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:.4186,1.6682,1.345;1.0401,.8667,1.5676;.7456,2.0809,.4501;2.0462,-.4228,2.7641;2.9861,.6712,-1.4541;3.2635,.4105,-.5688;-1.9654,.8828,.9174;-.5328,1.3261,1.1988;2.3662,-.035,-1.7274;-2.4248,.7433,1.7527;1.9857,-.2329,1.8203;1.6239,-1.058,1.4003;1.0737,-1.2533,-1.964;.2239,-.8025,-1.8679;1.0027,-1.7658,-2.7759;1.2531,2.6048,-.8308;1.7581,3.4044,-.646;1.9238,1.9308,-1.1154;.9842,-2.3661,.5934;1.1134,-2.1093,-.3399;.0395,-2.2183,.7297;-2.1926,-.1895,-.0367;-1.4485,.1188,-1.1944;-1.7639,-1.4414,.4668;-3.5452,-.3053,-.3704; 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 801.2939299159 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.041e-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 0.014 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4186,1.6682,1.345;1.0401,.8667,1.5676;.7456,2.0809,.4501;2.0462,-.4228,2.7641;2.9861,.6712,-1.4541;3.2635,.4105,-.5688;-1.9654,.8828,.9174;-.5328,1.3261,1.1988;2.3662,-.035,-1.7274;-2.4248,.7433,1.7527;1.9857,-.2329,1.8203;1.6239,-1.058,1.4003;1.0737,-1.2533,-1.964;.2239,-.8025,-1.8679;1.0027,-1.7658,-2.7759;1.2531,2.6048,-.8308;1.7581,3.4044,-.646;1.9238,1.9308,-1.1154;.9842,-2.3661,.5934;1.1134,-2.1093,-.3399;.0395,-2.2183,.7297;-2.1926,-.1895,-.0367;-1.4485,.1188,-1.1944;-1.7639,-1.4414,.4668;-3.5452,-.3053,-.3704; 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 1743 GEPOL Volume 1146.9540 GEPOL Surface-area 839.9505 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02633877 801.29392992 -1659.32026869 -2786.26526370 1126.94499501 -0.07706561 -1710.72447480 852.69813603 2.00624864 50.999988498590 50.999988498590 101.999976997181 -54.241485509670 -4.636830800826 -58.878316310496 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 -681.5492 -681.4930 -681.2757 -531.3306 -530.7991 -530.5317 -530.5291 -530.2882 -530.2365 -530.1966 -191.8468 -35.3978 -34.1647 -34.0195 -31.8077 -30.8118 -30.6213 -30.4319 -30.0675 -29.9865 -29.8705 -17.3273 -17.1725 -17.0160 -16.4983 -16.2894 -16.2648 -16.0606 -16.0108 -15.6656 -15.0185 -14.9238 -13.6457 -13.3101 -13.0303 -12.8769 -12.7405 -12.5405 -12.3076 -12.1907 -11.9581 -11.8511 -11.6957 -11.3306 -11.0616 -10.5803 -10.5233 -10.3985 -10.1622 -10.1298 -10.0487 2.8000 4.1537 4.3982 4.4834 5.2574 5.6136 6.1951 6.7013 7.3245 7.7100 7.9514 8.4374 8.7479 9.0756 9.2590 9.9385 10.4327 10.5223 12.5271 13.0230 13.8879 14.9869 21.6339 21.8392 22.3020 22.8441 23.0090 23.4388 24.0852 24.5878 24.8198 25.1287 25.2395 25.7008 26.5086 26.7187 26.8686 27.4389 27.8152 27.9992 28.5265 28.6869 29.1888 30.0360 30.4586 30.6072 31.1395 31.5439 31.7151 31.9669 32.0295 32.1936 32.4841 32.8854 33.0791 33.3219 33.5446 33.7855 34.1887 34.2099 35.0595 35.2465 35.4924 35.7434 35.7952 36.5870 36.6396 37.5323 37.7785 39.4375 40.2122 40.6684 42.0747 42.6751 45.0479 46.1980 46.6097 46.9523 47.0430 47.3570 47.7758 47.9111 47.9369 48.0231 48.1433 48.2709 48.3460 48.4450 48.5386 48.6007 48.6738 49.0378 49.1054 49.2083 49.2746 49.3740 49.7229 50.1125 51.1301 51.4669 51.7892 52.1947 53.0934 53.3718 53.7803 53.9936 54.3818 56.3219 62.5846 65.7046 66.3233 67.1679 67.4908 67.8159 68.4570 69.1492 69.6012 70.7524 72.8580 73.0709 73.8013 74.2721 74.3873 75.1549 75.7245 78.6797 79.5973 83.6055 87.2127 88.9678 89.1149 270.7369 687.2190 691.2495 691.5096 693.7589 695.3422 696.1017 698.6961 889.9425 890.9448 898.4218 -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 -0.917296 0.506517 0.504068 0.475565 -0.904476 0.459006 -0.767575 0.524803 0.470009 0.483067 -0.907300 0.476857 -0.869184 0.477453 0.482492 -0.904551 0.474733 0.474592 -0.917283 0.463579 0.461701 0.695837 -0.416758 -0.419237 -0.406618 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 8.9173 0.4935 0.4959 0.5244 8.9045 0.5410 8.7676 0.4752 0.5300 0.5169 8.9073 0.5231 8.8692 0.5225 0.5175 8.9046 0.5253 0.5254 8.9173 0.5364 0.5383 4.3042 9.4168 9.4192 9.4066 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 -0.9173 0.5065 0.5041 0.4756 -0.9045 0.4590 -0.7676 0.5248 0.4700 0.4831 -0.9073 0.4769 -0.8692 0.4775 0.4825 -0.9046 0.4747 0.4746 -0.9173 0.4636 0.4617 0.6958 -0.4168 -0.4192 -0.4066 1.6638 0.7695 0.7717 0.7592 1.6494 0.7798 1.8753 0.7499 0.7989 0.7462 1.6623 0.7999 1.7288 0.7801 0.7529 1.6636 0.7597 0.8015 1.6401 0.8043 0.7976 3.6655 0.9824 0.9879 0.9876 1.6638 0.7695 0.7717 0.7592 1.6494 0.7798 1.8753 0.7499 0.7989 0.7462 1.6623 0.7999 1.7288 0.7801 0.7529 1.6636 0.7597 0.8015 1.6401 0.8043 0.7976 3.6655 0.9824 0.9879 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5263 0.5268 0.5389 0.2394 0.2436 0.7580 0.7655 0.6761 0.1757 0.2047 0.7378 0.8954 0.1235 0.6154 0.1828 0.7031 0.7517 0.1179 0.7595 0.6245 0.6882 0.7244 0.8741 0.8779 0.9577 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 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009853039 -857.950023589591 22.83178 -19.62759 3.20419 3.83708 -3.36895 0.46813 2.50287 -1.25972 1.24315 3.46863 8.81657 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:.418,1.6672,1.3449;1.0395,.8669,1.5691;.7499,2.0815,.4529;2.0325,-.4266,2.7673;2.9846,.6716,-1.4575;3.2731,.4094,-.5768;-1.9653,.8828,.9168;-.5315,1.3226,1.1927;2.364,-.0354,-1.7246;-2.4235,.7437,1.7529;1.9862,-.2309,1.8249;1.6382,-1.0559,1.3922;1.074,-1.2533,-1.963;.2242,-.8025,-1.8675;1.0033,-1.7663,-2.7748;1.2532,2.6042,-.83;1.7551,3.4063,-.6466;1.927,1.9322,-1.1123;.9825,-2.3637,.5946;1.1111,-2.1086,-.3389;.0379,-2.2152,.7306;-2.195,-.19,-.0358;-1.4507,.1174,-1.1931;-1.766,-1.4423,.4655;-3.5475,-.3065,-.369; 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 801.2769335854 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.028e-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 0.028 sec Total time needed 0.041 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:.418,1.6672,1.3449;1.0395,.8669,1.5691;.7499,2.0815,.4529;2.0325,-.4266,2.7673;2.9846,.6716,-1.4575;3.2731,.4094,-.5768;-1.9653,.8828,.9168;-.5315,1.3226,1.1927;2.364,-.0354,-1.7246;-2.4235,.7437,1.7529;1.9862,-.2309,1.8249;1.6382,-1.0559,1.3922;1.074,-1.2533,-1.963;.2242,-.8025,-1.8675;1.0033,-1.7663,-2.7748;1.2532,2.6042,-.83;1.7551,3.4063,-.6466;1.927,1.9322,-1.1123;.9825,-2.3637,.5946;1.1111,-2.1086,-.3389;.0379,-2.2152,.7306;-2.195,-.19,-.0358;-1.4507,.1174,-1.1931;-1.766,-1.4423,.4655;-3.5475,-.3065,-.369; 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 1746 GEPOL Volume 1146.8485 GEPOL Surface-area 839.8359 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02635548 801.27693359 -1659.30328906 -2786.23018261 1126.92689355 -0.07715034 -1710.73139829 852.70504281 2.00624051 50.999987773875 50.999987773875 101.999975547751 -54.242461498394 -4.636935383344 -58.879396881738 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 -681.5435 -681.4912 -681.2757 -531.3255 -530.8014 -530.5310 -530.5286 -530.2808 -530.2322 -530.1998 -191.8411 -35.3995 -34.1622 -34.0194 -31.8119 -30.8141 -30.6214 -30.4319 -30.0703 -29.9891 -29.8734 -17.3279 -17.1749 -17.0186 -16.5001 -16.2932 -16.2645 -16.0608 -16.0141 -15.6657 -15.0179 -14.9227 -13.6465 -13.3117 -13.0336 -12.8776 -12.7403 -12.5372 -12.3028 -12.1934 -11.9552 -11.8482 -11.6958 -11.3282 -11.0671 -10.5798 -10.5247 -10.3996 -10.1626 -10.1250 -10.0529 2.8024 4.1558 4.3972 4.4862 5.2561 5.6170 6.1937 6.7070 7.3282 7.7079 7.9640 8.4403 8.7449 9.0740 9.2672 9.9443 10.4385 10.5527 12.5255 13.0348 13.8971 15.0005 21.6183 21.8456 22.2990 22.8556 23.0041 23.4381 24.0773 24.5883 24.8087 25.1397 25.2439 25.7070 26.5056 26.7224 26.8721 27.4446 27.8161 27.9962 28.5278 28.6972 29.1944 30.0373 30.4583 30.6150 31.1338 31.5417 31.7096 31.9699 32.0273 32.1914 32.4895 32.8777 33.0601 33.3146 33.5465 33.8045 34.1900 34.2132 35.0614 35.2451 35.4856 35.7160 35.7790 36.5830 36.6727 37.5520 37.7870 39.4237 40.2184 40.6638 42.1138 42.6738 45.0285 46.2437 46.6219 46.9519 47.0245 47.3651 47.7756 47.9097 47.9365 48.0145 48.1398 48.2668 48.3557 48.4398 48.5344 48.5983 48.6813 49.0475 49.1161 49.2139 49.2780 49.3787 49.7265 50.1088 51.1282 51.4601 51.7880 52.1948 53.0883 53.3839 53.7868 54.0141 54.3915 56.3281 62.6124 65.6894 66.3214 67.1871 67.5110 67.8707 68.4557 69.1686 69.5898 70.7716 72.8520 73.0779 73.8008 74.3039 74.4469 75.1597 75.7025 78.7170 79.6189 83.6141 87.2104 88.9797 89.1526 270.7529 687.2264 691.2539 691.5313 693.7663 695.3606 696.0843 698.7152 889.9606 890.9548 898.4349 -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 -0.917330 0.506354 0.503936 0.475449 -0.904508 0.459290 -0.767433 0.525187 0.470089 0.483107 -0.907393 0.476800 -0.869096 0.477468 0.482585 -0.904697 0.474715 0.474717 -0.917411 0.463613 0.461585 0.695275 -0.416659 -0.419035 -0.406607 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 8.9173 0.4936 0.4961 0.5246 8.9045 0.5407 8.7674 0.4748 0.5299 0.5169 8.9074 0.5232 8.8691 0.5225 0.5174 8.9047 0.5253 0.5253 8.9174 0.5364 0.5384 4.3047 9.4167 9.4190 9.4066 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 -0.9173 0.5064 0.5039 0.4754 -0.9045 0.4593 -0.7674 0.5252 0.4701 0.4831 -0.9074 0.4768 -0.8691 0.4775 0.4826 -0.9047 0.4747 0.4747 -0.9174 0.4636 0.4616 0.6953 -0.4167 -0.4190 -0.4066 1.6635 0.7697 0.7720 0.7593 1.6493 0.7792 1.8755 0.7494 0.7989 0.7462 1.6621 0.8001 1.7290 0.7801 0.7529 1.6635 0.7597 0.8013 1.6400 0.8043 0.7978 3.6662 0.9823 0.9881 0.9876 1.6635 0.7697 0.7720 0.7593 1.6493 0.7792 1.8755 0.7494 0.7989 0.7462 1.6621 0.8001 1.7290 0.7801 0.7529 1.6635 0.7597 0.8013 1.6400 0.8043 0.7978 3.6662 0.9823 0.9881 0.9876 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5267 0.5268 0.5384 0.2394 0.2439 0.7581 0.7658 0.6758 0.1757 0.2046 0.7378 0.8956 0.1238 0.6159 0.1825 0.7032 0.7516 0.1179 0.7595 0.6243 0.6881 0.7245 0.8743 0.8781 0.9578 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 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009851195 -857.950049946201 22.85992 -19.63962 3.22030 3.84265 -3.37655 0.46611 2.49107 -1.25920 1.23187 3.47923 8.84351 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:.4191,1.6669,1.3438;1.0398,.8669,1.5679;.7488,2.0781,.45;2.0192,-.4261,2.7693;2.9843,.6728,-1.461;3.2846,.4074,-.5854;-1.9638,.8809,.917;-.5315,1.3234,1.1952;2.362,-.0343,-1.7229;-2.4213,.7426,1.7538;1.9867,-.2312,1.8265;1.6318,-1.052,1.3925;1.0747,-1.2522,-1.9623;.2243,-.8024,-1.8673;1.0048,-1.7663,-2.7737;1.2561,2.6053,-.8293;1.7578,3.4073,-.6443;1.9298,1.9332,-1.1126;.984,-2.3628,.593;1.1109,-2.1073,-.3402;.0399,-2.2126,.7307;-2.1964,-.1918,-.0343;-1.453,.1147,-1.1919;-1.768,-1.4446,.4653;-3.5496,-.3077,-.3654; 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 801.2229375112 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.031e-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 0.038 sec Total time needed 0.051 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:.4191,1.6669,1.3438;1.0398,.8669,1.5679;.7488,2.0781,.45;2.0192,-.4261,2.7693;2.9843,.6728,-1.461;3.2846,.4074,-.5854;-1.9638,.8809,.917;-.5315,1.3234,1.1952;2.362,-.0343,-1.7229;-2.4213,.7426,1.7538;1.9867,-.2312,1.8265;1.6318,-1.052,1.3925;1.0747,-1.2522,-1.9623;.2243,-.8024,-1.8673;1.0048,-1.7663,-2.7737;1.2561,2.6053,-.8293;1.7578,3.4073,-.6443;1.9298,1.9332,-1.1126;.984,-2.3628,.593;1.1109,-2.1073,-.3402;.0399,-2.2126,.7307;-2.1964,-.1918,-.0343;-1.453,.1147,-1.1919;-1.768,-1.4446,.4653;-3.5496,-.3077,-.3654; 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 1745 GEPOL Volume 1146.6216 GEPOL Surface-area 839.6764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02636061 801.22293751 -1659.24929812 -2786.11263320 1126.86333507 -0.07729579 -1710.73995944 852.71359883 2.00623042 50.999983307423 50.999983307423 101.999966614846 -54.243441082999 -4.637040821500 -58.880481904499 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 -681.5397 -681.4898 -681.2751 -531.3292 -530.8042 -530.5306 -530.5248 -530.2824 -530.2327 -530.2016 -191.8377 -35.4006 -34.1614 -34.0185 -31.8185 -30.8179 -30.6236 -30.4340 -30.0726 -29.9922 -29.8759 -17.3317 -17.1744 -17.0217 -16.5019 -16.2940 -16.2647 -16.0624 -16.0173 -15.6682 -15.0174 -14.9225 -13.6438 -13.3139 -13.0364 -12.8762 -12.7404 -12.5359 -12.3089 -12.1977 -11.9528 -11.8464 -11.6983 -11.3266 -11.0699 -10.5800 -10.5265 -10.3978 -10.1639 -10.1273 -10.0535 2.8048 4.1581 4.3949 4.4903 5.2511 5.6163 6.1923 6.7082 7.3301 7.7139 7.9730 8.4431 8.7431 9.0842 9.2789 9.9560 10.4423 10.5424 12.5290 13.0476 13.8976 15.0080 21.6093 21.8411 22.2948 22.8466 23.0113 23.4404 24.0870 24.5892 24.8054 25.1505 25.2433 25.7113 26.5109 26.7259 26.8709 27.4406 27.8167 28.0079 28.5341 28.7067 29.1957 30.0500 30.4646 30.6218 31.1308 31.5533 31.7058 31.9646 32.0282 32.2016 32.4904 32.8859 33.0550 33.3197 33.5420 33.8002 34.1922 34.2071 35.0620 35.2378 35.4720 35.6821 35.7769 36.5864 36.6612 37.5533 37.7883 39.4388 40.2196 40.6833 42.1246 42.6795 45.0247 46.2700 46.6177 46.9483 47.0306 47.3700 47.7744 47.9087 47.9339 48.0088 48.1382 48.2616 48.3483 48.4402 48.5352 48.5960 48.6754 49.0529 49.1234 49.2163 49.2813 49.3862 49.7173 50.1102 51.1166 51.4623 51.7896 52.2047 53.0879 53.3800 53.7875 54.0011 54.3996 56.3318 62.6342 65.6891 66.3205 67.2036 67.5243 67.9095 68.4709 69.1760 69.5909 70.7691 72.8487 73.0801 73.8287 74.3301 74.4377 75.1923 75.7387 78.7234 79.6338 83.6265 87.2114 88.9784 89.1832 270.7719 687.2269 691.2664 691.5428 693.7798 695.3734 696.1171 698.7169 889.9750 890.9541 898.4352 -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 -0.917230 0.506210 0.504026 0.475357 -0.904692 0.459547 -0.767072 0.525062 0.470263 0.483105 -0.907448 0.476616 -0.868966 0.477538 0.482689 -0.904889 0.474642 0.474898 -0.917467 0.463632 0.461560 0.694634 -0.416442 -0.418878 -0.406696 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 8.9172 0.4938 0.4960 0.5246 8.9047 0.5405 8.7671 0.4749 0.5297 0.5169 8.9074 0.5234 8.8690 0.5225 0.5173 8.9049 0.5254 0.5251 8.9175 0.5364 0.5384 4.3054 9.4164 9.4189 9.4067 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 -0.9172 0.5062 0.5040 0.4754 -0.9047 0.4595 -0.7671 0.5251 0.4703 0.4831 -0.9074 0.4766 -0.8690 0.4775 0.4827 -0.9049 0.4746 0.4749 -0.9175 0.4636 0.4616 0.6946 -0.4164 -0.4189 -0.4067 1.6636 0.7700 0.7719 0.7593 1.6491 0.7787 1.8760 0.7496 0.7987 0.7461 1.6619 0.8003 1.7293 0.7800 0.7528 1.6631 0.7598 0.8011 1.6399 0.8043 0.7978 3.6670 0.9825 0.9882 0.9875 1.6636 0.7700 0.7719 0.7593 1.6491 0.7787 1.8760 0.7496 0.7987 0.7461 1.6619 0.8003 1.7293 0.7800 0.7528 1.6631 0.7598 0.8011 1.6399 0.8043 0.7978 3.6670 0.9825 0.9882 0.9875 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5268 0.5267 0.5386 0.2396 0.2439 0.7583 0.7660 0.6754 0.1757 0.2047 0.7378 0.8961 0.1240 0.6160 0.1827 0.7032 0.7515 0.1181 0.7596 0.6240 0.6880 0.7245 0.8747 0.8784 0.9576 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 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009850022 -857.950071443693 22.86768 -19.65597 3.21170 3.86001 -3.38999 0.47002 2.47983 -1.24944 1.23039 3.47128 8.82330 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:.4179,1.6672,1.3438;1.0396,.8682,1.5693;.7506,2.0804,.4518;2.0176,-.4264,2.7702;2.9864,.673,-1.462;3.2826,.4083,-.5849;-1.9645,.8804,.9172;-.5315,1.3218,1.1918;2.3638,-.0334,-1.7262;-2.4212,.7423,1.7544;1.9859,-.2315,1.8271;1.6318,-1.0527,1.3936;1.075,-1.2512,-1.9622;.2245,-.8016,-1.8675;1.0053,-1.7655,-2.7733;1.2574,2.6043,-.8291;1.7596,3.4062,-.6453;1.9303,1.9317,-1.1135;.9837,-2.362,.5924;1.1113,-2.1064,-.341;.0395,-2.2122,.7296;-2.1969,-.1926,-.0337;-1.4545,.1134,-1.1923;-1.7687,-1.4449,.4675;-3.5505,-.3082,-.3634; 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 801.1444413194 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.026e-02 Time for diagonalization 0.009 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 0.020 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:.4179,1.6672,1.3438;1.0396,.8682,1.5693;.7506,2.0804,.4518;2.0176,-.4264,2.7702;2.9864,.673,-1.462;3.2826,.4083,-.5849;-1.9645,.8804,.9172;-.5315,1.3218,1.1918;2.3638,-.0334,-1.7262;-2.4212,.7423,1.7544;1.9859,-.2315,1.8271;1.6318,-1.0527,1.3936;1.075,-1.2512,-1.9622;.2245,-.8016,-1.8675;1.0053,-1.7655,-2.7733;1.2574,2.6043,-.8291;1.7596,3.4062,-.6453;1.9303,1.9317,-1.1135;.9837,-2.362,.5924;1.1113,-2.1064,-.341;.0395,-2.2122,.7296;-2.1969,-.1926,-.0337;-1.4545,.1134,-1.1923;-1.7687,-1.4449,.4675;-3.5505,-.3082,-.3634; 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 1747 GEPOL Volume 1146.6748 GEPOL Surface-area 839.7416 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02632350 801.14444132 -1659.17076482 -2785.95333470 1126.78256988 -0.07730236 -1710.73625156 852.70992806 2.00623471 50.999983876225 50.999983876225 101.999967752450 -54.243196754657 -4.637014956402 -58.880211711058 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 -681.5428 -681.4911 -681.2728 -531.3230 -530.8058 -530.5275 -530.5249 -530.2781 -530.2294 -530.2007 -191.8380 -35.3998 -34.1631 -34.0178 -31.8136 -30.8184 -30.6214 -30.4325 -30.0693 -29.9898 -29.8744 -17.3301 -17.1723 -17.0197 -16.5023 -16.2876 -16.2658 -16.0615 -16.0164 -15.6666 -15.0174 -14.9231 -13.6425 -13.3139 -13.0355 -12.8766 -12.7400 -12.5376 -12.3076 -12.1943 -11.9537 -11.8484 -11.6970 -11.3274 -11.0681 -10.5773 -10.5267 -10.3966 -10.1617 -10.1247 -10.0530 2.8045 4.1574 4.3956 4.4904 5.2533 5.6176 6.1914 6.7066 7.3306 7.7143 7.9694 8.4443 8.7438 9.0835 9.2728 9.9487 10.4404 10.5550 12.5284 13.0432 13.9036 15.0068 21.6171 21.8456 22.2942 22.8474 23.0060 23.4389 24.0869 24.5882 24.8096 25.1495 25.2421 25.7097 26.5082 26.7253 26.8718 27.4405 27.8188 28.0043 28.5333 28.7004 29.1965 30.0456 30.4602 30.6233 31.1294 31.5511 31.7102 31.9657 32.0258 32.1990 32.4902 32.8840 33.0535 33.3191 33.5433 33.8027 34.1924 34.2077 35.0621 35.2389 35.4707 35.6907 35.7766 36.5839 36.6748 37.5500 37.7899 39.4372 40.2180 40.6788 42.1298 42.6851 45.0343 46.2496 46.6181 46.9527 47.0238 47.3714 47.7734 47.9098 47.9344 48.0088 48.1381 48.2631 48.3516 48.4400 48.5362 48.5971 48.6770 49.0529 49.1195 49.2169 49.2804 49.3844 49.7150 50.1106 51.1171 51.4655 51.7859 52.2038 53.0895 53.3775 53.7909 54.0141 54.3904 56.3302 62.6255 65.6988 66.3174 67.1926 67.5209 67.8917 68.4734 69.1725 69.5916 70.7735 72.8491 73.0815 73.8229 74.3193 74.4370 75.1888 75.7461 78.7242 79.6212 83.6234 87.2196 88.9756 89.1694 270.7665 687.2289 691.2662 691.5382 693.7754 695.3718 696.1187 698.7176 889.9673 890.9572 898.4407 -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 -0.917252 0.506168 0.504029 0.475319 -0.904602 0.459541 -0.767131 0.525175 0.470249 0.483106 -0.907412 0.476561 -0.868922 0.477552 0.482691 -0.904935 0.474658 0.474844 -0.917523 0.463654 0.461529 0.694822 -0.416494 -0.418895 -0.406731 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 8.9173 0.4938 0.4960 0.5247 8.9046 0.5405 8.7671 0.4748 0.5298 0.5169 8.9074 0.5234 8.8689 0.5224 0.5173 8.9049 0.5253 0.5252 8.9175 0.5363 0.5385 4.3052 9.4165 9.4189 9.4067 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 -0.9173 0.5062 0.5040 0.4753 -0.9046 0.4595 -0.7671 0.5252 0.4702 0.4831 -0.9074 0.4766 -0.8689 0.4776 0.4827 -0.9049 0.4747 0.4748 -0.9175 0.4637 0.4615 0.6948 -0.4165 -0.4189 -0.4067 1.6636 0.7701 0.7719 0.7594 1.6493 0.7788 1.8759 0.7495 0.7987 0.7461 1.6620 0.8004 1.7294 0.7799 0.7528 1.6631 0.7598 0.8011 1.6398 0.8043 0.7978 3.6668 0.9825 0.9882 0.9874 1.6636 0.7701 0.7719 0.7594 1.6493 0.7788 1.8759 0.7495 0.7987 0.7461 1.6620 0.8004 1.7294 0.7799 0.7528 1.6631 0.7598 0.8011 1.6398 0.8043 0.7978 3.6668 0.9825 0.9882 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5269 0.5268 0.5384 0.2395 0.2438 0.7583 0.7660 0.6755 0.1758 0.2047 0.7378 0.8959 0.1239 0.6161 0.1827 0.7032 0.7515 0.1182 0.7595 0.6239 0.6879 0.7245 0.8747 0.8783 0.9576 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 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009848335 -857.950027121063 22.87593 -19.66186 3.21407 3.86750 -3.39538 0.47212 2.46906 -1.24444 1.22462 3.47172 8.82442 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:.4172,1.6675,1.3426;1.0378,.8676,1.5672;.7495,2.0801,.4499;2.0106,-.427,2.7727;2.9875,.6736,-1.4651;3.2884,.4093,-.5892;-1.9651,.8791,.9187;-.5331,1.3235,1.1927;2.365,-.0341,-1.7272;-2.4217,.7411,1.7559;1.9853,-.2313,1.8292;1.6362,-1.0534,1.393;1.0752,-1.2503,-1.9617;.2247,-.8006,-1.8677;1.0062,-1.7645,-2.7729;1.2596,2.6035,-.8299;1.7606,3.4056,-.6443;1.9337,1.9313,-1.1125;.9828,-2.3605,.5921;1.1106,-2.1051,-.3416;.0386,-2.2106,.7293;-2.1976,-.1938,-.0325;-1.4554,.1122,-1.1913;-1.77,-1.4463,.469;-3.5514,-.3085,-.362; 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 801.0568783269 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.029e-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 0.018 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:.4172,1.6675,1.3426;1.0378,.8676,1.5672;.7495,2.0801,.4499;2.0106,-.427,2.7727;2.9875,.6736,-1.4651;3.2884,.4093,-.5892;-1.9651,.8791,.9187;-.5331,1.3235,1.1927;2.365,-.0341,-1.7272;-2.4217,.7411,1.7559;1.9853,-.2313,1.8292;1.6362,-1.0534,1.393;1.0752,-1.2503,-1.9617;.2247,-.8006,-1.8677;1.0062,-1.7645,-2.7729;1.2596,2.6035,-.8299;1.7606,3.4056,-.6443;1.9337,1.9313,-1.1125;.9828,-2.3605,.5921;1.1106,-2.1051,-.3416;.0386,-2.2106,.7293;-2.1976,-.1938,-.0325;-1.4554,.1122,-1.1913;-1.77,-1.4463,.469;-3.5514,-.3085,-.362; 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 1747 GEPOL Volume 1146.6978 GEPOL Surface-area 839.6919 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02635858 801.05687833 -1659.08323690 -2785.78366048 1126.70042358 -0.07729941 -1710.73417276 852.70781419 2.00623724 50.999982795215 50.999982795215 101.999965590431 -54.242831395453 -4.636995484542 -58.879826879995 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 -681.5431 -681.4933 -681.2729 -531.3322 -530.8081 -530.5240 -530.5222 -530.2826 -530.2290 -530.2000 -191.8390 -35.3994 -34.1638 -34.0177 -31.8150 -30.8199 -30.6183 -30.4307 -30.0668 -29.9880 -29.8735 -17.3312 -17.1722 -17.0217 -16.5037 -16.2809 -16.2655 -16.0611 -16.0177 -15.6657 -15.0176 -14.9235 -13.6411 -13.3146 -13.0359 -12.8768 -12.7402 -12.5382 -12.3061 -12.1959 -11.9542 -11.8488 -11.6967 -11.3279 -11.0676 -10.5765 -10.5276 -10.3956 -10.1621 -10.1218 -10.0520 2.8046 4.1572 4.3952 4.4911 5.2510 5.6157 6.1908 6.7051 7.3294 7.7145 7.9699 8.4465 8.7434 9.0803 9.2724 9.9564 10.4353 10.5447 12.5297 13.0408 13.9002 15.0030 21.6156 21.8421 22.2962 22.8457 23.0090 23.4373 24.0847 24.5853 24.8075 25.1517 25.2448 25.7074 26.5015 26.7259 26.8740 27.4390 27.8250 28.0009 28.5288 28.7018 29.1962 30.0477 30.4576 30.6262 31.1263 31.5508 31.7135 31.9642 32.0255 32.2003 32.4936 32.8806 33.0517 33.3178 33.5468 33.8059 34.1919 34.1997 35.0614 35.2356 35.4629 35.6687 35.7754 36.5804 36.6694 37.5452 37.7871 39.4303 40.2127 40.6815 42.1291 42.6864 45.0369 46.2386 46.6176 46.9500 47.0291 47.3677 47.7743 47.9118 47.9344 48.0082 48.1386 48.2612 48.3591 48.4420 48.5352 48.5965 48.6789 49.0414 49.1175 49.2164 49.2770 49.3825 49.7103 50.1127 51.1130 51.4652 51.7935 52.2058 53.0837 53.3727 53.7897 54.0077 54.3858 56.3267 62.6203 65.7027 66.3129 67.1853 67.5171 67.8988 68.4739 69.1749 69.5767 70.7667 72.8446 73.0879 73.8179 74.3116 74.4560 75.2049 75.7414 78.7194 79.6061 83.6215 87.2201 88.9726 89.1614 270.7646 687.2276 691.2600 691.5392 693.7787 695.3816 696.1100 698.7070 889.9630 890.9519 898.4351 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 -0.917286 0.506112 0.504085 0.475287 -0.904571 0.459662 -0.767160 0.525168 0.470335 0.483106 -0.907465 0.476488 -0.868821 0.477585 0.482721 -0.905020 0.474617 0.474858 -0.917700 0.463709 0.461495 0.695022 -0.416509 -0.418922 -0.406796 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 8.9173 0.4939 0.4959 0.5247 8.9046 0.5403 8.7672 0.4748 0.5297 0.5169 8.9075 0.5235 8.8688 0.5224 0.5173 8.9050 0.5254 0.5251 8.9177 0.5363 0.5385 4.3050 9.4165 9.4189 9.4068 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 -0.9173 0.5061 0.5041 0.4753 -0.9046 0.4597 -0.7672 0.5252 0.4703 0.4831 -0.9075 0.4765 -0.8688 0.4776 0.4827 -0.9050 0.4746 0.4749 -0.9177 0.4637 0.4615 0.6950 -0.4165 -0.4189 -0.4068 1.6635 0.7701 0.7719 0.7594 1.6494 0.7785 1.8758 0.7495 0.7986 0.7461 1.6618 0.8005 1.7297 0.7799 0.7527 1.6629 0.7598 0.8011 1.6396 0.8042 0.7979 3.6665 0.9825 0.9883 0.9873 1.6635 0.7701 0.7719 0.7594 1.6494 0.7785 1.8758 0.7495 0.7986 0.7461 1.6618 0.8004 1.7297 0.7799 0.7527 1.6629 0.7598 0.8011 1.6396 0.8042 0.7979 3.6665 0.9825 0.9883 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5271 0.5267 0.5383 0.2395 0.2439 0.7584 0.7660 0.6753 0.1761 0.2048 0.7378 0.8958 0.1240 0.6162 0.1826 0.7033 0.7515 0.1184 0.7596 0.6237 0.6877 0.7244 0.8747 0.8782 0.9575 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 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009845353 -857.950067657979 22.88518 -19.66835 3.21683 3.87556 -3.40294 0.47262 2.45780 -1.23731 1.22048 3.47289 8.82738 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:.417,1.6679,1.3422;1.0384,.8692,1.5686;.7493,2.0793,.4492;2.0132,-.4261,2.7716;2.9879,.6739,-1.4654;3.2901,.4087,-.5903;-1.9651,.8787,.9193;-.5329,1.3226,1.1925;2.3654,-.0336,-1.7271;-2.4216,.7406,1.7566;1.9847,-.2313,1.8284;1.6303,-1.0524,1.3946;1.0759,-1.2497,-1.9618;.2252,-.8004,-1.8675;1.0066,-1.7645,-2.7727;1.2602,2.6036,-.8297;1.7619,3.4052,-.644;1.9337,1.9312,-1.1132;.9823,-2.3608,.5917;1.1104,-2.1039,-.3414;.038,-2.2114,.7288;-2.1982,-.1942,-.0319;-1.4555,.1119,-1.1903;-1.7702,-1.447,.4684;-3.5517,-.3092,-.3624; 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 801.0608452081 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.028e-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 0.011 sec Total time needed 0.022 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:.417,1.6679,1.3422;1.0384,.8692,1.5686;.7493,2.0793,.4492;2.0132,-.4261,2.7716;2.9879,.6739,-1.4654;3.2901,.4087,-.5903;-1.9651,.8787,.9193;-.5329,1.3226,1.1925;2.3654,-.0336,-1.7271;-2.4216,.7406,1.7566;1.9847,-.2313,1.8284;1.6303,-1.0524,1.3946;1.0759,-1.2497,-1.9618;.2252,-.8004,-1.8675;1.0066,-1.7645,-2.7727;1.2602,2.6036,-.8297;1.7619,3.4052,-.644;1.9337,1.9312,-1.1132;.9823,-2.3608,.5917;1.1104,-2.1039,-.3414;.038,-2.2114,.7288;-2.1982,-.1942,-.0319;-1.4555,.1119,-1.1903;-1.7702,-1.447,.4684;-3.5517,-.3092,-.3624; 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 1746 GEPOL Volume 1146.6704 GEPOL Surface-area 839.6840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02638244 801.06084521 -1659.08722765 -2785.79048397 1126.70325632 -0.07731387 -1710.73592368 852.70954124 2.00623523 50.999981287562 50.999981287562 101.999962575124 -54.242977374400 -4.637017624199 -58.879994998600 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 -681.5407 -681.4914 -681.2753 -531.3254 -530.8058 -530.5318 -530.5251 -530.2861 -530.2289 -530.2012 -191.8403 -35.3999 -34.1623 -34.0183 -31.8140 -30.8200 -30.6216 -30.4328 -30.0693 -29.9896 -29.8748 -17.3307 -17.1719 -17.0215 -16.5036 -16.2855 -16.2662 -16.0619 -16.0201 -15.6663 -15.0177 -14.9229 -13.6422 -13.3145 -13.0367 -12.8764 -12.7407 -12.5373 -12.3080 -12.1950 -11.9532 -11.8474 -11.6972 -11.3274 -11.0694 -10.5773 -10.5273 -10.3969 -10.1639 -10.1243 -10.0536 2.8054 4.1580 4.3941 4.4920 5.2502 5.6149 6.1902 6.7057 7.3292 7.7162 7.9708 8.4481 8.7418 9.0834 9.2740 9.9547 10.4370 10.5505 12.5280 13.0410 13.8993 15.0038 21.6175 21.8404 22.2926 22.8423 23.0096 23.4366 24.0864 24.5850 24.8063 25.1519 25.2427 25.7080 26.5056 26.7265 26.8729 27.4369 27.8220 28.0042 28.5313 28.6990 29.1937 30.0504 30.4592 30.6284 31.1249 31.5520 31.7130 31.9654 32.0271 32.2020 32.4926 32.8824 33.0522 33.3169 33.5448 33.8002 34.1881 34.1972 35.0620 35.2348 35.4624 35.6668 35.7759 36.5828 36.6696 37.5502 37.7868 39.4356 40.2183 40.6854 42.1257 42.6861 45.0260 46.2535 46.6221 46.9507 47.0298 47.3692 47.7737 47.9107 47.9330 48.0073 48.1379 48.2604 48.3521 48.4419 48.5358 48.5952 48.6759 49.0456 49.1217 49.2160 49.2785 49.3823 49.7087 50.1126 51.1139 51.4631 51.7872 52.2069 53.0859 53.3745 53.7895 54.0061 54.3870 56.3284 62.6236 65.6915 66.3106 67.1870 67.5197 67.9016 68.4837 69.1752 69.5929 70.7700 72.8426 73.0830 73.8280 74.3200 74.4443 75.2082 75.7527 78.7208 79.6166 83.6199 87.2124 88.9767 89.1681 270.7636 687.2262 691.2630 691.5388 693.7804 695.3817 696.1197 698.7117 889.9679 890.9520 898.4345 -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 -0.917259 0.506055 0.504109 0.475192 -0.904609 0.459735 -0.767187 0.525204 0.470358 0.483116 -0.907541 0.476559 -0.868783 0.477580 0.482749 -0.905071 0.474625 0.474886 -0.917760 0.463701 0.461518 0.695022 -0.416490 -0.418923 -0.406788 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 8.9173 0.4939 0.4959 0.5248 8.9046 0.5403 8.7672 0.4748 0.5296 0.5169 8.9075 0.5234 8.8688 0.5224 0.5173 8.9051 0.5254 0.5251 8.9178 0.5363 0.5385 4.3050 9.4165 9.4189 9.4068 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 -0.9173 0.5061 0.5041 0.4752 -0.9046 0.4597 -0.7672 0.5252 0.4704 0.4831 -0.9075 0.4766 -0.8688 0.4776 0.4827 -0.9051 0.4746 0.4749 -0.9178 0.4637 0.4615 0.6950 -0.4165 -0.4189 -0.4068 1.6636 0.7702 0.7718 0.7594 1.6494 0.7784 1.8758 0.7494 0.7986 0.7461 1.6617 0.8004 1.7297 0.7799 0.7527 1.6628 0.7598 0.8011 1.6395 0.8043 0.7979 3.6665 0.9824 0.9883 0.9873 1.6636 0.7702 0.7718 0.7594 1.6494 0.7784 1.8758 0.7494 0.7986 0.7461 1.6617 0.8004 1.7297 0.7799 0.7527 1.6628 0.7598 0.8011 1.6395 0.8043 0.7979 3.6665 0.9824 0.9883 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5272 0.5266 0.5382 0.2394 0.2439 0.7585 0.7660 0.6753 0.1761 0.2048 0.7378 0.8958 0.1240 0.6162 0.1826 0.7033 0.7514 0.1184 0.7596 0.6236 0.6877 0.7244 0.8748 0.8782 0.9575 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 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009845315 -857.950094765485 22.88756 -19.67118 3.21638 3.87979 -3.40600 0.47379 2.45811 -1.23490 1.22321 3.47358 8.82915 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:.417,1.6674,1.3417;1.0379,.8685,1.5679;.7508,2.0794,.4495;2.0062,-.4268,2.7732;2.9897,.6744,-1.4665;3.2914,.4085,-.5916;-1.965,.8782,.9194;-.5327,1.322,1.1908;2.3661,-.0319,-1.7285;-2.4204,.7406,1.7574;1.9848,-.2314,1.8299;1.6302,-1.0511,1.3936;1.0769,-1.2483,-1.9616;.2261,-.7992,-1.8678;1.0079,-1.7636,-2.7723;1.2615,2.6033,-.8292;1.7641,3.4047,-.6444;1.9339,1.9305,-1.1146;.9822,-2.3598,.591;1.1094,-2.1036,-.3424;.0382,-2.2093,.729;-2.1992,-.1953,-.0307;-1.4576,.1097,-1.1899;-1.771,-1.4478,.4701;-3.5531,-.3106,-.3596; 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 801.0023067807 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.019 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:.417,1.6674,1.3417;1.0379,.8685,1.5679;.7508,2.0794,.4495;2.0062,-.4268,2.7732;2.9897,.6744,-1.4665;3.2914,.4085,-.5916;-1.965,.8782,.9194;-.5327,1.322,1.1908;2.3661,-.0319,-1.7285;-2.4204,.7406,1.7574;1.9848,-.2314,1.8299;1.6302,-1.0511,1.3936;1.0769,-1.2483,-1.9616;.2261,-.7992,-1.8678;1.0079,-1.7636,-2.7723;1.2615,2.6033,-.8292;1.7641,3.4047,-.6444;1.9339,1.9305,-1.1146;.9822,-2.3598,.591;1.1094,-2.1036,-.3424;.0382,-2.2093,.729;-2.1992,-.1953,-.0307;-1.4576,.1097,-1.1899;-1.771,-1.4478,.4701;-3.5531,-.3106,-.3596; 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 1748 GEPOL Volume 1146.6583 GEPOL Surface-area 839.7173 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02636450 801.00230678 -1659.02867128 -2785.66434492 1126.63567363 -0.07737014 -1710.73699285 852.71062834 2.00623393 50.999981482510 50.999981482510 101.999962965019 -54.243158689043 -4.637036887922 -58.880195576966 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 -681.5401 -681.4932 -681.2737 -531.3315 -530.8090 -530.5226 -530.5210 -530.2843 -530.2294 -530.2015 -191.8390 -35.4001 -34.1623 -34.0181 -31.8170 -30.8216 -30.6199 -30.4317 -30.0697 -29.9895 -29.8744 -17.3317 -17.1714 -17.0242 -16.5041 -16.2807 -16.2652 -16.0628 -16.0213 -15.6666 -15.0176 -14.9227 -13.6405 -13.3155 -13.0377 -12.8767 -12.7401 -12.5370 -12.3090 -12.1962 -11.9529 -11.8474 -11.6980 -11.3272 -11.0703 -10.5762 -10.5282 -10.3947 -10.1634 -10.1237 -10.0539 2.8051 4.1582 4.3934 4.4929 5.2505 5.6172 6.1885 6.7065 7.3300 7.7168 7.9715 8.4493 8.7402 9.0846 9.2733 9.9560 10.4387 10.5559 12.5285 13.0418 13.9023 15.0058 21.6145 21.8399 22.2923 22.8425 23.0076 23.4374 24.0887 24.5852 24.8062 25.1578 25.2424 25.7089 26.5038 26.7267 26.8742 27.4355 27.8224 28.0052 28.5324 28.7001 29.1971 30.0533 30.4579 30.6316 31.1203 31.5515 31.7141 31.9638 32.0264 32.2031 32.4931 32.8829 33.0473 33.3167 33.5455 33.8036 34.1954 34.1997 35.0621 35.2340 35.4606 35.6649 35.7760 36.5826 36.6775 37.5523 37.7888 39.4387 40.2150 40.6853 42.1375 42.6905 45.0257 46.2580 46.6222 46.9489 47.0257 47.3726 47.7718 47.9104 47.9325 48.0066 48.1371 48.2601 48.3548 48.4397 48.5354 48.5943 48.6757 49.0481 49.1235 49.2172 49.2802 49.3842 49.7086 50.1118 51.1084 51.4644 51.7871 52.2091 53.0870 53.3723 53.7932 54.0109 54.3840 56.3303 62.6257 65.6918 66.3056 67.1867 67.5235 67.9006 68.4882 69.1701 69.5857 70.7710 72.8424 73.0831 73.8390 74.3279 74.4486 75.2058 75.7558 78.7269 79.6219 83.6217 87.2145 88.9761 89.1741 270.7673 687.2272 691.2689 691.5413 693.7825 695.3825 696.1293 698.7139 889.9695 890.9542 898.4371 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 -0.917326 0.505970 0.504140 0.475136 -0.904597 0.459776 -0.767183 0.525263 0.470376 0.483132 -0.907462 0.476438 -0.868714 0.477586 0.482780 -0.905067 0.474630 0.474898 -0.917834 0.463681 0.461541 0.694981 -0.416449 -0.418906 -0.406790 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 8.9173 0.4940 0.4959 0.5249 8.9046 0.5402 8.7672 0.4747 0.5296 0.5169 8.9075 0.5236 8.8687 0.5224 0.5172 8.9051 0.5254 0.5251 8.9178 0.5363 0.5385 4.3050 9.4164 9.4189 9.4068 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 -0.9173 0.5060 0.5041 0.4751 -0.9046 0.4598 -0.7672 0.5253 0.4704 0.4831 -0.9075 0.4764 -0.8687 0.4776 0.4828 -0.9051 0.4746 0.4749 -0.9178 0.4637 0.4615 0.6950 -0.4164 -0.4189 -0.4068 1.6634 0.7704 0.7718 0.7595 1.6494 0.7784 1.8758 0.7494 0.7986 0.7461 1.6618 0.8005 1.7299 0.7798 0.7527 1.6628 0.7598 0.8011 1.6395 0.8043 0.7979 3.6666 0.9824 0.9883 0.9873 1.6634 0.7704 0.7718 0.7595 1.6494 0.7784 1.8758 0.7494 0.7986 0.7461 1.6618 0.8005 1.7299 0.7798 0.7527 1.6628 0.7598 0.8011 1.6395 0.8043 0.7979 3.6666 0.9824 0.9883 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5274 0.5265 0.5381 0.2394 0.2440 0.7585 0.7661 0.6752 0.1761 0.2048 0.7377 0.8958 0.1240 0.6163 0.1827 0.7034 0.7514 0.1185 0.7595 0.6235 0.6876 0.7243 0.8749 0.8781 0.9575 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 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009845088 -857.950079643092 22.89475 -19.68248 3.21227 3.89200 -3.41491 0.47709 2.44209 -1.22751 1.21457 3.46720 8.81293 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:.4167,1.6677,1.3408;1.0373,.8686,1.5673;.7498,2.0786,.4477;2.0069,-.4264,2.7732;2.9905,.6742,-1.4672;3.2923,.4094,-.592;-1.9653,.8777,.9202;-.5335,1.3227,1.1916;2.3675,-.033,-1.7286;-2.4208,.7401,1.7581;1.9839,-.2315,1.8298;1.6307,-1.0521,1.3942;1.077,-1.2481,-1.9617;.2264,-.7983,-1.8682;1.0081,-1.7631,-2.7725;1.262,2.6027,-.8301;1.7631,3.4047,-.6443;1.9363,1.9307,-1.1131;.9813,-2.3596,.591;1.1099,-2.1027,-.342;.037,-2.2095,.7276;-2.1993,-.1956,-.0302;-1.4575,.1094,-1.1893;-1.7718,-1.4482,.4712;-3.5532,-.3101,-.3591; 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 800.9944901850 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.027e-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 0.010 sec Total time needed 0.022 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:.4167,1.6677,1.3408;1.0373,.8686,1.5673;.7498,2.0786,.4477;2.0069,-.4264,2.7732;2.9905,.6742,-1.4672;3.2923,.4094,-.592;-1.9653,.8777,.9202;-.5335,1.3227,1.1916;2.3675,-.033,-1.7286;-2.4208,.7401,1.7581;1.9839,-.2315,1.8298;1.6307,-1.0521,1.3942;1.077,-1.2481,-1.9617;.2264,-.7983,-1.8682;1.0081,-1.7631,-2.7725;1.262,2.6027,-.8301;1.7631,3.4047,-.6443;1.9363,1.9307,-1.1131;.9813,-2.3596,.591;1.1099,-2.1027,-.342;.037,-2.2095,.7276;-2.1993,-.1956,-.0302;-1.4575,.1094,-1.1893;-1.7718,-1.4482,.4712;-3.5532,-.3101,-.3591; 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 1748 GEPOL Volume 1146.6748 GEPOL Surface-area 839.7170 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02637644 800.99449019 -1659.02086663 -2785.65271034 1126.63184371 -0.07735480 -1710.73677842 852.71040198 2.00623421 50.999982009552 50.999982009552 101.999964019104 -54.243129011919 -4.637038512545 -58.880167524464 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 -681.5425 -681.4924 -681.2740 -531.3228 -530.8090 -530.5301 -530.5259 -530.2817 -530.2269 -530.2014 -191.8394 -35.4000 -34.1635 -34.0182 -31.8133 -30.8216 -30.6212 -30.4325 -30.0688 -29.9889 -29.8742 -17.3311 -17.1701 -17.0222 -16.5042 -16.2834 -16.2657 -16.0624 -16.0207 -15.6656 -15.0178 -14.9235 -13.6407 -13.3152 -13.0369 -12.8771 -12.7403 -12.5380 -12.3085 -12.1946 -11.9537 -11.8486 -11.6976 -11.3278 -11.0689 -10.5769 -10.5282 -10.3960 -10.1632 -10.1225 -10.0529 2.8055 4.1583 4.3939 4.4929 5.2506 5.6167 6.1884 6.7065 7.3294 7.7172 7.9717 8.4518 8.7403 9.0849 9.2723 9.9598 10.4389 10.5508 12.5290 13.0406 13.9013 15.0038 21.6174 21.8384 22.2938 22.8413 23.0096 23.4372 24.0878 24.5833 24.8074 25.1563 25.2427 25.7079 26.5041 26.7270 26.8744 27.4352 27.8246 28.0033 28.5303 28.7004 29.1954 30.0524 30.4569 30.6316 31.1202 31.5513 31.7163 31.9652 32.0275 32.2036 32.4951 32.8820 33.0504 33.3177 33.5466 33.8033 34.1923 34.1945 35.0615 35.2342 35.4598 35.6608 35.7775 36.5811 36.6717 37.5475 37.7870 39.4360 40.2157 40.6862 42.1313 42.6933 45.0320 46.2465 46.6201 46.9512 47.0299 47.3694 47.7730 47.9112 47.9322 48.0063 48.1373 48.2592 48.3547 48.4431 48.5349 48.5951 48.6761 49.0451 49.1210 49.2164 49.2787 49.3834 49.7069 50.1160 51.1105 51.4662 51.7918 52.2093 53.0856 53.3741 53.7930 54.0067 54.3840 56.3280 62.6208 65.6986 66.3034 67.1827 67.5233 67.9041 68.4915 69.1730 69.5902 70.7687 72.8398 73.0877 73.8310 74.3236 74.4570 75.2125 75.7571 78.7309 79.6218 83.6207 87.2184 88.9731 89.1680 270.7669 687.2272 691.2662 691.5388 693.7835 695.3867 696.1245 698.7165 889.9663 890.9524 898.4358 -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 -0.917310 0.505956 0.504163 0.475116 -0.904540 0.459792 -0.767211 0.525219 0.470385 0.483134 -0.907526 0.476448 -0.868679 0.477568 0.482797 -0.905120 0.474628 0.474937 -0.917875 0.463686 0.461538 0.695012 -0.416420 -0.418905 -0.406792 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 8.9173 0.4940 0.4958 0.5249 8.9045 0.5402 8.7672 0.4748 0.5296 0.5169 8.9075 0.5236 8.8687 0.5224 0.5172 8.9051 0.5254 0.5251 8.9179 0.5363 0.5385 4.3050 9.4164 9.4189 9.4068 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 -0.9173 0.5060 0.5042 0.4751 -0.9045 0.4598 -0.7672 0.5252 0.4704 0.4831 -0.9075 0.4764 -0.8687 0.4776 0.4828 -0.9051 0.4746 0.4749 -0.9179 0.4637 0.4615 0.6950 -0.4164 -0.4189 -0.4068 1.6635 0.7704 0.7717 0.7595 1.6495 0.7783 1.8758 0.7494 0.7986 0.7461 1.6616 0.8005 1.7299 0.7799 0.7526 1.6628 0.7598 0.8011 1.6394 0.8043 0.7979 3.6665 0.9825 0.9883 0.9873 1.6635 0.7704 0.7717 0.7595 1.6495 0.7783 1.8758 0.7494 0.7986 0.7461 1.6616 0.8005 1.7299 0.7799 0.7526 1.6628 0.7598 0.8011 1.6394 0.8043 0.7979 3.6665 0.9825 0.9883 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5274 0.5264 0.5381 0.2394 0.2440 0.7585 0.7661 0.6752 0.1762 0.2048 0.7377 0.8957 0.1240 0.6162 0.1827 0.7035 0.7514 0.1185 0.7596 0.6234 0.6876 0.7242 0.8750 0.8780 0.9575 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 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009844377 -857.950091204053 22.89874 -19.68264 3.21610 3.89455 -3.41552 0.47903 2.43810 -1.22300 1.21510 3.47120 8.82309 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:.4167,1.6677,1.3408;1.0373,.8686,1.5673;.7498,2.0786,.4477;2.0069,-.4264,2.7732;2.9905,.6742,-1.4672;3.2923,.4094,-.592;-1.9653,.8777,.9202;-.5335,1.3227,1.1916;2.3675,-.033,-1.7286;-2.4208,.7401,1.7581;1.9839,-.2315,1.8298;1.6307,-1.0521,1.3942;1.077,-1.2481,-1.9617;.2264,-.7983,-1.8682;1.0081,-1.7631,-2.7725;1.262,2.6027,-.8301;1.7631,3.4047,-.6443;1.9363,1.9307,-1.1131;.9813,-2.3596,.591;1.1099,-2.1027,-.342;.037,-2.2095,.7276;-2.1993,-.1956,-.0302;-1.4575,.1094,-1.1893;-1.7718,-1.4482,.4712;-3.5532,-.3101,-.3591; 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 800.9944901850 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.027e-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 0.011 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" 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:.4167,1.6677,1.3408;1.0373,.8686,1.5673;.7498,2.0786,.4477;2.0069,-.4264,2.7732;2.9905,.6742,-1.4672;3.2923,.4094,-.592;-1.9653,.8777,.9202;-.5335,1.3227,1.1916;2.3675,-.033,-1.7286;-2.4208,.7401,1.7581;1.9839,-.2315,1.8298;1.6307,-1.0521,1.3942;1.077,-1.2481,-1.9617;.2264,-.7983,-1.8682;1.0081,-1.7631,-2.7725;1.262,2.6027,-.8301;1.7631,3.4047,-.6443;1.9363,1.9307,-1.1131;.9813,-2.3596,.591;1.1099,-2.1027,-.342;.037,-2.2095,.7276;-2.1993,-.1956,-.0302;-1.4575,.1094,-1.1893;-1.7718,-1.4482,.4712;-3.5532,-.3101,-.3591; 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 1748 GEPOL Volume 1146.6748 GEPOL Surface-area 839.7170 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02637388 800.99449019 -1659.02086407 -2785.65249588 1126.63163181 -0.07735318 -1710.73666656 852.71029268 2.00623433 50.999982016976 50.999982016976 101.999964033951 -54.243130750605 -4.637039316396 -58.880170067001 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 -681.5415 -681.4936 -681.2740 -531.3301 -530.8083 -530.5231 -530.5213 -530.2858 -530.2286 -530.2002 -191.8398 -35.4001 -34.1636 -34.0184 -31.8152 -30.8216 -30.6200 -30.4317 -30.0693 -29.9888 -29.8740 -17.3316 -17.1709 -17.0236 -16.5041 -16.2812 -16.2651 -16.0625 -16.0217 -15.6658 -15.0179 -14.9235 -13.6405 -13.3154 -13.0370 -12.8771 -12.7403 -12.5378 -12.3080 -12.1954 -11.9540 -11.8485 -11.6979 -11.3279 -11.0689 -10.5760 -10.5282 -10.3945 -10.1642 -10.1227 -10.0527 2.8055 4.1585 4.3939 4.4934 5.2505 5.6169 6.1884 6.7065 7.3293 7.7173 7.9713 8.4517 8.7402 9.0850 9.2721 9.9594 10.4386 10.5505 12.5288 13.0405 13.9011 15.0037 21.6174 21.8382 22.2935 22.8412 23.0096 23.4364 24.0875 24.5832 24.8071 25.1570 25.2429 25.7078 26.5043 26.7268 26.8745 27.4354 27.8249 28.0037 28.5301 28.7000 29.1956 30.0524 30.4570 30.6315 31.1202 31.5514 31.7165 31.9654 32.0277 32.2037 32.4951 32.8821 33.0505 33.3179 33.5467 33.8036 34.1922 34.1944 35.0616 35.2340 35.4596 35.6607 35.7771 36.5810 36.6714 37.5474 37.7868 39.4358 40.2156 40.6860 42.1313 42.6932 45.0318 46.2463 46.6196 46.9500 47.0290 47.3692 47.7729 47.9113 47.9328 48.0076 48.1373 48.2598 48.3562 48.4431 48.5348 48.5945 48.6757 49.0452 49.1209 49.2161 49.2789 49.3831 49.7076 50.1146 51.1109 51.4663 51.7919 52.2092 53.0855 53.3746 53.7929 54.0067 54.3840 56.3280 62.6208 65.6986 66.3034 67.1828 67.5231 67.9033 68.4915 69.1736 69.5916 70.7685 72.8398 73.0876 73.8307 74.3228 74.4569 75.2131 75.7577 78.7300 79.6209 83.6208 87.2182 88.9730 89.1677 270.7665 687.2271 691.2679 691.5389 693.7834 695.3867 696.1270 698.7128 889.9662 890.9523 898.4357 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 -0.917370 0.505959 0.504189 0.475080 -0.904559 0.459823 -0.767195 0.525230 0.470394 0.483125 -0.907477 0.476439 -0.868663 0.477559 0.482799 -0.905103 0.474626 0.474917 -0.917920 0.463700 0.461545 0.695013 -0.416408 -0.418916 -0.406788 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 8.9174 0.4940 0.4958 0.5249 8.9046 0.5402 8.7672 0.4748 0.5296 0.5169 8.9075 0.5236 8.8687 0.5224 0.5172 8.9051 0.5254 0.5251 8.9179 0.5363 0.5385 4.3050 9.4164 9.4189 9.4068 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 -0.9174 0.5060 0.5042 0.4751 -0.9046 0.4598 -0.7672 0.5252 0.4704 0.4831 -0.9075 0.4764 -0.8687 0.4776 0.4828 -0.9051 0.4746 0.4749 -0.9179 0.4637 0.4615 0.6950 -0.4164 -0.4189 -0.4068 1.6634 0.7704 0.7717 0.7595 1.6495 0.7783 1.8758 0.7494 0.7986 0.7461 1.6617 0.8005 1.7299 0.7799 0.7526 1.6628 0.7598 0.8011 1.6394 0.8043 0.7980 3.6665 0.9825 0.9883 0.9873 1.6634 0.7704 0.7717 0.7595 1.6495 0.7783 1.8758 0.7494 0.7986 0.7461 1.6617 0.8005 1.7299 0.7799 0.7526 1.6628 0.7598 0.8011 1.6394 0.8043 0.7980 3.6665 0.9825 0.9883 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5274 0.5264 0.5381 0.2394 0.2440 0.7586 0.7661 0.6752 0.1763 0.2049 0.7377 0.8957 0.1240 0.6163 0.1827 0.7035 0.7514 0.1185 0.7596 0.6234 0.6876 0.7242 0.8750 0.8780 0.9575 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 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009844377 -857.950088642301 22.89874 -19.68276 3.21598 3.89455 -3.41551 0.47904 2.43810 -1.22329 1.21481 3.47099 8.82256