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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2247,-.7582,.3066;-.9945,-1.2564,.7806;.4012,-1.0973,-1.0288;.1935,.6644,.4149;1.3358,-1.3101,1.0777;-1.2429,1.5261,.0007;2.6296,-1.3627,.6254;3.8901,-1.2794,-2.695;-2.7321,4.3231,1.3567;-3.7559,-.3415,-1.2936;3.6376,-1.4211,.2615;3.8934,-2.3559,.2451;-2.1213,1.9028,-.2322;-2.4323,2.5254,.5409;3.6435,-1.0824,-.7211;-2.7772,1.0991,-.3018;-2.8943,3.4082,1.6177;-3.8553,3.336,1.6739;3.6001,-.5761,-2.1012;2.6674,-.4465,-2.3138;-3.6307,-.0987,-.368;-3.072,-.7979,-.0037;1.3138,-1.0749,2.0132; 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 648.3686958160 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.991e-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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2247,-.7582,.3066;-.9945,-1.2564,.7806;.4012,-1.0973,-1.0288;.1935,.6644,.4149;1.3358,-1.3101,1.0777;-1.2429,1.5261,.0007;2.6296,-1.3627,.6254;3.8901,-1.2794,-2.695;-2.7321,4.3231,1.3567;-3.7559,-.3415,-1.2936;3.6376,-1.4211,.2615;3.8934,-2.3559,.2451;-2.1213,1.9028,-.2322;-2.4323,2.5254,.5409;3.6435,-1.0824,-.7211;-2.7772,1.0991,-.3018;-2.8943,3.4082,1.6177;-3.8553,3.336,1.6739;3.6001,-.5761,-2.1012;2.6674,-.4465,-2.3138;-3.6307,-.0987,-.368;-3.072,-.7979,-.0037;1.3138,-1.0749,2.0132; 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 1625 GEPOL Volume 1055.9437 GEPOL Surface-area 796.4745 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16323620 648.36869582 -1430.53193201 -2362.97351942 932.44158741 -0.14523603 -1559.39496846 777.23173226 2.00634496 46.000021959921 46.000021959921 92.000043919843 -49.262646827729 -4.187073876748 -53.449720704477 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 -681.9511 -681.6458 -681.6282 -532.0342 -532.0331 -531.2212 -531.2204 -531.1979 -530.6776 -192.1979 -35.7192 -34.4656 -34.3536 -32.4673 -32.4352 -31.1864 -31.1070 -30.9822 -30.4078 -17.9354 -17.6782 -17.6268 -17.5861 -17.3124 -16.7143 -16.7002 -16.6919 -16.1325 -15.3709 -15.1618 -13.9918 -13.7608 -13.1721 -13.1173 -12.9741 -12.9029 -12.7336 -12.4537 -12.2483 -12.0367 -11.6300 -11.4092 -11.1768 -11.0006 -10.9188 -10.5442 3.0533 3.2602 3.8407 4.2834 4.7710 5.4265 5.7542 5.9169 5.9722 7.4368 7.9485 8.0776 8.3291 9.2351 9.5899 9.8397 10.2812 12.2534 12.5718 13.6144 14.7997 20.6681 21.5041 21.9263 22.2890 22.6691 23.1542 23.6153 24.1115 24.7040 24.7414 25.3940 25.6380 25.8195 25.9523 26.3467 26.4651 27.5466 27.6929 28.3355 28.8288 29.5100 30.1480 30.4650 30.5592 31.0945 31.3153 31.6519 31.9274 32.1574 32.4004 32.4968 32.6829 33.1917 33.4542 33.8034 34.2071 34.6708 34.8934 35.4594 35.8535 36.3534 37.1908 37.6521 38.1781 38.6767 40.1889 41.2713 42.6658 44.8970 45.8559 46.1438 46.2558 46.4328 46.5613 46.7379 47.1712 47.2931 47.3996 47.6034 47.6707 47.6798 48.0355 48.1502 48.4153 48.5941 48.7953 48.8418 48.9812 49.4080 49.9645 50.0299 51.5243 51.8985 52.4725 53.0132 53.6548 56.0920 62.0161 64.7033 64.7346 65.0841 65.8965 66.0693 66.8913 68.3593 70.1355 71.5002 71.9219 72.1770 72.2915 73.3643 76.5301 77.2021 78.5747 80.5885 82.8014 87.1034 88.7061 88.9257 270.4937 687.5621 688.0346 691.3987 694.0351 697.1794 697.3189 889.8067 890.6648 898.4434 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 0.717802 -0.404741 -0.396011 -0.421559 -0.770197 0.521096 0.544869 0.491929 0.492297 0.491072 -0.858319 0.515960 -0.882026 0.521848 0.520539 0.519333 -0.852646 0.492057 -0.854723 0.489047 -0.859367 0.485939 0.495803 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 4.2822 9.4047 9.3960 9.4216 8.7702 0.4789 0.4551 0.5081 0.5077 0.5089 8.8583 0.4840 8.8820 0.4782 0.4795 0.4807 8.8526 0.5079 8.8547 0.5110 8.8594 0.5141 0.5042 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 0.7178 -0.4047 -0.3960 -0.4216 -0.7702 0.5211 0.5449 0.4919 0.4923 0.4911 -0.8583 0.5160 -0.8820 0.5218 0.5205 0.5193 -0.8526 0.4921 -0.8547 0.4890 -0.8594 0.4859 0.4958 3.6321 0.9957 1.0029 0.9911 1.8766 0.7516 0.7157 0.7436 0.7429 0.7444 1.7488 0.7236 1.7190 0.7516 0.7506 0.7534 1.7363 0.7432 1.7323 0.7515 1.7290 0.7636 0.7365 3.6321 0.9957 1.0029 0.9911 1.8766 0.7516 0.7157 0.7436 0.7429 0.7444 1.7488 0.7236 1.7190 0.7516 0.7506 0.7534 1.7363 0.7432 1.7323 0.7515 1.7290 0.7636 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9227 0.9564 0.8260 0.8630 0.1246 0.2484 0.7258 0.6213 0.4613 0.7438 0.7432 0.7451 0.7211 0.5191 0.5178 0.5200 0.2336 0.2308 0.2340 0.7434 0.7375 0.7233 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007385560 -782.100734781580 -1.11278 0.91201 -0.20077 6.26594 -5.39622 0.86972 -1.68087 0.86352 -0.81734 1.21027 3.07627 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2247,-.7576,.3048;-.9941,-1.2573,.7782;.4041,-1.0951,-1.0308;.1936,.6647,.4165;1.3349,-1.3093,1.0768;-1.2424,1.5262,.0036;2.6292,-1.3628,.6257;3.8891,-1.2855,-2.6934;-2.7369,4.3238,1.3544;-3.7567,-.3399,-1.2936;3.6373,-1.4169,.2613;3.8998,-2.3501,.2529;-2.1195,1.9044,-.2315;-2.4332,2.5239,.5429;3.6409,-1.0857,-.7237;-2.7751,1.1008,-.3081;-2.8928,3.409,1.6189;-3.8529,3.332,1.6808;3.6006,-.5784,-2.1034;2.6686,-.4471,-2.3174;-3.6304,-.0966,-.3683;-3.0773,-.7995,-.0027;1.3113,-1.076,2.0128; 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 648.3690792429 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.992e-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 0.010 sec Total time needed 0.016 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2247,-.7576,.3048;-.9941,-1.2573,.7782;.4041,-1.0951,-1.0308;.1936,.6647,.4165;1.3349,-1.3093,1.0768;-1.2424,1.5262,.0036;2.6292,-1.3628,.6257;3.8891,-1.2855,-2.6934;-2.7369,4.3238,1.3544;-3.7567,-.3399,-1.2936;3.6373,-1.4169,.2613;3.8998,-2.3501,.2529;-2.1195,1.9044,-.2315;-2.4332,2.5239,.5429;3.6409,-1.0857,-.7237;-2.7751,1.1008,-.3081;-2.8928,3.409,1.6189;-3.8529,3.332,1.6808;3.6006,-.5784,-2.1034;2.6686,-.4471,-2.3174;-3.6304,-.0966,-.3683;-3.0773,-.7995,-.0027;1.3113,-1.076,2.0128; 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 1622 GEPOL Volume 1055.9895 GEPOL Surface-area 796.4570 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16325217 648.36907924 -1430.53233141 -2362.98444035 932.45210894 -0.14521890 -1559.39579759 777.23254542 2.00634393 46.000021010371 46.000021010371 92.000042020743 -49.262679822414 -4.187081489520 -53.449761311934 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 -681.9510 -681.6494 -681.6315 -532.0385 -532.0331 -531.2212 -531.2201 -531.1998 -530.6686 -192.1971 -35.7188 -34.4674 -34.3561 -32.4659 -32.4354 -31.1876 -31.1070 -30.9834 -30.4034 -17.9354 -17.6792 -17.6283 -17.5872 -17.3115 -16.7138 -16.7025 -16.6921 -16.1303 -15.3708 -15.1633 -13.9918 -13.7580 -13.1692 -13.1163 -12.9754 -12.9041 -12.7343 -12.4531 -12.2510 -12.0404 -11.6330 -11.4057 -11.1755 -11.0032 -10.9203 -10.5382 3.0547 3.2604 3.8412 4.2835 4.7707 5.4270 5.7556 5.9161 5.9737 7.4363 7.9476 8.0772 8.3228 9.2302 9.5850 9.8404 10.2776 12.2528 12.5760 13.6166 14.7949 20.6814 21.5072 21.9343 22.2902 22.6650 23.1568 23.6116 24.1013 24.7010 24.7306 25.4070 25.6385 25.8160 25.9519 26.3509 26.4658 27.5471 27.6917 28.3285 28.8211 29.5120 30.1443 30.4660 30.5612 31.0910 31.3050 31.6501 31.9330 32.1529 32.3978 32.4985 32.6849 33.1894 33.4511 33.8089 34.2100 34.6698 34.8946 35.4532 35.8527 36.3499 37.1802 37.6512 38.1792 38.6646 40.1727 41.2876 42.6627 44.9211 45.8432 46.1375 46.2521 46.4299 46.5671 46.7223 47.1693 47.2890 47.3934 47.6015 47.6684 47.6790 48.0320 48.1435 48.4204 48.5965 48.8000 48.8197 48.9880 49.4126 49.9634 50.0394 51.5365 51.8968 52.4719 53.0172 53.6562 56.0924 62.0055 64.7057 64.7381 65.0854 65.9056 66.0837 66.8918 68.3847 70.1395 71.4967 71.9237 72.1750 72.3046 73.3689 76.5164 77.2002 78.5647 80.5959 82.7993 87.1255 88.6847 88.9208 270.4989 687.5569 688.0341 691.3877 694.0507 697.1712 697.3251 889.8049 890.6573 898.4462 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 0.717769 -0.404788 -0.396026 -0.421537 -0.770059 0.521090 0.544834 0.491920 0.492325 0.491080 -0.858457 0.515999 -0.882085 0.521870 0.520482 0.519426 -0.852665 0.492022 -0.854608 0.489006 -0.859258 0.485939 0.495723 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 4.2822 9.4048 9.3960 9.4215 8.7701 0.4789 0.4552 0.5081 0.5077 0.5089 8.8585 0.4840 8.8821 0.4781 0.4795 0.4806 8.8527 0.5080 8.8546 0.5110 8.8593 0.5141 0.5043 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 0.7178 -0.4048 -0.3960 -0.4215 -0.7701 0.5211 0.5448 0.4919 0.4923 0.4911 -0.8585 0.5160 -0.8821 0.5219 0.5205 0.5194 -0.8527 0.4920 -0.8546 0.4890 -0.8593 0.4859 0.4957 3.6321 0.9956 1.0030 0.9911 1.8766 0.7516 0.7157 0.7436 0.7429 0.7444 1.7484 0.7235 1.7189 0.7515 0.7507 0.7533 1.7363 0.7432 1.7324 0.7515 1.7291 0.7635 0.7366 3.6321 0.9956 1.0030 0.9911 1.8766 0.7516 0.7157 0.7436 0.7429 0.7444 1.7484 0.7235 1.7189 0.7515 0.7507 0.7533 1.7363 0.7432 1.7324 0.7515 1.7291 0.7635 0.7366 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9230 0.9564 0.8259 0.8630 0.1248 0.2485 0.7259 0.6212 0.4612 0.7438 0.7432 0.7450 0.7211 0.5189 0.5178 0.5201 0.2335 0.2310 0.2339 0.7434 0.7376 0.7236 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007384111 -782.100764190284 -1.12646 0.91129 -0.21517 6.24938 -5.39835 0.85103 -1.66522 0.85708 -0.80815 1.19317 3.03281 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2246,-.757,.3037;-.994,-1.258,.7761;.4055,-1.0928,-1.0321;.1926,.6651,.4176;1.3346,-1.3087,1.0758;-1.243,1.5253,.0039;2.6285,-1.3604,.6241;3.8878,-1.2945,-2.6917;-2.7405,4.324,1.3571;-3.755,-.3368,-1.2965;3.6378,-1.4129,.2625;3.9033,-2.3452,.2565;-2.1198,1.904,-.2316;-2.4297,2.5298,.5393;3.6445,-1.0812,-.7223;-2.7775,1.1015,-.301;-2.8918,3.4079,1.6199;-3.8513,3.327,1.6847;3.6009,-.5831,-2.1058;2.669,-.4514,-2.3202;-3.6318,-.0961,-.3702;-3.0811,-.8007,-.0043;1.3099,-1.0772,2.0122; 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 648.3504069278 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.990e-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 0.012 sec Total time needed 0.032 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2246,-.757,.3037;-.994,-1.258,.7761;.4055,-1.0928,-1.0321;.1926,.6651,.4176;1.3346,-1.3087,1.0758;-1.243,1.5253,.0039;2.6285,-1.3604,.6241;3.8878,-1.2945,-2.6917;-2.7405,4.324,1.3571;-3.755,-.3368,-1.2965;3.6378,-1.4129,.2625;3.9033,-2.3452,.2565;-2.1198,1.904,-.2316;-2.4297,2.5298,.5393;3.6445,-1.0812,-.7223;-2.7775,1.1015,-.301;-2.8918,3.4079,1.6199;-3.8513,3.327,1.6847;3.6009,-.5831,-2.1058;2.669,-.4514,-2.3202;-3.6318,-.0961,-.3702;-3.0811,-.8007,-.0043;1.3099,-1.0772,2.0122; 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 1624 GEPOL Volume 1056.2472 GEPOL Surface-area 796.6659 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16323632 648.35040693 -1430.51364325 -2362.95184549 932.43820224 -0.14516225 -1559.39612414 777.23288782 2.00634346 46.000020880944 46.000020880944 92.000041761888 -49.262709273833 -4.187080679738 -53.449789953571 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 -681.9522 -681.6457 -681.6334 -532.0367 -532.0315 -531.2216 -531.2196 -531.2023 -530.6703 -192.1972 -35.7188 -34.4683 -34.3559 -32.4650 -32.4327 -31.1883 -31.1055 -30.9842 -30.4042 -17.9353 -17.6796 -17.6301 -17.5879 -17.3123 -16.7146 -16.7024 -16.6917 -16.1303 -15.3705 -15.1639 -13.9923 -13.7578 -13.1710 -13.1171 -12.9752 -12.9023 -12.7334 -12.4517 -12.2510 -12.0418 -11.6334 -11.4056 -11.1749 -10.9999 -10.9208 -10.5385 3.0545 3.2597 3.8414 4.2842 4.7713 5.4286 5.7560 5.9148 5.9745 7.4367 7.9478 8.0737 8.3204 9.2234 9.5874 9.8375 10.2852 12.2514 12.5746 13.6201 14.7939 20.6766 21.5139 21.9306 22.2922 22.6653 23.1570 23.6090 24.0939 24.6982 24.7402 25.4052 25.6415 25.8118 25.9522 26.3478 26.4639 27.5386 27.6912 28.3250 28.8231 29.5115 30.1429 30.4626 30.5530 31.0912 31.3085 31.6506 31.9292 32.1504 32.4009 32.4996 32.6904 33.1943 33.4521 33.8084 34.2105 34.6705 34.8983 35.4621 35.8593 36.3478 37.1817 37.6517 38.1811 38.6621 40.1504 41.2924 42.6578 44.9294 45.8421 46.1360 46.2571 46.4271 46.5690 46.7215 47.1688 47.2877 47.3966 47.6029 47.6664 47.6786 48.0370 48.1428 48.4198 48.5932 48.8002 48.8146 48.9794 49.4098 49.9647 50.0353 51.5424 51.8957 52.4714 53.0140 53.6635 56.0889 62.0039 64.7099 64.7302 65.0776 65.9071 66.0860 66.8922 68.3758 70.1458 71.5226 71.9312 72.1720 72.2918 73.3690 76.5247 77.2179 78.5688 80.5980 82.7965 87.1303 88.6802 88.9214 270.4982 687.5571 688.0347 691.3791 694.0310 697.1753 697.3198 889.8057 890.6577 898.4478 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 0.717736 -0.404774 -0.396022 -0.421546 -0.770058 0.521108 0.544938 0.491933 0.492341 0.491098 -0.858546 0.516014 -0.882160 0.521839 0.520462 0.519479 -0.852643 0.491961 -0.854661 0.488985 -0.859206 0.485986 0.495736 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 4.2823 9.4048 9.3960 9.4215 8.7701 0.4789 0.4551 0.5081 0.5077 0.5089 8.8585 0.4840 8.8822 0.4782 0.4795 0.4805 8.8526 0.5080 8.8547 0.5110 8.8592 0.5140 0.5043 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 0.7177 -0.4048 -0.3960 -0.4215 -0.7701 0.5211 0.5449 0.4919 0.4923 0.4911 -0.8585 0.5160 -0.8822 0.5218 0.5205 0.5195 -0.8526 0.4920 -0.8547 0.4890 -0.8592 0.4860 0.4957 3.6321 0.9956 1.0031 0.9911 1.8765 0.7516 0.7156 0.7436 0.7429 0.7444 1.7483 0.7235 1.7188 0.7516 0.7508 0.7532 1.7363 0.7433 1.7324 0.7516 1.7291 0.7633 0.7366 3.6321 0.9956 1.0031 0.9911 1.8765 0.7516 0.7156 0.7436 0.7429 0.7444 1.7483 0.7235 1.7188 0.7516 0.7508 0.7532 1.7363 0.7433 1.7324 0.7516 1.7291 0.7633 0.7366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9233 0.9563 0.8257 0.8630 0.1249 0.2486 0.7259 0.6211 0.4610 0.7438 0.7431 0.7450 0.7210 0.5190 0.5178 0.5201 0.2335 0.2310 0.2337 0.7434 0.7375 0.7238 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007383239 -782.100753109569 -1.12675 0.91136 -0.21539 6.24557 -5.39322 0.85235 -1.65052 0.85597 -0.79455 1.18499 3.01202 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2248,-.7567,.3045;-.9942,-1.2566,.7767;.404,-1.0934,-1.0312;.1925,.6657,.4161;1.3354,-1.3085,1.0761;-1.2425,1.5266,.0029;2.6292,-1.3582,.6246;3.8892,-1.295,-2.6935;-2.7375,4.322,1.3579;-3.7581,-.3372,-1.2969;3.6385,-1.4119,.2634;3.9029,-2.3443,.2567;-2.1203,1.9047,-.2304;-2.4323,2.5242,.5447;3.6457,-1.0796,-.7213;-2.7759,1.101,-.3048;-2.893,3.407,1.6222;-3.853,3.3296,1.6838;3.6008,-.5855,-2.1063;2.6687,-.4551,-2.3206;-3.6324,-.0947,-.3714;-3.0791,-.7975,-.0063;1.311,-1.0765,2.0123; 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 648.3318398897 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.989e-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 0.010 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2248,-.7567,.3045;-.9942,-1.2566,.7767;.404,-1.0934,-1.0312;.1925,.6657,.4161;1.3354,-1.3085,1.0761;-1.2425,1.5266,.0029;2.6292,-1.3582,.6246;3.8892,-1.295,-2.6935;-2.7375,4.322,1.3579;-3.7581,-.3372,-1.2969;3.6385,-1.4119,.2634;3.9029,-2.3443,.2567;-2.1203,1.9047,-.2304;-2.4323,2.5242,.5447;3.6457,-1.0796,-.7213;-2.7759,1.101,-.3048;-2.893,3.407,1.6222;-3.853,3.3296,1.6838;3.6008,-.5855,-2.1063;2.6687,-.4551,-2.3206;-3.6324,-.0947,-.3714;-3.0791,-.7975,-.0063;1.311,-1.0765,2.0123; 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 1621 GEPOL Volume 1056.0328 GEPOL Surface-area 796.4794 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16325720 648.33183989 -1430.49509709 -2362.90950637 932.41440928 -0.14513878 -1559.39691981 777.23366261 2.00634249 46.000020468652 46.000020468652 92.000040937304 -49.262803297015 -4.187089573529 -53.449892870544 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 -681.9510 -681.6517 -681.6287 -532.0393 -532.0334 -531.2208 -531.2191 -531.1966 -530.6738 -192.1970 -35.7199 -34.4669 -34.3557 -32.4666 -32.4347 -31.1883 -31.1049 -30.9840 -30.4074 -17.9361 -17.6799 -17.6322 -17.5893 -17.3128 -16.7143 -16.7021 -16.6910 -16.1322 -15.3713 -15.1632 -13.9925 -13.7591 -13.1714 -13.1164 -12.9757 -12.9012 -12.7335 -12.4542 -12.2497 -12.0387 -11.6318 -11.4084 -11.1762 -10.9987 -10.9200 -10.5430 3.0545 3.2601 3.8417 4.2835 4.7721 5.4285 5.7556 5.9149 5.9743 7.4374 7.9472 8.0723 8.3260 9.2273 9.5868 9.8429 10.2868 12.2507 12.5714 13.6177 14.7975 20.6770 21.5110 21.9271 22.2869 22.6678 23.1544 23.6088 24.0976 24.7007 24.7320 25.4064 25.6387 25.8144 25.9532 26.3449 26.4602 27.5442 27.6905 28.3292 28.8268 29.5117 30.1440 30.4624 30.5519 31.0913 31.3112 31.6522 31.9318 32.1535 32.3983 32.4958 32.6911 33.1899 33.4538 33.8048 34.2109 34.6688 34.8980 35.4613 35.8591 36.3536 37.1907 37.6569 38.1816 38.6663 40.1631 41.2829 42.6582 44.9093 45.8522 46.1441 46.2544 46.4323 46.5651 46.7342 47.1713 47.2895 47.3956 47.6054 47.6683 47.6790 48.0334 48.1451 48.4134 48.5940 48.7978 48.8330 48.9786 49.4097 49.9685 50.0330 51.5326 51.8967 52.4726 53.0145 53.6563 56.0914 62.0140 64.7060 64.7326 65.0857 65.9032 66.0740 66.8927 68.3680 70.1425 71.5193 71.9290 72.1746 72.3010 73.3689 76.5320 77.2104 78.5785 80.5958 82.7993 87.1096 88.6975 88.9268 270.4978 687.5586 688.0338 691.3927 694.0250 697.1821 697.3145 889.8081 890.6613 898.4426 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 0.717745 -0.404724 -0.395991 -0.421578 -0.770074 0.521106 0.544977 0.491888 0.492286 0.491081 -0.858591 0.516012 -0.882153 0.521835 0.520540 0.519428 -0.852640 0.492031 -0.854701 0.488981 -0.859177 0.485944 0.495775 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 4.2823 9.4047 9.3960 9.4216 8.7701 0.4789 0.4550 0.5081 0.5077 0.5089 8.8586 0.4840 8.8822 0.4782 0.4795 0.4806 8.8526 0.5080 8.8547 0.5110 8.8592 0.5141 0.5042 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 0.7177 -0.4047 -0.3960 -0.4216 -0.7701 0.5211 0.5450 0.4919 0.4923 0.4911 -0.8586 0.5160 -0.8822 0.5218 0.5205 0.5194 -0.8526 0.4920 -0.8547 0.4890 -0.8592 0.4859 0.4958 3.6321 0.9957 1.0031 0.9910 1.8766 0.7516 0.7155 0.7436 0.7429 0.7444 1.7483 0.7235 1.7188 0.7516 0.7507 0.7533 1.7363 0.7432 1.7323 0.7516 1.7292 0.7634 0.7365 3.6321 0.9957 1.0031 0.9910 1.8766 0.7516 0.7155 0.7436 0.7429 0.7444 1.7483 0.7235 1.7188 0.7516 0.7507 0.7533 1.7363 0.7432 1.7323 0.7516 1.7292 0.7634 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9233 0.9564 0.8257 0.8630 0.1250 0.2486 0.7258 0.6211 0.4609 0.7438 0.7432 0.7450 0.7210 0.5191 0.5178 0.5201 0.2335 0.2308 0.2338 0.7434 0.7375 0.7238 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007383209 -782.100776442200 -1.11997 0.91189 -0.20808 6.24228 -5.39170 0.85058 -1.65568 0.85608 -0.79961 1.18582 3.01410 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2253,-.7558,.3041;-.994,-1.2565,.7748;.4048,-1.0912,-1.0317;.1921,.6665,.4165;1.3359,-1.3078,1.0757;-1.2425,1.5263,.0042;2.6304,-1.3551,.6268;3.889,-1.302,-2.6954;-2.7419,4.3219,1.3587;-3.7586,-.3344,-1.3002;3.6394,-1.4061,.2638;3.9094,-2.3371,.2658;-2.1199,1.9051,-.2296;-2.4323,2.5238,.5459;3.6419,-1.0843,-.7243;-2.7759,1.1019,-.3051;-2.8921,3.4063,1.6242;-3.8516,3.3246,1.6903;3.6022,-.591,-2.1093;2.6705,-.4585,-2.3242;-3.6344,-.092,-.3745;-3.0832,-.7957,-.0081;1.3104,-1.0772,2.0122; 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 648.2799017118 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.991e-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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2253,-.7558,.3041;-.994,-1.2565,.7748;.4048,-1.0912,-1.0317;.1921,.6665,.4165;1.3359,-1.3078,1.0757;-1.2425,1.5263,.0042;2.6304,-1.3551,.6268;3.889,-1.302,-2.6954;-2.7419,4.3219,1.3587;-3.7586,-.3344,-1.3002;3.6394,-1.4061,.2638;3.9094,-2.3371,.2658;-2.1199,1.9051,-.2296;-2.4323,2.5238,.5459;3.6419,-1.0843,-.7243;-2.7759,1.1019,-.3051;-2.8921,3.4063,1.6242;-3.8516,3.3246,1.6903;3.6022,-.591,-2.1093;2.6705,-.4585,-2.3242;-3.6344,-.092,-.3745;-3.0832,-.7957,-.0081;1.3104,-1.0772,2.0122; 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 1625 GEPOL Volume 1056.1056 GEPOL Surface-area 796.5907 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16316769 648.27990171 -1430.44306941 -2362.81017811 932.36710870 -0.14519101 -1559.39633947 777.23317178 2.00634301 46.000019710777 46.000019710777 92.000039421553 -49.262939190065 -4.187099935347 -53.450039125412 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 -681.9529 -681.6420 -681.6296 -532.0308 -532.0289 -531.2180 -531.2168 -531.2033 -530.6755 -192.1973 -35.7198 -34.4671 -34.3528 -32.4653 -32.4316 -31.1873 -31.1057 -30.9836 -30.4089 -17.9359 -17.6781 -17.6304 -17.5879 -17.3112 -16.7157 -16.6997 -16.6911 -16.1320 -15.3701 -15.1624 -13.9916 -13.7563 -13.1680 -13.1156 -12.9751 -12.9014 -12.7324 -12.4537 -12.2478 -12.0376 -11.6299 -11.4075 -11.1754 -11.0024 -10.9205 -10.5440 3.0560 3.2601 3.8407 4.2819 4.7726 5.4298 5.7558 5.9123 5.9734 7.4370 7.9461 8.0677 8.3282 9.2350 9.5914 9.8454 10.2809 12.2489 12.5707 13.6140 14.7986 20.6823 21.5080 21.9371 22.2949 22.6665 23.1584 23.6055 24.0917 24.7026 24.7311 25.4127 25.6427 25.8117 25.9526 26.3496 26.4600 27.5393 27.6829 28.3226 28.8253 29.5122 30.1431 30.4627 30.5521 31.0909 31.3042 31.6493 31.9311 32.1551 32.3988 32.4955 32.6907 33.1891 33.4555 33.8026 34.2175 34.6704 34.8993 35.4632 35.8571 36.3544 37.1951 37.6475 38.1796 38.6578 40.1525 41.2845 42.6544 44.9028 45.8569 46.1505 46.2563 46.4359 46.5642 46.7405 47.1735 47.2898 47.3952 47.6051 47.6673 47.6813 48.0299 48.1433 48.4098 48.5937 48.7960 48.8410 48.9921 49.4131 49.9654 50.0387 51.5260 51.9012 52.4760 53.0121 53.6605 56.0921 62.0149 64.7032 64.7435 65.0806 65.9050 66.0682 66.8941 68.3907 70.1406 71.5329 71.9255 72.1742 72.2991 73.3667 76.5238 77.2237 78.5851 80.6051 82.8005 87.1016 88.7036 88.9284 270.4993 687.5567 688.0320 691.3907 694.0477 697.1909 697.3311 889.8091 890.6668 898.4404 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 0.717689 -0.404687 -0.395927 -0.421619 -0.770107 0.521106 0.544940 0.491888 0.492313 0.491128 -0.858601 0.515967 -0.882189 0.521823 0.520614 0.519396 -0.852639 0.491983 -0.854690 0.488953 -0.859127 0.485968 0.495816 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 4.2823 9.4047 9.3959 9.4216 8.7701 0.4789 0.4551 0.5081 0.5077 0.5089 8.8586 0.4840 8.8822 0.4782 0.4794 0.4806 8.8526 0.5080 8.8547 0.5110 8.8591 0.5140 0.5042 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 0.7177 -0.4047 -0.3959 -0.4216 -0.7701 0.5211 0.5449 0.4919 0.4923 0.4911 -0.8586 0.5160 -0.8822 0.5218 0.5206 0.5194 -0.8526 0.4920 -0.8547 0.4890 -0.8591 0.4860 0.4958 3.6322 0.9956 1.0031 0.9910 1.8766 0.7516 0.7156 0.7436 0.7429 0.7444 1.7482 0.7236 1.7188 0.7516 0.7506 0.7533 1.7363 0.7432 1.7322 0.7516 1.7292 0.7632 0.7365 3.6322 0.9956 1.0031 0.9910 1.8766 0.7516 0.7156 0.7436 0.7429 0.7444 1.7482 0.7236 1.7188 0.7516 0.7506 0.7533 1.7363 0.7432 1.7322 0.7516 1.7292 0.7632 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9236 0.9565 0.8254 0.8629 0.1251 0.2486 0.7258 0.6209 0.4609 0.7439 0.7432 0.7450 0.7211 0.5190 0.5179 0.5201 0.2335 0.2308 0.2338 0.7434 0.7376 0.7240 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007381087 -782.100715259709 -1.12574 0.91189 -0.21384 6.22778 -5.38940 0.83838 -1.64266 0.85737 -0.78529 1.16846 2.96998 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2251,-.755,.3032;-.9935,-1.2561,.7749;.4055,-1.0902,-1.0327;.1928,.6673,.4169;1.3358,-1.3066,1.0747;-1.2424,1.5258,.0064;2.6304,-1.3525,.6255;3.8888,-1.3101,-2.6929;-2.7434,4.3207,1.3622;-3.7602,-.3314,-1.3011;3.6404,-1.4031,.2651;3.9098,-2.3341,.2648;-2.1188,1.9056,-.2293;-2.4319,2.5249,.5455;3.6467,-1.078,-.7219;-2.7758,1.1034,-.3071;-2.8927,3.4045,1.6259;-3.8521,3.3218,1.6921;3.6025,-.5951,-2.1112;2.6704,-.4646,-2.3258;-3.6349,-.0905,-.3751;-3.0863,-.7968,-.0095;1.31,-1.0767,2.0115; 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 648.2556254520 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.989e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2251,-.755,.3032;-.9935,-1.2561,.7749;.4055,-1.0902,-1.0327;.1928,.6673,.4169;1.3358,-1.3066,1.0747;-1.2424,1.5258,.0064;2.6304,-1.3525,.6255;3.8888,-1.3101,-2.6929;-2.7434,4.3207,1.3622;-3.7602,-.3314,-1.3011;3.6404,-1.4031,.2651;3.9098,-2.3341,.2648;-2.1188,1.9056,-.2293;-2.4319,2.5249,.5455;3.6467,-1.078,-.7219;-2.7758,1.1034,-.3071;-2.8927,3.4045,1.6259;-3.8521,3.3218,1.6921;3.6025,-.5951,-2.1112;2.6704,-.4646,-2.3258;-3.6349,-.0905,-.3751;-3.0863,-.7968,-.0095;1.31,-1.0767,2.0115; 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 1624 GEPOL Volume 1056.2333 GEPOL Surface-area 796.7166 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16324488 648.25562545 -1430.41887034 -2362.76500919 932.34613886 -0.14514608 -1559.39641356 777.23316868 2.00634311 46.000019833147 46.000019833147 92.000039666294 -49.262711906556 -4.187074487093 -53.449786393649 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 -681.9518 -681.6493 -681.6319 -532.0454 -532.0311 -531.2231 -531.2191 -531.1976 -530.6688 -192.1974 -35.7199 -34.4684 -34.3560 -32.4639 -32.4360 -31.1876 -31.1040 -30.9832 -30.4055 -17.9366 -17.6791 -17.6318 -17.5897 -17.3110 -16.7131 -16.7024 -16.6899 -16.1312 -15.3707 -15.1639 -13.9938 -13.7596 -13.1705 -13.1152 -12.9762 -12.9020 -12.7342 -12.4525 -12.2509 -12.0406 -11.6329 -11.4061 -11.1746 -10.9987 -10.9209 -10.5409 3.0549 3.2587 3.8403 4.2842 4.7736 5.4308 5.7560 5.9103 5.9734 7.4380 7.9449 8.0669 8.3212 9.2228 9.5874 9.8420 10.2866 12.2495 12.5697 13.6193 14.7960 20.6860 21.5152 21.9213 22.2844 22.6655 23.1552 23.6053 24.0887 24.7024 24.7268 25.4148 25.6412 25.8128 25.9536 26.3481 26.4604 27.5388 27.6870 28.3264 28.8239 29.5132 30.1408 30.4645 30.5467 31.0890 31.3094 31.6509 31.9313 32.1492 32.4010 32.4985 32.6958 33.1882 33.4546 33.8049 34.2135 34.6720 34.9000 35.4592 35.8557 36.3524 37.1915 37.6567 38.1838 38.6615 40.1335 41.2861 42.6506 44.9202 45.8493 46.1386 46.2550 46.4292 46.5646 46.7312 47.1710 47.2868 47.3944 47.6068 47.6674 47.6792 48.0316 48.1428 48.4121 48.5953 48.7962 48.8226 48.9773 49.4125 49.9629 50.0302 51.5367 51.8978 52.4733 53.0117 53.6644 56.0902 62.0042 64.7039 64.7326 65.0775 65.9124 66.0775 66.8949 68.3727 70.1450 71.5353 71.9259 72.1736 72.3029 73.3651 76.5297 77.2245 78.5803 80.5939 82.7957 87.1205 88.6902 88.9225 270.4985 687.5545 688.0313 691.3820 694.0279 697.1837 697.3107 889.8079 890.6617 898.4447 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 0.717677 -0.404693 -0.395897 -0.421642 -0.770052 0.521148 0.544996 0.491884 0.492304 0.491110 -0.858659 0.516013 -0.882276 0.521822 0.520512 0.519441 -0.852682 0.491998 -0.854706 0.488926 -0.859016 0.485994 0.495798 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 4.2823 9.4047 9.3959 9.4216 8.7701 0.4789 0.4550 0.5081 0.5077 0.5089 8.8587 0.4840 8.8823 0.4782 0.4795 0.4806 8.8527 0.5080 8.8547 0.5111 8.8590 0.5140 0.5042 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 0.7177 -0.4047 -0.3959 -0.4216 -0.7701 0.5211 0.5450 0.4919 0.4923 0.4911 -0.8587 0.5160 -0.8823 0.5218 0.5205 0.5194 -0.8527 0.4920 -0.8547 0.4889 -0.8590 0.4860 0.4958 3.6322 0.9956 1.0032 0.9910 1.8767 0.7516 0.7155 0.7436 0.7429 0.7444 1.7482 0.7235 1.7187 0.7516 0.7508 0.7533 1.7362 0.7432 1.7323 0.7516 1.7293 0.7631 0.7365 3.6322 0.9956 1.0032 0.9910 1.8767 0.7516 0.7155 0.7436 0.7429 0.7444 1.7482 0.7235 1.7187 0.7516 0.7508 0.7533 1.7362 0.7432 1.7323 0.7516 1.7293 0.7631 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9238 0.9565 0.8253 0.8629 0.1252 0.2487 0.7258 0.6207 0.4607 0.7439 0.7432 0.7450 0.7210 0.5192 0.5179 0.5201 0.2334 0.2308 0.2338 0.7434 0.7376 0.7242 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007380765 -782.100794641783 -1.13144 0.91114 -0.22030 6.22060 -5.38470 0.83590 -1.63764 0.85447 -0.78317 1.16645 2.96488 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2252,-.7538,.3027;-.9933,-1.255,.7744;.4057,-1.0893,-1.0331;.1924,.6685,.4162;1.3359,-1.3052,1.0745;-1.2426,1.5265,.0042;2.6306,-1.3498,.6256;3.8903,-1.3145,-2.6938;-2.7429,4.3184,1.3653;-3.7607,-.3293,-1.3033;3.641,-1.3995,.266;3.9124,-2.33,.2697;-2.12,1.9061,-.2285;-2.4313,2.5248,.5474;3.647,-1.0794,-.7226;-2.7773,1.1039,-.3051;-2.8932,3.4024,1.6291;-3.8526,3.3205,1.6936;3.6028,-.5995,-2.1128;2.6709,-.4697,-2.3283;-3.6361,-.0898,-.3768;-3.0868,-.796,-.0122;1.3096,-1.0757,2.0114; 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 648.2256368277 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.989e-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 0.014 sec Total time needed 0.021 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2252,-.7538,.3027;-.9933,-1.255,.7744;.4057,-1.0893,-1.0331;.1924,.6685,.4162;1.3359,-1.3052,1.0745;-1.2426,1.5265,.0042;2.6306,-1.3498,.6256;3.8903,-1.3145,-2.6938;-2.7429,4.3184,1.3653;-3.7607,-.3293,-1.3033;3.641,-1.3995,.266;3.9124,-2.33,.2697;-2.12,1.9061,-.2285;-2.4313,2.5248,.5474;3.647,-1.0794,-.7226;-2.7773,1.1039,-.3051;-2.8932,3.4024,1.6291;-3.8526,3.3205,1.6936;3.6028,-.5995,-2.1128;2.6709,-.4697,-2.3283;-3.6361,-.0898,-.3768;-3.0868,-.796,-.0122;1.3096,-1.0757,2.0114; 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 1626 GEPOL Volume 1056.2624 GEPOL Surface-area 796.7566 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16319564 648.22563683 -1430.38883247 -2362.70478784 932.31595537 -0.14517325 -1559.39582322 777.23262758 2.00634375 46.000019085748 46.000019085748 92.000038171497 -49.262824433371 -4.187076955975 -53.449901389346 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 -681.9534 -681.6449 -681.6314 -532.0307 -532.0272 -531.2181 -531.2177 -531.2041 -530.6757 -192.1973 -35.7196 -34.4683 -34.3552 -32.4637 -32.4304 -31.1888 -31.1036 -30.9847 -30.4074 -17.9361 -17.6771 -17.6277 -17.5876 -17.3115 -16.7155 -16.7017 -16.6901 -16.1314 -15.3703 -15.1638 -13.9928 -13.7578 -13.1693 -13.1157 -12.9765 -12.9002 -12.7326 -12.4528 -12.2502 -12.0404 -11.6323 -11.4056 -11.1751 -10.9983 -10.9214 -10.5426 3.0554 3.2588 3.8409 4.2832 4.7738 5.4300 5.7562 5.9088 5.9749 7.4398 7.9453 8.0630 8.3231 9.2262 9.5891 9.8409 10.2869 12.2483 12.5694 13.6184 14.7965 20.6844 21.5152 21.9243 22.2898 22.6686 23.1580 23.6034 24.0897 24.7040 24.7256 25.4135 25.6418 25.8119 25.9542 26.3476 26.4581 27.5362 27.6845 28.3255 28.8264 29.5139 30.1400 30.4649 30.5458 31.0912 31.3076 31.6535 31.9318 32.1504 32.3987 32.4956 32.6979 33.1893 33.4562 33.8038 34.2145 34.6683 34.9008 35.4670 35.8607 36.3517 37.1922 37.6535 38.1806 38.6593 40.1292 41.2874 42.6525 44.9195 45.8511 46.1414 46.2553 46.4311 46.5671 46.7326 47.1730 47.2877 47.3941 47.6075 47.6662 47.6795 48.0307 48.1415 48.4096 48.5924 48.7939 48.8231 48.9826 49.4098 49.9652 50.0314 51.5355 51.8990 52.4734 53.0125 53.6608 56.0876 62.0033 64.7035 64.7374 65.0742 65.9129 66.0774 66.8950 68.3805 70.1444 71.5416 71.9324 72.1735 72.2986 73.3632 76.5316 77.2218 78.5784 80.5948 82.7940 87.1188 88.6906 88.9242 270.4971 687.5542 688.0344 691.3809 694.0263 697.1852 697.3231 889.8073 890.6638 898.4453 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 0.717718 -0.404620 -0.395914 -0.421700 -0.770084 0.521177 0.544974 0.491856 0.492263 0.491137 -0.858592 0.515959 -0.882304 0.521802 0.520543 0.519455 -0.852639 0.491984 -0.854726 0.488902 -0.859014 0.486013 0.495812 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 4.2823 9.4046 9.3959 9.4217 8.7701 0.4788 0.4550 0.5081 0.5077 0.5089 8.8586 0.4840 8.8823 0.4782 0.4795 0.4805 8.8526 0.5080 8.8547 0.5111 8.8590 0.5140 0.5042 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 0.7177 -0.4046 -0.3959 -0.4217 -0.7701 0.5212 0.5450 0.4919 0.4923 0.4911 -0.8586 0.5160 -0.8823 0.5218 0.5205 0.5195 -0.8526 0.4920 -0.8547 0.4889 -0.8590 0.4860 0.4958 3.6322 0.9957 1.0032 0.9909 1.8766 0.7515 0.7155 0.7436 0.7429 0.7443 1.7483 0.7236 1.7186 0.7517 0.7507 0.7533 1.7363 0.7432 1.7322 0.7516 1.7293 0.7631 0.7365 3.6322 0.9957 1.0032 0.9909 1.8766 0.7515 0.7155 0.7436 0.7429 0.7443 1.7483 0.7236 1.7186 0.7517 0.7507 0.7533 1.7363 0.7432 1.7322 0.7516 1.7293 0.7631 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9241 0.9565 0.8251 0.8628 0.1253 0.2488 0.7258 0.6207 0.4607 0.7439 0.7432 0.7450 0.7211 0.5193 0.5180 0.5201 0.2334 0.2306 0.2337 0.7434 0.7376 0.7243 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007379922 -782.100753162390 -1.12765 0.91277 -0.21488 6.21098 -5.37786 0.83312 -1.63346 0.85161 -0.78184 1.16255 2.95498 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2258,-.7498,.301;-.9927,-1.2516,.7711;.407,-1.0838,-1.0351;.1916,.6727,.4151;1.3368,-1.301,1.0727;-1.243,1.5282,.0038;2.6322,-1.3394,.626;3.8909,-1.3389,-2.6943;-2.749,4.3135,1.3725;-3.7635,-.3226,-1.3115;3.6443,-1.3858,.2695;3.9219,-2.3146,.2838;-2.121,1.9085,-.2262;-2.4318,2.5228,.5532;3.6508,-1.0776,-.7229;-2.7786,1.107,-.3059;-2.8934,3.3971,1.6383;-3.852,3.3105,1.7075;3.6055,-.6174,-2.1202;2.6738,-.4873,-2.3364;-3.6405,-.0841,-.3846;-3.094,-.7918,-.0191;1.3086,-1.0743,2.0102; 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 648.0877871322 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.988e-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 0.011 sec Total time needed 0.018 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2258,-.7498,.301;-.9927,-1.2516,.7711;.407,-1.0838,-1.0351;.1916,.6727,.4151;1.3368,-1.301,1.0727;-1.243,1.5282,.0038;2.6322,-1.3394,.626;3.8909,-1.3389,-2.6943;-2.749,4.3135,1.3725;-3.7635,-.3226,-1.3115;3.6443,-1.3858,.2695;3.9219,-2.3146,.2838;-2.121,1.9085,-.2262;-2.4318,2.5228,.5532;3.6508,-1.0776,-.7229;-2.7786,1.107,-.3059;-2.8934,3.3971,1.6383;-3.852,3.3105,1.7075;3.6055,-.6174,-2.1202;2.6738,-.4873,-2.3364;-3.6405,-.0841,-.3846;-3.094,-.7918,-.0191;1.3086,-1.0743,2.0102; 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 1624 GEPOL Volume 1056.5140 GEPOL Surface-area 796.9775 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16318953 648.08778713 -1430.25097666 -2362.43507368 932.18409702 -0.14516994 -1559.39513834 777.23194881 2.00634462 46.000016971191 46.000016971191 92.000033942382 -49.262678012994 -4.187049579023 -53.449727592018 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 -681.9527 -681.6447 -681.6305 -532.0379 -532.0308 -531.2186 -531.2154 -531.2015 -530.6754 -192.1971 -35.7199 -34.4675 -34.3545 -32.4631 -32.4314 -31.1885 -31.1008 -30.9846 -30.4084 -17.9370 -17.6755 -17.6260 -17.5888 -17.3112 -16.7155 -16.7005 -16.6880 -16.1316 -15.3697 -15.1636 -13.9934 -13.7585 -13.1686 -13.1141 -12.9770 -12.8994 -12.7334 -12.4543 -12.2488 -12.0393 -11.6309 -11.4058 -11.1748 -10.9968 -10.9212 -10.5446 3.0554 3.2572 3.8404 4.2817 4.7739 5.4315 5.7562 5.9044 5.9748 7.4411 7.9404 8.0523 8.3231 9.2227 9.5900 9.8412 10.2901 12.2444 12.5646 13.6180 14.7986 20.6926 21.5197 21.9158 22.2872 22.6722 23.1587 23.5981 24.0799 24.7052 24.7185 25.4234 25.6441 25.8091 25.9551 26.3476 26.4548 27.5291 27.6774 28.3232 28.8297 29.5160 30.1332 30.4618 30.5372 31.0899 31.3059 31.6548 31.9322 32.1495 32.3980 32.4918 32.7036 33.1873 33.4606 33.7984 34.2189 34.6671 34.9037 35.4751 35.8666 36.3549 37.2030 37.6548 38.1808 38.6521 40.0992 41.2877 42.6457 44.9110 45.8599 46.1454 46.2549 46.4335 46.5647 46.7406 47.1759 47.2862 47.3954 47.6120 47.6663 47.6806 48.0253 48.1390 48.3997 48.5901 48.7890 48.8335 48.9808 49.4083 49.9620 50.0247 51.5302 51.9001 52.4749 53.0089 53.6599 56.0857 62.0057 64.6987 64.7377 65.0681 65.9151 66.0693 66.8941 68.3713 70.1459 71.5662 71.9341 72.1699 72.2974 73.3587 76.5206 77.2318 78.5791 80.5861 82.7917 87.1069 88.6982 88.9302 270.4963 687.5505 688.0300 691.3776 694.0143 697.1914 697.3163 889.8108 890.6675 898.4412 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 0.717665 -0.404436 -0.395902 -0.421858 -0.770048 0.521270 0.545017 0.491839 0.492238 0.491180 -0.858669 0.515965 -0.882420 0.521746 0.520575 0.519464 -0.852616 0.491935 -0.854793 0.488789 -0.858794 0.486008 0.495847 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 4.2823 9.4044 9.3959 9.4219 8.7700 0.4787 0.4550 0.5082 0.5078 0.5088 8.8587 0.4840 8.8824 0.4783 0.4794 0.4805 8.8526 0.5081 8.8548 0.5112 8.8588 0.5140 0.5042 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 0.7177 -0.4044 -0.3959 -0.4219 -0.7700 0.5213 0.5450 0.4918 0.4922 0.4912 -0.8587 0.5160 -0.8824 0.5217 0.5206 0.5195 -0.8526 0.4919 -0.8548 0.4888 -0.8588 0.4860 0.4958 3.6322 0.9958 1.0032 0.9907 1.8768 0.7515 0.7154 0.7437 0.7429 0.7443 1.7483 0.7235 1.7185 0.7517 0.7507 0.7533 1.7363 0.7433 1.7320 0.7518 1.7296 0.7628 0.7365 3.6322 0.9958 1.0032 0.9907 1.8768 0.7515 0.7154 0.7437 0.7429 0.7443 1.7483 0.7235 1.7185 0.7517 0.7507 0.7533 1.7363 0.7433 1.7320 0.7518 1.7296 0.7628 0.7365 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9249 0.9565 0.8246 0.8628 0.1257 0.2489 0.7258 0.6203 0.4604 0.7439 0.7432 0.7449 0.7211 0.5196 0.5181 0.5201 0.2334 0.2304 0.2336 0.7435 0.7377 0.7248 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007376187 -782.100785925641 -1.13203 0.91396 -0.21806 6.16652 -5.35607 0.81045 -1.60439 0.84539 -0.75900 1.13158 2.87624 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2275,-.7415,.297;-.9905,-1.2443,.766;.4099,-1.0747,-1.0392;.192,.6812,.411;1.3392,-1.2913,1.0689;-1.2447,1.5304,.0068;2.6368,-1.3203,.6288;3.8948,-1.3834,-2.6933;-2.7572,4.3031,1.3957;-3.7703,-.3063,-1.3253;3.6504,-1.3603,.2747;3.9403,-2.2853,.3111;-2.1221,1.9128,-.2228;-2.4335,2.5222,.56;3.6539,-1.078,-.7258;-2.7811,1.1133,-.3092;-2.8964,3.3842,1.6556;-3.8545,3.2927,1.7269;3.61,-.6499,-2.134;2.6783,-.524,-2.3523;-3.6478,-.0738,-.3967;-3.1071,-.7874,-.0338;1.3072,-1.069,2.0074; 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 647.8535862335 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.989e-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 0.008 sec Total time needed 0.014 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2275,-.7415,.297;-.9905,-1.2443,.766;.4099,-1.0747,-1.0392;.192,.6812,.411;1.3392,-1.2913,1.0689;-1.2447,1.5304,.0068;2.6368,-1.3203,.6288;3.8948,-1.3834,-2.6933;-2.7572,4.3031,1.3957;-3.7703,-.3063,-1.3253;3.6504,-1.3603,.2747;3.9403,-2.2853,.3111;-2.1221,1.9128,-.2228;-2.4335,2.5222,.56;3.6539,-1.078,-.7258;-2.7811,1.1133,-.3092;-2.8964,3.3842,1.6556;-3.8545,3.2927,1.7269;3.61,-.6499,-2.134;2.6783,-.524,-2.3523;-3.6478,-.0738,-.3967;-3.1071,-.7874,-.0338;1.3072,-1.069,2.0074; 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 1057.2615 GEPOL Surface-area 797.6715 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16313071 647.85358623 -1430.01671694 -2361.98605738 931.96934044 -0.14526592 -1559.39396196 777.23083125 2.00634599 46.000014141060 46.000014141060 92.000028282119 -49.262424798382 -4.186993160839 -53.449417959221 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 -681.9538 -681.6435 -681.6303 -532.0455 -532.0293 -531.2182 -531.2142 -531.2038 -530.6778 -192.1971 -35.7205 -34.4678 -34.3542 -32.4618 -32.4281 -31.1873 -31.0984 -30.9842 -30.4097 -17.9381 -17.6711 -17.6199 -17.5857 -17.3084 -16.7150 -16.6984 -16.6850 -16.1317 -15.3687 -15.1639 -13.9962 -13.7598 -13.1661 -13.1120 -12.9787 -12.8999 -12.7346 -12.4540 -12.2489 -12.0390 -11.6304 -11.4041 -11.1727 -10.9982 -10.9227 -10.5463 3.0551 3.2536 3.8389 4.2786 4.7737 5.4352 5.7550 5.8937 5.9749 7.4470 7.9312 8.0311 8.3173 9.2167 9.5905 9.8367 10.2860 12.2391 12.5593 13.6174 14.8005 20.7038 21.5255 21.9104 22.2940 22.6743 23.1625 23.5903 24.0751 24.7042 24.7067 25.4315 25.6457 25.8050 25.9553 26.3554 26.4506 27.5151 27.6646 28.3197 28.8338 29.5205 30.1209 30.4631 30.5299 31.0892 31.2984 31.6522 31.9299 32.1396 32.3995 32.4886 32.7100 33.1844 33.4684 33.7907 34.2237 34.6716 34.9062 35.4790 35.8666 36.3590 37.2155 37.6567 38.1822 38.6380 40.0328 41.2943 42.6308 44.9091 45.8674 46.1483 46.2542 46.4341 46.5614 46.7511 47.1783 47.2825 47.3941 47.6162 47.6645 47.6823 48.0169 48.1358 48.3834 48.5893 48.7799 48.8369 48.9822 49.4099 49.9458 50.0132 51.5244 51.9000 52.4745 53.0004 53.6654 56.0808 61.9980 64.6931 64.7401 65.0536 65.9274 66.0654 66.8913 68.3670 70.1464 71.6012 71.9347 72.1628 72.2983 73.3475 76.4778 77.2497 78.5814 80.5765 82.7861 87.1042 88.7002 88.9330 270.4978 687.5442 688.0209 691.3619 694.0120 697.1973 697.3129 889.8135 890.6714 898.4370 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 0.717647 -0.404266 -0.395802 -0.422057 -0.770004 0.521432 0.544884 0.491811 0.492154 0.491256 -0.858791 0.515998 -0.882576 0.521605 0.520521 0.519519 -0.852647 0.491895 -0.854676 0.488597 -0.858459 0.486087 0.495874 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 4.2824 9.4043 9.3958 9.4221 8.7700 0.4786 0.4551 0.5082 0.5078 0.5087 8.8588 0.4840 8.8826 0.4784 0.4795 0.4805 8.8526 0.5081 8.8547 0.5114 8.8585 0.5139 0.5041 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 0.7176 -0.4043 -0.3958 -0.4221 -0.7700 0.5214 0.5449 0.4918 0.4922 0.4913 -0.8588 0.5160 -0.8826 0.5216 0.5205 0.5195 -0.8526 0.4919 -0.8547 0.4886 -0.8585 0.4861 0.4959 3.6323 0.9958 1.0033 0.9904 1.8769 0.7515 0.7155 0.7437 0.7430 0.7442 1.7482 0.7235 1.7183 0.7520 0.7507 0.7532 1.7363 0.7433 1.7320 0.7520 1.7299 0.7622 0.7364 3.6323 0.9958 1.0033 0.9904 1.8769 0.7515 0.7155 0.7437 0.7430 0.7442 1.7482 0.7235 1.7183 0.7520 0.7507 0.7532 1.7363 0.7433 1.7320 0.7520 1.7299 0.7622 0.7364 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9263 0.9566 0.8236 0.8626 0.1264 0.2492 0.7258 0.6195 0.4602 0.7440 0.7433 0.7448 0.7211 0.5196 0.5185 0.5202 0.2332 0.2303 0.2334 0.7435 0.7378 0.7257 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007369505 -782.100797098805 -1.14859 0.92105 -0.22754 6.08154 -5.31144 0.77010 -1.54470 0.82904 -0.71566 1.07563 2.73405 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2275,-.7415,.297;-.9905,-1.2443,.766;.4099,-1.0747,-1.0392;.192,.6812,.411;1.3392,-1.2913,1.0689;-1.2447,1.5304,.0068;2.6368,-1.3203,.6288;3.8948,-1.3834,-2.6933;-2.7572,4.3031,1.3957;-3.7703,-.3063,-1.3253;3.6504,-1.3603,.2747;3.9403,-2.2853,.3111;-2.1221,1.9128,-.2228;-2.4335,2.5222,.56;3.6539,-1.078,-.7258;-2.7811,1.1133,-.3092;-2.8964,3.3842,1.6556;-3.8545,3.2927,1.7269;3.61,-.6499,-2.134;2.6783,-.524,-2.3523;-3.6478,-.0738,-.3967;-3.1071,-.7874,-.0338;1.3072,-1.069,2.0074; 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 647.8535862335 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.989e-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 0.010 sec Total time needed 0.016 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2275,-.7415,.297;-.9905,-1.2443,.766;.4099,-1.0747,-1.0392;.192,.6812,.411;1.3392,-1.2913,1.0689;-1.2447,1.5304,.0068;2.6368,-1.3203,.6288;3.8948,-1.3834,-2.6933;-2.7572,4.3031,1.3957;-3.7703,-.3063,-1.3253;3.6504,-1.3603,.2747;3.9403,-2.2853,.3111;-2.1221,1.9128,-.2228;-2.4335,2.5222,.56;3.6539,-1.078,-.7258;-2.7811,1.1133,-.3092;-2.8964,3.3842,1.6556;-3.8545,3.2927,1.7269;3.61,-.6499,-2.134;2.6783,-.524,-2.3523;-3.6478,-.0738,-.3967;-3.1071,-.7874,-.0338;1.3072,-1.069,2.0074; 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 1057.2615 GEPOL Surface-area 797.6715 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16310623 647.85358623 -1430.01669246 -2361.98460036 931.96790790 -0.14526513 -1559.39234190 777.22923568 2.00634802 46.000014143218 46.000014143218 92.000028286436 -49.262380093428 -4.186991601957 -53.449371695385 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 -681.9548 -681.6403 -681.6303 -532.0331 -532.0309 -531.2158 -531.2157 -531.2026 -530.6782 -192.1972 -35.7204 -34.4680 -34.3535 -32.4621 -32.4245 -31.1867 -31.0987 -30.9838 -30.4098 -17.9377 -17.6702 -17.6185 -17.5838 -17.3081 -16.7147 -16.6977 -16.6853 -16.1315 -15.3685 -15.1636 -13.9957 -13.7590 -13.1658 -13.1117 -12.9784 -12.8989 -12.7334 -12.4540 -12.2485 -12.0389 -11.6301 -11.4032 -11.1721 -10.9979 -10.9222 -10.5461 3.0553 3.2538 3.8391 4.2788 4.7741 5.4351 5.7549 5.8939 5.9751 7.4471 7.9321 8.0312 8.3176 9.2174 9.5908 9.8369 10.2867 12.2390 12.5593 13.6176 14.8006 20.7038 21.5261 21.9110 22.2944 22.6744 23.1641 23.5905 24.0753 24.7043 24.7070 25.4317 25.6458 25.8054 25.9556 26.3558 26.4508 27.5153 27.6650 28.3201 28.8340 29.5206 30.1215 30.4636 30.5302 31.0897 31.2988 31.6524 31.9303 32.1402 32.3997 32.4885 32.7109 33.1846 33.4686 33.7908 34.2241 34.6715 34.9068 35.4792 35.8673 36.3591 37.2156 37.6567 38.1822 38.6384 40.0333 41.2945 42.6307 44.9096 45.8678 46.1498 46.2540 46.4350 46.5626 46.7522 47.1783 47.2830 47.3944 47.6159 47.6647 47.6829 48.0178 48.1360 48.3836 48.5897 48.7801 48.8370 48.9825 49.4100 49.9469 50.0138 51.5247 51.9004 52.4748 53.0008 53.6656 56.0809 61.9979 64.6936 64.7398 65.0539 65.9274 66.0653 66.8916 68.3694 70.1465 71.6011 71.9353 72.1624 72.2984 73.3476 76.4799 77.2495 78.5813 80.5782 82.7861 87.1041 88.7003 88.9330 270.4977 687.5452 688.0225 691.3635 694.0126 697.1973 697.3190 889.8133 890.6728 898.4377 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 0.717634 -0.404238 -0.395803 -0.422067 -0.770023 0.521442 0.544842 0.491817 0.492136 0.491254 -0.858619 0.515947 -0.882602 0.521599 0.520473 0.519527 -0.852613 0.491886 -0.854708 0.488601 -0.858439 0.486074 0.495878 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 4.2824 9.4042 9.3958 9.4221 8.7700 0.4786 0.4552 0.5082 0.5079 0.5087 8.8586 0.4841 8.8826 0.4784 0.4795 0.4805 8.8526 0.5081 8.8547 0.5114 8.8584 0.5139 0.5041 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 0.7176 -0.4042 -0.3958 -0.4221 -0.7700 0.5214 0.5448 0.4918 0.4921 0.4913 -0.8586 0.5159 -0.8826 0.5216 0.5205 0.5195 -0.8526 0.4919 -0.8547 0.4886 -0.8584 0.4861 0.4959 3.6323 0.9958 1.0033 0.9904 1.8769 0.7514 0.7155 0.7437 0.7430 0.7442 1.7484 0.7236 1.7183 0.7520 0.7507 0.7532 1.7363 0.7434 1.7320 0.7520 1.7299 0.7622 0.7364 3.6323 0.9958 1.0033 0.9904 1.8769 0.7514 0.7155 0.7437 0.7430 0.7442 1.7484 0.7236 1.7183 0.7520 0.7507 0.7532 1.7363 0.7434 1.7320 0.7520 1.7299 0.7622 0.7364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9264 0.9566 0.8236 0.8626 0.1264 0.2492 0.7258 0.6195 0.4603 0.7439 0.7433 0.7448 0.7212 0.5197 0.5185 0.5202 0.2332 0.2302 0.2334 0.7435 0.7378 0.7258 0 1 0 2 0 3 0 4 3 5 4 6 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 -0.007369505 -782.100772614947 -1.14859 0.92107 -0.22751 6.08154 -5.31137 0.77018 -1.54470 0.82903 -0.71567 1.07570 2.73420