Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0151,-.8355,-.7862;-.4121,-2.028,-.2051;.3606,.0958,.1959;1.2033,-1.1395,-1.5465;-.984,-.2306,-1.6395;-2.0035,.6608,-.9739;3.3159,-2.5766,.0907;2.0788,.0261,1.8499;-1.1673,3.8985,-.3417;-4.2778,-.5544,1.195;3.3154,-1.6281,-.1148;2.5261,-1.456,-.6971;-2.6592,1.3,-.5087;-2.1188,2.0974,-.16;3.1689,-1.0699,.8214;-3.0652,.8174,.2973;-1.3078,3.2695,.3755;-.4274,2.9313,.578;2.9553,-.3749,1.9383;3.5734,.368,1.9695;-3.6602,.114,1.5141;-4.213,.7479,1.9864;-1.4113,-.8573,-2.2338; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.6697511700 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 2.140e-02 Time for diagonalization 0.016 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 0.031 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0151,-.8355,-.7862;-.4121,-2.028,-.2051;.3606,.0958,.1959;1.2033,-1.1395,-1.5465;-.984,-.2306,-1.6395;-2.0035,.6608,-.9739;3.3159,-2.5766,.0907;2.0788,.0261,1.8499;-1.1673,3.8985,-.3417;-4.2778,-.5544,1.195;3.3154,-1.6281,-.1148;2.5261,-1.456,-.6971;-2.6592,1.3,-.5087;-2.1188,2.0974,-.16;3.1689,-1.0699,.8214;-3.0652,.8174,.2973;-1.3078,3.2695,.3755;-.4274,2.9313,.578;2.9553,-.3749,1.9383;3.5734,.368,1.9695;-3.6602,.114,1.5141;-4.213,.7479,1.9864;-1.4113,-.8573,-2.2338; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1632 GEPOL Volume 1056.6515 GEPOL Surface-area 807.2693 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16121546 659.66975117 -1441.83096663 -2385.45495657 943.62398994 -0.15109252 -1559.38992771 777.22871225 2.00634627 46.000020570398 46.000020570398 92.000041140796 -49.262133034530 -4.186879827375 -53.449012861905 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9978 -681.6419 -681.5116 -532.4768 -531.6964 -531.6898 -531.0680 -531.0596 -530.3910 -192.0898 -35.6844 -34.4590 -34.2891 -32.8238 -32.1718 -31.5558 -31.0289 -30.8628 -30.1425 -18.1214 -17.9036 -17.4530 -17.3989 -17.3163 -17.1083 -16.5899 -16.5571 -16.0489 -15.3059 -15.1166 -14.0265 -13.8199 -13.2368 -13.0935 -12.9459 -12.8282 -12.7404 -12.3786 -12.1867 -12.0109 -11.6051 -11.4772 -11.3037 -10.9869 -10.7899 -10.3067 2.9656 3.3212 3.8552 4.2421 4.5142 5.5331 6.0330 6.0866 6.4285 6.6524 7.1375 8.0937 8.9248 9.1795 9.7188 9.9453 10.2606 12.2660 12.8969 13.3054 14.8475 20.9662 21.0913 21.6579 22.1521 22.7723 23.3198 23.5763 23.7143 24.1415 24.8793 25.4825 25.5340 25.6260 26.2165 26.4529 26.6933 27.4173 27.7404 28.2275 28.9274 29.4530 30.2300 30.5677 30.6803 31.0565 31.4194 31.5158 31.8416 31.9908 32.1623 32.4303 32.6803 33.4010 33.6444 33.9792 34.6829 34.8667 35.0307 35.4766 35.9928 36.4229 36.5186 37.4053 37.9387 39.2268 40.1891 40.3581 42.4341 44.7512 45.6781 45.7816 45.9916 46.4705 46.5857 46.7429 47.0899 47.2563 47.3401 47.4005 47.7238 47.8474 47.8589 48.1072 48.6202 48.7847 48.9200 49.0779 49.2793 49.8052 50.0797 50.3975 51.5589 51.7079 52.3828 52.5850 53.4562 56.1891 62.7569 64.5228 64.6570 64.9122 65.4063 66.4061 67.1543 67.9617 70.5879 71.6770 72.0478 72.1866 73.1646 73.9065 75.6264 78.0390 78.6401 79.3839 82.9328 86.7352 88.7104 89.0320 270.4593 687.3699 688.4278 690.7674 694.2263 696.2552 698.0813 889.8453 890.3726 898.2377 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704535 -0.398173 -0.407843 -0.433506 -0.762834 0.532686 0.526996 0.499782 0.487738 0.487413 -0.839006 0.534029 -0.900503 0.510784 0.536895 0.512548 -0.856255 0.485423 -0.844775 0.505479 -0.856283 0.487486 0.487385 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2955 9.3982 9.4078 9.4335 8.7628 0.4673 0.4730 0.5002 0.5123 0.5126 8.8390 0.4660 8.9005 0.4892 0.4631 0.4875 8.8563 0.5146 8.8448 0.4945 8.8563 0.5125 0.5126 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7045 -0.3982 -0.4078 -0.4335 -0.7628 0.5327 0.5270 0.4998 0.4877 0.4874 -0.8390 0.5340 -0.9005 0.5108 0.5369 0.5125 -0.8563 0.4854 -0.8448 0.5055 -0.8563 0.4875 0.4874 3.6506 1.0081 0.9871 0.9718 1.8848 0.7406 0.7120 0.7472 0.7470 0.7473 1.7854 0.7392 1.6943 0.7653 0.7226 0.7634 1.7253 0.7517 1.7586 0.7313 1.7256 0.7473 0.7438 3.6506 1.0081 0.9871 0.9718 1.8848 0.7406 0.7120 0.7472 0.7470 0.7473 1.7854 0.7392 1.6943 0.7653 0.7226 0.7634 1.7253 0.7517 1.7586 0.7313 1.7256 0.7473 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9760 0.9141 0.7787 0.9070 0.1515 0.2061 0.7333 0.5271 0.7114 0.7174 0.7477 0.7479 0.5813 0.4398 0.5495 0.5485 0.2147 0.2838 0.2138 0.7463 0.7310 0.7478 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007494321 -782.098903101629 -3.92360 4.21520 0.29160 9.37913 -7.66852 1.71061 6.59498 -4.97769 1.61729 2.37210 6.02940 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0146,-.835,-.7865;-.4127,-2.0277,-.2059;.3598,.096,.1959;1.203,-1.1388,-1.5466;-.9842,-.2301,-1.6402;-2.0026,.6608,-.9727;3.3239,-2.5742,.0876;2.0765,.0235,1.8507;-1.1672,3.8976,-.3445;-4.2782,-.5546,1.1987;3.3154,-1.6253,-.116;2.5234,-1.4585,-.6959;-2.6594,1.2999,-.5091;-2.1205,2.0984,-.1604;3.1681,-1.0692,.8212;-3.0652,.8176,.297;-1.3071,3.2699,.374;-.4268,2.9307,.5752;2.953,-.3772,1.9391;3.5705,.3662,1.9755;-3.6589,.1142,1.5139;-4.2091,.7485,1.9886;-1.4113,-.8569,-2.2346; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.7216354928 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 2.137e-02 Time for diagonalization 0.016 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 0.029 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0146,-.835,-.7865;-.4127,-2.0277,-.2059;.3598,.096,.1959;1.203,-1.1388,-1.5466;-.9842,-.2301,-1.6402;-2.0026,.6608,-.9727;3.3239,-2.5742,.0876;2.0765,.0235,1.8507;-1.1672,3.8976,-.3445;-4.2782,-.5546,1.1987;3.3154,-1.6253,-.116;2.5234,-1.4585,-.6959;-2.6594,1.2999,-.5091;-2.1205,2.0984,-.1604;3.1681,-1.0692,.8212;-3.0652,.8176,.297;-1.3071,3.2699,.374;-.4268,2.9307,.5752;2.953,-.3772,1.9391;3.5705,.3662,1.9755;-3.6589,.1142,1.5139;-4.2091,.7485,1.9886;-1.4113,-.8569,-2.2346; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1631 GEPOL Volume 1056.6485 GEPOL Surface-area 807.1641 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16119629 659.72163549 -1441.88283178 -2385.56192145 943.67908968 -0.15104383 -1559.39030366 777.22910737 2.00634573 46.000021039339 46.000021039339 92.000042078679 -49.262269014229 -4.186904415527 -53.449173429756 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9984 -681.6440 -681.5110 -532.4787 -531.6901 -531.6884 -531.0681 -531.0579 -530.3905 -192.0910 -35.6858 -34.4606 -34.2896 -32.8237 -32.1726 -31.5533 -31.0279 -30.8620 -30.1427 -18.1227 -17.9076 -17.4536 -17.3986 -17.3169 -17.1063 -16.5893 -16.5563 -16.0494 -15.3063 -15.1170 -14.0261 -13.8207 -13.2367 -13.0906 -12.9456 -12.8293 -12.7402 -12.3779 -12.1876 -12.0120 -11.6056 -11.4761 -11.3042 -10.9860 -10.7891 -10.3074 2.9663 3.3212 3.8552 4.2422 4.5136 5.5331 6.0326 6.0862 6.4305 6.6526 7.1365 8.0972 8.9245 9.1832 9.7245 9.9541 10.2688 12.2675 12.8963 13.3058 14.8489 20.9648 21.0869 21.6701 22.1550 22.7696 23.3195 23.5759 23.7133 24.1418 24.8793 25.4828 25.5331 25.6247 26.2141 26.4524 26.6899 27.4158 27.7398 28.2267 28.9199 29.4508 30.2259 30.5625 30.6736 31.0492 31.4202 31.5186 31.8427 31.9907 32.1635 32.4326 32.6798 33.4045 33.6448 33.9824 34.6853 34.8657 35.0321 35.4740 35.9958 36.4291 36.5197 37.4054 37.9406 39.2307 40.1916 40.3545 42.4416 44.7504 45.6783 45.7820 45.9919 46.4711 46.5845 46.7428 47.0911 47.2549 47.3400 47.4032 47.7251 47.8484 47.8593 48.1164 48.6203 48.7868 48.9197 49.0808 49.2855 49.8056 50.0906 50.4028 51.5631 51.7072 52.3840 52.5944 53.4574 56.1900 62.7551 64.5298 64.6581 64.9081 65.4101 66.4141 67.1580 67.9799 70.5948 71.6771 72.0460 72.1848 73.1701 73.9050 75.6329 78.0424 78.6449 79.4112 82.9306 86.7390 88.7105 89.0325 270.4559 687.3720 688.4398 690.7668 694.2254 696.2708 698.0876 889.8492 890.3722 898.2411 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704543 -0.398164 -0.407836 -0.433461 -0.762850 0.532773 0.526969 0.499754 0.487738 0.487436 -0.839202 0.534160 -0.900534 0.510751 0.536940 0.512545 -0.856256 0.485413 -0.844768 0.505485 -0.856299 0.487467 0.487394 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2955 9.3982 9.4078 9.4335 8.7628 0.4672 0.4730 0.5002 0.5123 0.5126 8.8392 0.4658 8.9005 0.4892 0.4631 0.4875 8.8563 0.5146 8.8448 0.4945 8.8563 0.5125 0.5126 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7045 -0.3982 -0.4078 -0.4335 -0.7628 0.5328 0.5270 0.4998 0.4877 0.4874 -0.8392 0.5342 -0.9005 0.5108 0.5369 0.5125 -0.8563 0.4854 -0.8448 0.5055 -0.8563 0.4875 0.4874 3.6506 1.0081 0.9872 0.9719 1.8848 0.7405 0.7120 0.7473 0.7470 0.7473 1.7850 0.7390 1.6943 0.7654 0.7226 0.7634 1.7253 0.7517 1.7585 0.7313 1.7256 0.7473 0.7438 3.6506 1.0081 0.9872 0.9719 1.8848 0.7405 0.7120 0.7473 0.7470 0.7473 1.7850 0.7390 1.6943 0.7654 0.7226 0.7634 1.7253 0.7517 1.7585 0.7313 1.7256 0.7473 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9760 0.9141 0.7787 0.9069 0.1516 0.2061 0.7333 0.5269 0.7114 0.7174 0.7477 0.7479 0.5810 0.4398 0.5495 0.5486 0.2147 0.2838 0.2138 0.7463 0.7310 0.7478 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007494783 -782.098872651949 -3.91682 4.21300 0.29618 9.37236 -7.66757 1.70478 6.60361 -4.97669 1.62692 2.37505 6.03691 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0143,-.8351,-.7866;-.4131,-2.0275,-.2054;.3595,.0963,.1955;1.2028,-1.1395,-1.5463;-.9845,-.2305,-1.6405;-2.0034,.6611,-.9746;3.3209,-2.5737,.0858;2.075,.021,1.8524;-1.1673,3.8977,-.3458;-4.2758,-.555,1.2;3.3158,-1.6244,-.1159;2.5259,-1.4536,-.6977;-2.6593,1.2996,-.5087;-2.1198,2.098,-.161;3.168,-1.0692,.8218;-3.0627,.8164,.2982;-1.307,3.2701,.3728;-.4266,2.9312,.5741;2.952,-.3786,1.9403;3.5685,.3655,1.9771;-3.6575,.1145,1.5155;-4.2089,.749,1.9886;-1.4116,-.8575,-2.2347; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.7328489393 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 2.140e-02 Time for diagonalization 0.005 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 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0143,-.8351,-.7866;-.4131,-2.0275,-.2054;.3595,.0963,.1955;1.2028,-1.1395,-1.5463;-.9845,-.2305,-1.6405;-2.0034,.6611,-.9746;3.3209,-2.5737,.0858;2.075,.021,1.8524;-1.1673,3.8977,-.3458;-4.2758,-.555,1.2;3.3158,-1.6244,-.1159;2.5259,-1.4536,-.6977;-2.6593,1.2996,-.5087;-2.1198,2.098,-.161;3.168,-1.0692,.8218;-3.0627,.8164,.2982;-1.307,3.2701,.3728;-.4266,2.9312,.5741;2.952,-.3786,1.9403;3.5685,.3655,1.9771;-3.6575,.1145,1.5155;-4.2089,.749,1.9886;-1.4116,-.8575,-2.2347; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1629 GEPOL Volume 1056.6709 GEPOL Surface-area 807.2530 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16123725 659.73284894 -1441.89408619 -2385.58183008 943.68774389 -0.15101702 -1559.39085713 777.22961988 2.00634512 46.000021848905 46.000021848905 92.000043697810 -49.262194262433 -4.186896903537 -53.449091165970 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9986 -681.6417 -681.5121 -532.4795 -531.6952 -531.6907 -531.0681 -531.0595 -530.3914 -192.0893 -35.6851 -34.4599 -34.2891 -32.8236 -32.1728 -31.5559 -31.0282 -30.8623 -30.1427 -18.1228 -17.9092 -17.4533 -17.3987 -17.3166 -17.1085 -16.5893 -16.5568 -16.0492 -15.3064 -15.1168 -14.0264 -13.8208 -13.2367 -13.0922 -12.9458 -12.8279 -12.7395 -12.3793 -12.1869 -12.0110 -11.6054 -11.4781 -11.3042 -10.9867 -10.7892 -10.3070 2.9662 3.3212 3.8552 4.2423 4.5138 5.5329 6.0325 6.0852 6.4301 6.6525 7.1381 8.0962 8.9269 9.1822 9.7220 9.9499 10.2608 12.2651 12.8978 13.3055 14.8479 20.9643 21.0858 21.6590 22.1508 22.7737 23.3227 23.5749 23.7134 24.1421 24.8792 25.4819 25.5329 25.6242 26.2155 26.4552 26.6930 27.4181 27.7335 28.2255 28.9227 29.4512 30.2278 30.5637 30.6796 31.0538 31.4206 31.5156 31.8427 31.9913 32.1632 32.4316 32.6804 33.4022 33.6448 33.9796 34.6836 34.8660 35.0330 35.4780 35.9912 36.4281 36.5215 37.4060 37.9370 39.2310 40.1861 40.3553 42.4381 44.7492 45.6790 45.7825 45.9918 46.4708 46.5840 46.7428 47.0902 47.2552 47.3406 47.4034 47.7236 47.8481 47.8592 48.1111 48.6187 48.7870 48.9186 49.0790 49.2858 49.8051 50.0867 50.3983 51.5587 51.7083 52.3866 52.5862 53.4607 56.1901 62.7570 64.5276 64.6565 64.9085 65.4095 66.4067 67.1565 67.9674 70.5890 71.6770 72.0459 72.1851 73.1656 73.9051 75.6450 78.0443 78.6402 79.4075 82.9335 86.7339 88.7120 89.0333 270.4590 687.3689 688.4302 690.7663 694.2277 696.2575 698.0821 889.8488 890.3729 898.2378 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704587 -0.398160 -0.407860 -0.433456 -0.762871 0.532706 0.526980 0.499778 0.487734 0.487425 -0.839190 0.534056 -0.900485 0.510748 0.536998 0.512593 -0.856252 0.485406 -0.844802 0.505514 -0.856339 0.487493 0.487397 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2954 9.3982 9.4079 9.4335 8.7629 0.4673 0.4730 0.5002 0.5123 0.5126 8.8392 0.4659 8.9005 0.4893 0.4630 0.4874 8.8563 0.5146 8.8448 0.4945 8.8563 0.5125 0.5126 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7046 -0.3982 -0.4079 -0.4335 -0.7629 0.5327 0.5270 0.4998 0.4877 0.4874 -0.8392 0.5341 -0.9005 0.5107 0.5370 0.5126 -0.8563 0.4854 -0.8448 0.5055 -0.8563 0.4875 0.4874 3.6505 1.0081 0.9871 0.9719 1.8848 0.7406 0.7120 0.7472 0.7470 0.7473 1.7850 0.7392 1.6944 0.7654 0.7225 0.7633 1.7253 0.7517 1.7585 0.7312 1.7255 0.7473 0.7438 3.6505 1.0081 0.9871 0.9719 1.8848 0.7406 0.7120 0.7472 0.7470 0.7473 1.7850 0.7392 1.6944 0.7654 0.7225 0.7633 1.7253 0.7517 1.7585 0.7312 1.7255 0.7473 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9760 0.9141 0.7787 0.9069 0.1516 0.2061 0.7333 0.5270 0.7114 0.7174 0.7477 0.7479 0.5811 0.4397 0.5495 0.5486 0.2147 0.2838 0.2137 0.7463 0.7310 0.7477 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007495203 -782.098921565306 -3.91464 4.21065 0.29601 9.37467 -7.66696 1.70771 6.59979 -4.97855 1.62124 2.37325 6.03233 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.014,-.8354,-.7868;-.4133,-2.028,-.2061;.3588,.0958,.1956;1.2026,-1.1392,-1.5465;-.9848,-.2307,-1.6406;-2.0039,.6597,-.9736;3.3226,-2.5719,.084;2.0729,.0191,1.8543;-1.167,3.8981,-.3475;-4.2735,-.5548,1.2011;3.316,-1.6224,-.1164;2.5259,-1.452,-.6983;-2.6593,1.2998,-.5094;-2.1188,2.0976,-.1622;3.1672,-1.0687,.8222;-3.0648,.8184,.2976;-1.3069,3.2704,.3711;-.4264,2.9316,.5724;2.95,-.3805,1.942;3.5663,.3635,1.9796;-3.6549,.1145,1.5164;-4.2058,.7482,1.9911;-1.4118,-.8575,-2.235; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.7640219928 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 2.138e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.014,-.8354,-.7868;-.4133,-2.028,-.2061;.3588,.0958,.1956;1.2026,-1.1392,-1.5465;-.9848,-.2307,-1.6406;-2.0039,.6597,-.9736;3.3226,-2.5719,.084;2.0729,.0191,1.8543;-1.167,3.8981,-.3475;-4.2735,-.5548,1.2011;3.316,-1.6224,-.1164;2.5259,-1.452,-.6983;-2.6593,1.2998,-.5094;-2.1188,2.0976,-.1622;3.1672,-1.0687,.8222;-3.0648,.8184,.2976;-1.3069,3.2704,.3711;-.4264,2.9316,.5724;2.95,-.3805,1.942;3.5663,.3635,1.9796;-3.6549,.1145,1.5164;-4.2058,.7482,1.9911;-1.4118,-.8575,-2.235; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1629 GEPOL Volume 1056.7237 GEPOL Surface-area 807.2621 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16118729 659.76402199 -1441.92520928 -2385.64445741 943.71924813 -0.15104585 -1559.39017904 777.22899175 2.00634587 46.000020400432 46.000020400432 92.000040800863 -49.262306100309 -4.186905420338 -53.449211520647 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9986 -681.6430 -681.5107 -532.4744 -531.6908 -531.6891 -531.0682 -531.0570 -530.3909 -192.0909 -35.6856 -34.4605 -34.2893 -32.8210 -32.1722 -31.5550 -31.0282 -30.8622 -30.1429 -18.1219 -17.9066 -17.4526 -17.3985 -17.3165 -17.1083 -16.5893 -16.5564 -16.0494 -15.3066 -15.1170 -14.0249 -13.8202 -13.2366 -13.0918 -12.9454 -12.8276 -12.7387 -12.3778 -12.1871 -12.0113 -11.6056 -11.4769 -11.3038 -10.9863 -10.7897 -10.3076 2.9667 3.3214 3.8554 4.2428 4.5140 5.5338 6.0332 6.0847 6.4309 6.6539 7.1378 8.0966 8.9265 9.1815 9.7216 9.9476 10.2654 12.2658 12.8964 13.3047 14.8477 20.9646 21.0890 21.6616 22.1530 22.7702 23.3208 23.5757 23.7130 24.1414 24.8799 25.4828 25.5340 25.6265 26.2146 26.4528 26.6926 27.4176 27.7352 28.2280 28.9233 29.4510 30.2291 30.5645 30.6800 31.0534 31.4209 31.5142 31.8429 31.9904 32.1644 32.4321 32.6811 33.4021 33.6457 33.9817 34.6838 34.8662 35.0357 35.4754 35.9897 36.4243 36.5222 37.4048 37.9361 39.2295 40.1935 40.3545 42.4380 44.7492 45.6802 45.7841 45.9924 46.4707 46.5851 46.7436 47.0911 47.2562 47.3409 47.4008 47.7251 47.8481 47.8593 48.1116 48.6226 48.7871 48.9217 49.0798 49.2863 49.8044 50.0844 50.4006 51.5580 51.7074 52.3871 52.5885 53.4575 56.1869 62.7563 64.5282 64.6586 64.9110 65.4089 66.4065 67.1568 67.9698 70.5909 71.6803 72.0480 72.1861 73.1645 73.9044 75.6503 78.0387 78.6425 79.4050 82.9322 86.7331 88.7112 89.0333 270.4570 687.3716 688.4340 690.7684 694.2266 696.2619 698.0863 889.8491 890.3732 898.2383 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704553 -0.398132 -0.407874 -0.433435 -0.762858 0.532739 0.526943 0.499796 0.487732 0.487412 -0.839219 0.534042 -0.900500 0.510740 0.537027 0.512587 -0.856253 0.485408 -0.844750 0.505493 -0.856317 0.487467 0.487399 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2954 9.3981 9.4079 9.4334 8.7629 0.4673 0.4731 0.5002 0.5123 0.5126 8.8392 0.4660 8.9005 0.4893 0.4630 0.4874 8.8563 0.5146 8.8447 0.4945 8.8563 0.5125 0.5126 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7046 -0.3981 -0.4079 -0.4334 -0.7629 0.5327 0.5269 0.4998 0.4877 0.4874 -0.8392 0.5340 -0.9005 0.5107 0.5370 0.5126 -0.8563 0.4854 -0.8447 0.5055 -0.8563 0.4875 0.4874 3.6506 1.0081 0.9871 0.9719 1.8848 0.7405 0.7120 0.7472 0.7470 0.7473 1.7850 0.7392 1.6944 0.7654 0.7225 0.7634 1.7253 0.7517 1.7586 0.7312 1.7255 0.7473 0.7438 3.6506 1.0081 0.9871 0.9719 1.8848 0.7405 0.7120 0.7472 0.7470 0.7473 1.7850 0.7392 1.6944 0.7654 0.7225 0.7634 1.7253 0.7517 1.7586 0.7312 1.7255 0.7473 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9761 0.9141 0.7787 0.9069 0.1516 0.2061 0.7333 0.5269 0.7114 0.7174 0.7477 0.7479 0.5811 0.4396 0.5495 0.5486 0.2147 0.2838 0.2137 0.7463 0.7310 0.7478 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007495488 -782.098869862175 -3.91206 4.20797 0.29591 9.37635 -7.66839 1.70796 6.60345 -4.97918 1.62427 2.37548 6.03800 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0126,-.8353,-.7877;-.4146,-2.0283,-.2076;.3567,.0956,.1952;1.2015,-1.1382,-1.5472;-.986,-.2306,-1.6417;-2.0052,.6606,-.9766;3.3314,-2.5656,.0777;2.0655,.0116,1.8605;-1.1666,3.8982,-.3541;-4.2672,-.5547,1.2072;3.3164,-1.6153,-.1184;2.5244,-1.4488,-.6989;-2.66,1.2995,-.5094;-2.119,2.0977,-.164;3.1643,-1.067,.8233;-3.0617,.817,.2989;-1.3058,3.2715,.3653;-.4253,2.932,.5655;2.9431,-.3873,1.9471;3.5584,.3572,1.9896;-3.6478,.1144,1.5209;-4.1974,.7488,1.996;-1.4127,-.8573,-2.2364; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.8663165750 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 2.141e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0126,-.8353,-.7877;-.4146,-2.0283,-.2076;.3567,.0956,.1952;1.2015,-1.1382,-1.5472;-.986,-.2306,-1.6417;-2.0052,.6606,-.9766;3.3314,-2.5656,.0777;2.0655,.0116,1.8605;-1.1666,3.8982,-.3541;-4.2672,-.5547,1.2072;3.3164,-1.6153,-.1184;2.5244,-1.4488,-.6989;-2.66,1.2995,-.5094;-2.119,2.0977,-.164;3.1643,-1.067,.8233;-3.0617,.817,.2989;-1.3058,3.2715,.3653;-.4253,2.932,.5655;2.9431,-.3873,1.9471;3.5584,.3572,1.9896;-3.6478,.1144,1.5209;-4.1974,.7488,1.996;-1.4127,-.8573,-2.2364; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1628 GEPOL Volume 1056.8576 GEPOL Surface-area 807.4044 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16119810 659.86631657 -1442.02751467 -2385.84946028 943.82194560 -0.15105091 -1559.39027222 777.22907412 2.00634578 46.000022175779 46.000022175779 92.000044351558 -49.262234785959 -4.186908521548 -53.449143307506 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0009 -681.6417 -681.5132 -532.4682 -531.6948 -531.6906 -531.0683 -531.0600 -530.3917 -192.0905 -35.6864 -34.4614 -34.2900 -32.8161 -32.1721 -31.5567 -31.0289 -30.8631 -30.1433 -18.1213 -17.9015 -17.4517 -17.3982 -17.3159 -17.1108 -16.5891 -16.5578 -16.0499 -15.3073 -15.1169 -14.0238 -13.8206 -13.2368 -13.0910 -12.9463 -12.8275 -12.7382 -12.3797 -12.1884 -12.0110 -11.6063 -11.4784 -11.3038 -10.9869 -10.7901 -10.3073 2.9669 3.3212 3.8557 4.2429 4.5140 5.5344 6.0335 6.0821 6.4326 6.6544 7.1380 8.0954 8.9281 9.1820 9.7207 9.9508 10.2581 12.2635 12.8988 13.3048 14.8473 20.9656 21.0945 21.6714 22.1538 22.7736 23.3212 23.5735 23.7108 24.1425 24.8766 25.4817 25.5321 25.6253 26.2138 26.4539 26.6909 27.4195 27.7375 28.2249 28.9222 29.4497 30.2319 30.5600 30.6798 31.0494 31.4208 31.5113 31.8426 31.9887 32.1670 32.4341 32.6810 33.4087 33.6473 33.9867 34.6854 34.8621 35.0407 35.4768 35.9839 36.4266 36.5256 37.4038 37.9300 39.2272 40.1865 40.3543 42.4438 44.7493 45.6830 45.7864 45.9917 46.4689 46.5843 46.7451 47.0884 47.2541 47.3383 47.3996 47.7244 47.8475 47.8593 48.1153 48.6208 48.7860 48.9208 49.0792 49.2854 49.8038 50.0904 50.3953 51.5593 51.7095 52.3856 52.5829 53.4601 56.1893 62.7546 64.5264 64.6570 64.9097 65.4124 66.4103 67.1606 67.9807 70.5882 71.6828 72.0491 72.1886 73.1575 73.9046 75.6617 78.0303 78.6484 79.4029 82.9341 86.7397 88.7116 89.0295 270.4580 687.3677 688.4360 690.7657 694.2292 696.2730 698.0788 889.8492 890.3736 898.2387 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704565 -0.398114 -0.407876 -0.433413 -0.762842 0.532652 0.526863 0.499849 0.487729 0.487416 -0.839422 0.534084 -0.900445 0.510704 0.537131 0.512645 -0.856265 0.485409 -0.844700 0.505486 -0.856316 0.487453 0.487407 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2954 9.3981 9.4079 9.4334 8.7628 0.4673 0.4731 0.5002 0.5123 0.5126 8.8394 0.4659 8.9004 0.4893 0.4629 0.4874 8.8563 0.5146 8.8447 0.4945 8.8563 0.5125 0.5126 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7046 -0.3981 -0.4079 -0.4334 -0.7628 0.5327 0.5269 0.4998 0.4877 0.4874 -0.8394 0.5341 -0.9004 0.5107 0.5371 0.5126 -0.8563 0.4854 -0.8447 0.5055 -0.8563 0.4875 0.4874 3.6505 1.0082 0.9871 0.9719 1.8848 0.7406 0.7121 0.7471 0.7470 0.7473 1.7847 0.7391 1.6945 0.7654 0.7223 0.7633 1.7253 0.7517 1.7587 0.7312 1.7256 0.7473 0.7438 3.6505 1.0082 0.9871 0.9719 1.8848 0.7406 0.7121 0.7471 0.7470 0.7473 1.7847 0.7391 1.6945 0.7654 0.7223 0.7633 1.7253 0.7517 1.7587 0.7312 1.7256 0.7473 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9761 0.9141 0.7787 0.9069 0.1516 0.2062 0.7333 0.5270 0.7115 0.7174 0.7477 0.7479 0.5810 0.4393 0.5496 0.5486 0.2147 0.2839 0.2137 0.7463 0.7310 0.7478 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007497122 -782.098879448912 -3.89659 4.19929 0.30270 9.37290 -7.66738 1.70552 6.61118 -4.98431 1.62687 2.37637 6.04026 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0126,-.8353,-.7877;-.4146,-2.0283,-.2076;.3567,.0956,.1952;1.2015,-1.1382,-1.5472;-.986,-.2306,-1.6417;-2.0052,.6606,-.9766;3.3314,-2.5656,.0777;2.0655,.0116,1.8605;-1.1666,3.8982,-.3541;-4.2672,-.5547,1.2072;3.3164,-1.6153,-.1184;2.5244,-1.4488,-.6989;-2.66,1.2995,-.5094;-2.119,2.0977,-.164;3.1643,-1.067,.8233;-3.0617,.817,.2989;-1.3058,3.2715,.3653;-.4253,2.932,.5655;2.9431,-.3873,1.9471;3.5584,.3572,1.9896;-3.6478,.1144,1.5209;-4.1974,.7488,1.996;-1.4127,-.8573,-2.2364; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.8663165750 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 2.141e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.068 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0126,-.8353,-.7877;-.4146,-2.0283,-.2076;.3567,.0956,.1952;1.2015,-1.1382,-1.5472;-.986,-.2306,-1.6417;-2.0052,.6606,-.9766;3.3314,-2.5656,.0777;2.0655,.0116,1.8605;-1.1666,3.8982,-.3541;-4.2672,-.5547,1.2072;3.3164,-1.6153,-.1184;2.5244,-1.4488,-.6989;-2.66,1.2995,-.5094;-2.119,2.0977,-.164;3.1643,-1.067,.8233;-3.0617,.817,.2989;-1.3058,3.2715,.3653;-.4253,2.932,.5655;2.9431,-.3873,1.9471;3.5584,.3572,1.9896;-3.6478,.1144,1.5209;-4.1974,.7488,1.996;-1.4127,-.8573,-2.2364; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1628 GEPOL Volume 1056.8576 GEPOL Surface-area 807.4044 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16121728 659.86631657 -1442.02753386 -2385.84919002 943.82165616 -0.15104787 -1559.39037495 777.22915767 2.00634570 46.000022171439 46.000022171439 92.000044342877 -49.262224889923 -4.186907355879 -53.449132245802 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9993 -681.6430 -681.5115 -532.4788 -531.6937 -531.6896 -531.0675 -531.0577 -530.3909 -192.0912 -35.6864 -34.4614 -34.2899 -32.8193 -32.1718 -31.5568 -31.0283 -30.8625 -30.1432 -18.1233 -17.9038 -17.4518 -17.3981 -17.3161 -17.1107 -16.5888 -16.5572 -16.0497 -15.3073 -15.1171 -14.0257 -13.8206 -13.2369 -13.0915 -12.9459 -12.8280 -12.7392 -12.3794 -12.1883 -12.0113 -11.6062 -11.4788 -11.3035 -10.9864 -10.7896 -10.3071 2.9667 3.3212 3.8558 4.2431 4.5141 5.5346 6.0338 6.0822 6.4317 6.6545 7.1381 8.0952 8.9273 9.1808 9.7204 9.9499 10.2583 12.2634 12.8985 13.3046 14.8471 20.9655 21.0935 21.6705 22.1538 22.7735 23.3207 23.5734 23.7104 24.1423 24.8764 25.4817 25.5318 25.6254 26.2139 26.4539 26.6908 27.4196 27.7373 28.2249 28.9221 29.4496 30.2318 30.5596 30.6790 31.0494 31.4213 31.5114 31.8425 31.9890 32.1671 32.4340 32.6808 33.4086 33.6473 33.9866 34.6854 34.8620 35.0400 35.4769 35.9840 36.4268 36.5254 37.4038 37.9297 39.2268 40.1865 40.3542 42.4432 44.7491 45.6813 45.7847 45.9910 46.4690 46.5845 46.7452 47.0883 47.2540 47.3375 47.3999 47.7247 47.8478 47.8596 48.1146 48.6211 48.7859 48.9210 49.0792 49.2843 49.8037 50.0897 50.3950 51.5590 51.7093 52.3853 52.5828 53.4603 56.1892 62.7544 64.5262 64.6572 64.9099 65.4124 66.4100 67.1601 67.9792 70.5880 71.6828 72.0494 72.1889 73.1576 73.9046 75.6597 78.0303 78.6488 79.4003 82.9341 86.7396 88.7113 89.0293 270.4574 687.3690 688.4336 690.7670 694.2299 696.2674 698.0796 889.8503 890.3738 898.2391 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704567 -0.398100 -0.407880 -0.433407 -0.762834 0.532638 0.526881 0.499876 0.487725 0.487405 -0.839498 0.534100 -0.900420 0.510720 0.537068 0.512605 -0.856267 0.485397 -0.844651 0.505495 -0.856284 0.487455 0.487409 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2954 9.3981 9.4079 9.4334 8.7628 0.4674 0.4731 0.5001 0.5123 0.5126 8.8395 0.4659 8.9004 0.4893 0.4629 0.4874 8.8563 0.5146 8.8447 0.4945 8.8563 0.5125 0.5126 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7046 -0.3981 -0.4079 -0.4334 -0.7628 0.5326 0.5269 0.4999 0.4877 0.4874 -0.8395 0.5341 -0.9004 0.5107 0.5371 0.5126 -0.8563 0.4854 -0.8447 0.5055 -0.8563 0.4875 0.4874 3.6505 1.0082 0.9871 0.9719 1.8848 0.7406 0.7121 0.7471 0.7470 0.7473 1.7845 0.7391 1.6945 0.7654 0.7224 0.7633 1.7253 0.7517 1.7588 0.7312 1.7256 0.7473 0.7438 3.6505 1.0082 0.9871 0.9719 1.8848 0.7406 0.7121 0.7471 0.7470 0.7473 1.7845 0.7391 1.6945 0.7654 0.7224 0.7633 1.7253 0.7517 1.7588 0.7312 1.7256 0.7473 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9761 0.9141 0.7786 0.9069 0.1517 0.2062 0.7332 0.5270 0.7115 0.7174 0.7477 0.7479 0.5809 0.4393 0.5496 0.5486 0.2147 0.2840 0.2137 0.7463 0.7310 0.7478 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007497122 -782.098898634478 -3.89659 4.19905 0.30246 9.37290 -7.66728 1.70562 6.61118 -4.98412 1.62706 2.37654 6.04067