0.7699 0.8021 1.6689 0.7624 0.7909 3.6902 0.9797 0.9747 0.9800 1.6707 0.7805 0.7764 0.7664 1.6510 0.7845 1.8294 0.7498 0.7986 0.7701 1.6723 0.8008 1.7548 0.7487 0.7482 1.6613 0.7699 0.8021 1.6689 0.7624 0.7909 3.6902 0.9797 0.9747 0.9800 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5504 0.5405 0.5067 0.2308 0.2340 0.7588 0.7568 0.6868 0.1706 0.2372 0.6347 0.9022 0.1112 0.1254 0.6444 0.1554 0.7472 0.7469 0.7583 0.6312 0.7636 0.7093 0.9475 0.8343 0.9389 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 12 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010251577 -857.949525896757 11.36990 -10.88103 0.48887 12.93848 -11.86980 1.06868 -6.06111 4.52834 -1.53277 1.93144 4.90933 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.686,1.6789,1.0887;1.2742,1.1016,1.6975;1.1944,1.7796,.1962;1.5255,-.4219,2.9925;.2406,.6025,-2.8045;.2726,-.2875,-2.4382;-1.3172,.3015,.5406;-.1617,1.1039,.875;-.6439,.9251,-2.5496;-1.7076,.6789,-.2754;2.1415,.108,2.4742;2.3908,-.4721,1.715;-2.2723,1.3565,-1.821;-3.0296,.8761,-2.173;-2.5539,2.277,-1.7779;1.9088,1.8582,-1.1176;2.6694,1.2695,-1.0505;1.3062,1.4209,-1.7718;2.5971,-1.2864,.2104;2.8762,-2.1899,.3836;1.6819,-1.3693,-.0905;-1.2122,-1.1457,.4969;-2.4448,-1.72,.1637;-.2569,-1.5874,-.4702;-.79,-1.6035,1.7483; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.0973346313 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 1.899e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.686,1.6789,1.0887;1.2742,1.1016,1.6975;1.1944,1.7796,.1962;1.5255,-.4219,2.9925;.2406,.6025,-2.8045;.2726,-.2875,-2.4382;-1.3172,.3015,.5406;-.1617,1.1039,.875;-.6439,.9251,-2.5496;-1.7076,.6789,-.2754;2.1415,.108,2.4742;2.3908,-.4721,1.715;-2.2723,1.3565,-1.821;-3.0296,.8761,-2.173;-2.5539,2.277,-1.7779;1.9088,1.8582,-1.1176;2.6694,1.2695,-1.0505;1.3062,1.4209,-1.7718;2.5971,-1.2864,.2104;2.8762,-2.1899,.3836;1.6819,-1.3693,-.0905;-1.2122,-1.1457,.4969;-2.4448,-1.72,.1637;-.2569,-1.5874,-.4702;-.79,-1.6035,1.7483; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1771 GEPOL Volume 1156.2946 GEPOL Surface-area 855.5630 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02363353 811.09733463 -1669.12096816 -2805.81793277 1136.69696461 -0.08121601 -1710.72442852 852.70079499 2.00624233 51.000011365743 51.000011365743 102.000022731487 -54.241057389374 -4.635672633158 -58.876730022532 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4700 -681.2528 -681.2021 -531.3124 -530.9227 -530.5185 -530.5137 -530.4962 -530.3057 -529.9523 -191.6975 -35.2636 -33.9686 -33.9371 -31.8140 -30.8790 -30.6491 -30.5251 -30.2051 -30.0387 -29.6592 -17.1979 -17.0119 -16.8862 -16.4847 -16.3185 -16.1911 -16.1652 -16.0436 -15.6354 -14.9107 -14.7491 -13.6225 -13.4070 -12.9721 -12.7422 -12.6593 -12.5691 -12.4076 -12.2496 -12.0400 -11.7232 -11.6312 -11.2255 -10.9622 -10.6234 -10.4433 -10.3774 -10.2925 -10.1595 -9.8961 2.7165 3.4787 4.4121 4.9888 5.0994 6.0711 6.2245 6.8005 7.0545 7.7093 7.8657 8.2555 8.4645 8.6220 9.1804 10.1179 10.1707 10.7841 12.8439 13.0713 14.0581 15.1623 20.7112 21.4798 22.4803 23.1873 23.5141 23.7930 24.2952 24.5115 24.9042 25.2182 25.4824 26.2261 26.4828 26.7816 26.8460 27.3167 27.7593 28.2131 28.4653 28.7698 29.4782 29.7486 30.2307 30.5691 30.7918 31.2074 31.6038 31.7362 31.9436 32.2659 32.4203 32.6054 32.8822 33.0036 33.5627 33.9940 34.3359 34.3943 34.9005 35.3234 35.5269 36.4678 36.6586 37.0424 37.2343 37.5839 37.9436 38.3386 39.2971 41.0914 41.6997 42.1757 44.9958 46.5432 46.7653 46.9343 47.0873 47.2765 47.8845 47.9261 47.9341 48.0107 48.0540 48.1353 48.3074 48.4252 48.4958 48.5251 48.5836 48.8514 48.9449 49.1876 49.2879 49.3642 49.6211 50.3744 51.0115 51.4252 52.1671 52.5464 53.1741 53.2728 54.0321 55.0288 55.7303 56.9416 62.8860 65.0042 66.4400 66.9477 67.1850 67.3085 68.5728 68.8536 69.1915 70.8233 72.5348 73.1920 73.3630 73.7532 74.5092 75.1721 75.3420 78.5150 80.1118 84.2070 87.5144 89.0008 89.4651 270.7764 687.5359 689.0701 690.8989 693.8803 695.4048 696.8694 698.8854 890.2531 891.2737 898.8155 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.913046 0.498249 0.501280 0.471024 -0.904400 0.459618 -0.809887 0.521899 0.468879 0.492731 -0.899343 0.472445 -0.849389 0.485461 0.486164 -0.905752 0.469187 0.474309 -0.889321 0.471398 0.470685 0.683067 -0.412135 -0.431013 -0.412110 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9130 0.5018 0.4987 0.5290 8.9044 0.5404 8.8099 0.4781 0.5311 0.5073 8.8993 0.5276 8.8494 0.5145 0.5138 8.9058 0.5308 0.5257 8.8893 0.5286 0.5293 4.3169 9.4121 9.4310 9.4121 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9130 0.4982 0.5013 0.4710 -0.9044 0.4596 -0.8099 0.5219 0.4689 0.4927 -0.8993 0.4724 -0.8494 0.4855 0.4862 -0.9058 0.4692 0.4743 -0.8893 0.4714 0.4707 0.6831 -0.4121 -0.4310 -0.4121 1.6706 0.7808 0.7760 0.7664 1.6506 0.7849 1.8298 0.7493 0.7987 0.7704 1.6719 0.8011 1.7540 0.7488 0.7484 1.6609 0.7691 0.8019 1.6671 0.7627 0.7912 3.6886 0.9809 0.9753 0.9803 1.6706 0.7808 0.7760 0.7664 1.6506 0.7849 1.8298 0.7493 0.7987 0.7704 1.6719 0.8011 1.7540 0.7488 0.7484 1.6609 0.7691 0.8019 1.6671 0.7627 0.7912 3.6886 0.9809 0.9753 0.9803 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5515 0.5395 0.5064 0.2300 0.2345 0.7590 0.7558 0.6865 0.1710 0.2370 0.6360 0.9016 0.1115 0.1242 0.6446 0.1555 0.7475 0.7471 0.7584 0.6303 0.7640 0.7072 0.9488 0.8310 0.9393 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 12 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010261657 -857.949552313241 11.29388 -10.82798 0.46590 13.01537 -11.90651 1.10886 -6.01585 4.49893 -1.51692 1.93589 4.92064 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6854,1.6805,1.0885;1.2739,1.1042,1.697;1.1955,1.7848,.196;1.5353,-.4163,2.9961;.2371,.5953,-2.7933;.2669,-.2923,-2.4205;-1.31,.2953,.5338;-.1604,1.1037,.8709;-.6478,.9209,-2.5435;-1.7061,.6728,-.2787;2.1484,.1112,2.4715;2.3899,-.4715,1.7118;-2.2771,1.3614,-1.8239;-3.0391,.8923,-2.1815;-2.545,2.2862,-1.783;1.9036,1.8678,-1.1184;2.671,1.2885,-1.0513;1.3032,1.4216,-1.7693;2.5891,-1.2952,.2111;2.861,-2.1995,.3976;1.673,-1.3757,-.0889;-1.205,-1.152,.4921;-2.4372,-1.7271,.1608;-.2501,-1.5951,-.4757;-.7803,-1.6075,1.7432; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.2585815938 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 1.897e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6854,1.6805,1.0885;1.2739,1.1042,1.697;1.1955,1.7848,.196;1.5353,-.4163,2.9961;.2371,.5953,-2.7933;.2669,-.2923,-2.4205;-1.31,.2953,.5338;-.1604,1.1037,.8709;-.6478,.9209,-2.5435;-1.7061,.6728,-.2787;2.1484,.1112,2.4715;2.3899,-.4715,1.7118;-2.2771,1.3614,-1.8239;-3.0391,.8923,-2.1815;-2.545,2.2862,-1.783;1.9036,1.8678,-1.1184;2.671,1.2885,-1.0513;1.3032,1.4216,-1.7693;2.5891,-1.2952,.2111;2.861,-2.1995,.3976;1.673,-1.3757,-.0889;-1.205,-1.152,.4921;-2.4372,-1.7271,.1608;-.2501,-1.5951,-.4757;-.7803,-1.6075,1.7432; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1767 GEPOL Volume 1155.6901 GEPOL Surface-area 854.9294 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02376613 811.25858159 -1669.28234773 -2806.14264953 1136.86030180 -0.08101892 -1710.72069687 852.69693074 2.00624704 51.000004167737 51.000004167737 102.000008335473 -54.240499226178 -4.635681199946 -58.876180426124 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4838 -681.2582 -681.2106 -531.3118 -530.9178 -530.5153 -530.5111 -530.5010 -530.3043 -529.9618 -191.7072 -35.2734 -33.9775 -33.9476 -31.8088 -30.8704 -30.6408 -30.5232 -30.1958 -30.0378 -29.6684 -17.2051 -17.0062 -16.8907 -16.4772 -16.3077 -16.1920 -16.1700 -16.0406 -15.6364 -14.9195 -14.7569 -13.6250 -13.4080 -12.9734 -12.7449 -12.6578 -12.5738 -12.4091 -12.2463 -12.0431 -11.7274 -11.6362 -11.2332 -10.9626 -10.6249 -10.4418 -10.3771 -10.2873 -10.1603 -9.9033 2.7224 3.4804 4.4168 4.9765 5.1043 6.0752 6.2199 6.8100 7.0536 7.7045 7.8650 8.2593 8.4652 8.6193 9.1835 10.1135 10.1653 10.7901 12.8478 13.0619 14.0641 15.1602 20.7158 21.4795 22.4776 23.1853 23.5098 23.7974 24.2722 24.5184 24.8976 25.2142 25.4905 26.2309 26.4795 26.7895 26.8386 27.3184 27.7553 28.2192 28.4753 28.7672 29.4716 29.7121 30.2321 30.5830 30.7852 31.2107 31.6005 31.7618 31.9596 32.2737 32.4162 32.5987 32.8783 33.0055 33.5514 33.9706 34.3218 34.3814 34.8930 35.3186 35.5126 36.4590 36.6325 37.0356 37.2330 37.5912 37.9415 38.3389 39.3562 41.1028 41.7289 42.1807 44.9858 46.5375 46.7627 46.9391 47.0985 47.2827 47.8898 47.9311 47.9442 48.0139 48.0598 48.1351 48.3101 48.4265 48.4987 48.5238 48.5885 48.8506 48.9401 49.1898 49.2789 49.3561 49.6158 50.3673 51.0140 51.4229 52.1602 52.5692 53.1736 53.2694 54.0381 55.0257 55.7690 56.9429 62.8780 65.0064 66.4259 66.9725 67.2209 67.3258 68.5917 68.8638 69.1465 70.8078 72.5124 73.2006 73.3573 73.7390 74.5303 75.1667 75.3257 78.4902 80.1311 84.2078 87.5168 88.9875 89.4692 270.7729 687.5276 689.1086 690.9097 693.8979 695.4310 696.8464 698.8746 890.2376 891.2713 898.8101 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.913074 0.498106 0.501378 0.470883 -0.904848 0.459642 -0.809473 0.521890 0.468822 0.492540 -0.899596 0.472241 -0.849543 0.485343 0.485963 -0.905669 0.469593 0.474475 -0.890308 0.471136 0.471117 0.683931 -0.411526 -0.431225 -0.411795 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9131 0.5019 0.4986 0.5291 8.9048 0.5404 8.8095 0.4781 0.5312 0.5075 8.8996 0.5278 8.8495 0.5147 0.5140 8.9057 0.5304 0.5255 8.8903 0.5289 0.5289 4.3161 9.4115 9.4312 9.4118 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9131 0.4981 0.5014 0.4709 -0.9048 0.4596 -0.8095 0.5219 0.4688 0.4925 -0.8996 0.4722 -0.8495 0.4853 0.4860 -0.9057 0.4696 0.4745 -0.8903 0.4711 0.4711 0.6839 -0.4115 -0.4312 -0.4118 1.6706 0.7811 0.7756 0.7664 1.6502 0.7855 1.8301 0.7492 0.7988 0.7707 1.6714 0.8014 1.7533 0.7490 0.7485 1.6611 0.7684 0.8017 1.6658 0.7630 0.7913 3.6871 0.9818 0.9756 0.9806 1.6706 0.7811 0.7756 0.7664 1.6502 0.7855 1.8301 0.7492 0.7988 0.7707 1.6714 0.8014 1.7533 0.7490 0.7485 1.6611 0.7684 0.8017 1.6658 0.7630 0.7913 3.6871 0.9818 0.9756 0.9806 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5523 0.5386 0.5067 0.2294 0.2352 0.7593 0.7548 0.6863 0.1713 0.2366 0.6369 0.9013 0.1118 0.1233 0.6445 0.1558 0.7477 0.7473 0.7585 0.6297 0.7643 0.7055 0.9497 0.8280 0.9398 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 12 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010266298 -857.949563245855 11.22469 -10.78115 0.44354 13.08577 -11.94205 1.14372 -5.96568 4.46987 -1.49581 1.93450 4.91710 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6854,1.6805,1.0885;1.2739,1.1042,1.697;1.1955,1.7848,.196;1.5353,-.4163,2.9961;.2371,.5953,-2.7933;.2669,-.2923,-2.4205;-1.31,.2953,.5338;-.1604,1.1037,.8709;-.6478,.9209,-2.5435;-1.7061,.6728,-.2787;2.1484,.1112,2.4715;2.3899,-.4715,1.7118;-2.2771,1.3614,-1.8239;-3.0391,.8923,-2.1815;-2.545,2.2862,-1.783;1.9036,1.8678,-1.1184;2.671,1.2885,-1.0513;1.3032,1.4216,-1.7693;2.5891,-1.2952,.2111;2.861,-2.1995,.3976;1.673,-1.3757,-.0889;-1.205,-1.152,.4921;-2.4372,-1.7271,.1608;-.2501,-1.5951,-.4757;-.7803,-1.6075,1.7432; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.2585815938 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 1.897e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6854,1.6805,1.0885;1.2739,1.1042,1.697;1.1955,1.7848,.196;1.5353,-.4163,2.9961;.2371,.5953,-2.7933;.2669,-.2923,-2.4205;-1.31,.2953,.5338;-.1604,1.1037,.8709;-.6478,.9209,-2.5435;-1.7061,.6728,-.2787;2.1484,.1112,2.4715;2.3899,-.4715,1.7118;-2.2771,1.3614,-1.8239;-3.0391,.8923,-2.1815;-2.545,2.2862,-1.783;1.9036,1.8678,-1.1184;2.671,1.2885,-1.0513;1.3032,1.4216,-1.7693;2.5891,-1.2952,.2111;2.861,-2.1995,.3976;1.673,-1.3757,-.0889;-1.205,-1.152,.4921;-2.4372,-1.7271,.1608;-.2501,-1.5951,-.4757;-.7803,-1.6075,1.7432; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1767 GEPOL Volume 1155.6901 GEPOL Surface-area 854.9294 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -858.02376220 811.25858159 -1669.28234380 -2806.14217474 1136.85983094 -0.08101785 -1710.72045289 852.69669069 2.00624732 51.000004170893 51.000004170893 102.000008341787 -54.240490201391 -4.635679859482 -58.876170060873 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4958 -681.2568 -681.2102 -531.3052 -530.9123 -530.5101 -530.5048 -530.4998 -530.3078 -529.9692 -191.7061 -35.2747 -33.9797 -33.9480 -31.8067 -30.8687 -30.6391 -30.5229 -30.1941 -30.0382 -29.6705 -17.2053 -17.0049 -16.8905 -16.4755 -16.3067 -16.1913 -16.1695 -16.0409 -15.6374 -14.9209 -14.7574 -13.6250 -13.4076 -12.9729 -12.7449 -12.6580 -12.5738 -12.4088 -12.2456 -12.0435 -11.7285 -11.6366 -11.2343 -10.9637 -10.6240 -10.4404 -10.3760 -10.2851 -10.1611 -9.9054 2.7225 3.4808 4.4170 4.9768 5.1044 6.0758 6.2201 6.8100 7.0537 7.7043 7.8649 8.2591 8.4657 8.6193 9.1837 10.1143 10.1658 10.7894 12.8476 13.0614 14.0642 15.1600 20.7162 21.4799 22.4779 23.1863 23.5104 23.7979 24.2725 24.5184 24.8980 25.2141 25.4903 26.2309 26.4797 26.7904 26.8393 27.3185 27.7554 28.2191 28.4753 28.7678 29.4719 29.7131 30.2322 30.5832 30.7851 31.2111 31.6012 31.7623 31.9600 32.2741 32.4161 32.5983 32.8787 33.0054 33.5516 33.9712 34.3222 34.3817 34.8933 35.3178 35.5126 36.4584 36.6327 37.0352 37.2334 37.5907 37.9418 38.3390 39.3550 41.1020 41.7279 42.1803 44.9850 46.5369 46.7632 46.9404 47.0992 47.2828 47.8905 47.9322 47.9454 48.0148 48.0610 48.1357 48.3111 48.4270 48.4986 48.5235 48.5879 48.8514 48.9410 49.1897 49.2779 49.3552 49.6172 50.3675 51.0144 51.4224 52.1597 52.5698 53.1738 53.2695 54.0389 55.0257 55.7692 56.9420 62.8770 65.0076 66.4256 66.9731 67.2210 67.3255 68.5929 68.8638 69.1462 70.8076 72.5136 73.2019 73.3581 73.7385 74.5314 75.1670 75.3251 78.4915 80.1315 84.2068 87.5160 88.9878 89.4683 270.7737 687.5297 689.1132 690.9114 693.9000 695.4321 696.8436 698.8775 890.2311 891.2720 898.8072 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912984 0.498073 0.501352 0.470854 -0.904899 0.459662 -0.809594 0.521879 0.468836 0.492568 -0.899538 0.472206 -0.849462 0.485304 0.485939 -0.905659 0.469600 0.474469 -0.890226 0.471084 0.471104 0.684064 -0.411519 -0.431336 -0.411780 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9130 0.5019 0.4986 0.5291 8.9049 0.5403 8.8096 0.4781 0.5312 0.5074 8.8995 0.5278 8.8495 0.5147 0.5141 8.9057 0.5304 0.5255 8.8902 0.5289 0.5289 4.3159 9.4115 9.4313 9.4118 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9130 0.4981 0.5014 0.4709 -0.9049 0.4597 -0.8096 0.5219 0.4688 0.4926 -0.8995 0.4722 -0.8495 0.4853 0.4859 -0.9057 0.4696 0.4745 -0.8902 0.4711 0.4711 0.6841 -0.4115 -0.4313 -0.4118 1.6707 0.7811 0.7757 0.7665 1.6502 0.7855 1.8299 0.7492 0.7988 0.7707 1.6714 0.8014 1.7534 0.7490 0.7486 1.6611 0.7684 0.8017 1.6659 0.7630 0.7913 3.6870 0.9818 0.9755 0.9807 1.6707 0.7811 0.7757 0.7665 1.6502 0.7855 1.8299 0.7492 0.7988 0.7707 1.6714 0.8014 1.7534 0.7490 0.7486 1.6611 0.7684 0.8017 1.6659 0.7630 0.7913 3.6870 0.9818 0.9755 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5523 0.5386 0.5067 0.2294 0.2352 0.7593 0.7548 0.6862 0.1713 0.2366 0.6369 0.9013 0.1118 0.1233 0.6446 0.1558 0.7477 0.7474 0.7585 0.6297 0.7644 0.7055 0.9497 0.8278 0.9399 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 12 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010266298 -857.949559314634 11.22469 -10.78118 0.44351 13.08577 -11.94200 1.14377 -5.96568 4.46993 -1.49575 1.93447 4.91703