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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8957,-.2784,-.1713;-3.1458,-.9088,-.0687;-1.5728,-.1375,-1.5373;-2.0007,1.0184,.3741;-.8675,-1.039,.5145;-1.2291,-1.799,.9793;1.959,-.1557,1.9462;1.0825,1.5965,1.1326;3.7054,.0709,.6859;1.4067,.9414,-1.9374;.4961,.7873,-2.2086;1.6552,-1.5989,-.8645;1.6552,-.7322,-1.3228;1.316,1.4265,-1.0883;.8221,-1.5737,-.3661;.9703,2.2839,.4393;.0151,2.3435,.3342;1.1193,.232,2.2676;.4297,-.2507,1.7837;3.4106,-.7678,1.0574;2.8369,-1.1482,.3528; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.0273391854 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.237e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 sec -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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8957,-.2784,-.1713;-3.1458,-.9088,-.0687;-1.5728,-.1375,-1.5373;-2.0007,1.0184,.3741;-.8675,-1.039,.5145;-1.2291,-1.799,.9793;1.959,-.1557,1.9462;1.0825,1.5965,1.1326;3.7054,.0709,.6859;1.4067,.9414,-1.9374;.4961,.7873,-2.2086;1.6552,-1.5989,-.8645;1.6552,-.7322,-1.3228;1.316,1.4265,-1.0883;.8221,-1.5737,-.3661;.9703,2.2839,.4393;.0151,2.3435,.3342;1.1193,.232,2.2676;.4297,-.2507,1.7837;3.4106,-.7678,1.0574;2.8369,-1.1482,.3528; 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 1500 GEPOL Volume 1040.3843 GEPOL Surface-area 757.8331 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27601928 658.02733919 -1439.30335847 -2409.24430284 969.94094437 -0.11287932 -1557.81034810 776.53432881 2.00610622 46.000033122816 46.000033122816 92.000066245633 -49.190866699161 -4.181867804588 -53.372734503749 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1020 -681.0957 -681.0711 -530.0018 -529.9806 -529.9666 -529.8257 -529.8161 -529.7675 -191.4700 -35.0644 -33.7741 -33.7071 -30.3023 -30.0195 -29.9442 -29.6077 -29.5107 -29.3449 -16.8107 -15.7496 -15.7230 -15.6892 -15.6279 -15.5407 -15.3889 -14.7100 -14.5903 -13.0732 -12.6314 -12.5554 -12.4308 -12.3275 -12.1602 -12.0877 -12.0302 -11.5500 -11.4340 -11.0195 -10.5470 -9.9246 -9.8981 -9.8531 -9.7406 -9.6949 -9.5991 3.0364 4.6475 4.6812 5.1618 6.2365 6.8413 7.2062 7.8985 7.9253 8.2487 8.7664 8.9949 9.3822 9.5531 10.5441 13.0812 13.3226 14.1323 15.3708 22.1198 23.2356 23.5442 24.1748 24.6814 25.1571 25.5227 25.8230 26.1871 26.6265 26.8157 27.2444 27.5228 28.3508 28.4075 28.6146 28.8234 29.2841 30.1048 30.6136 30.8102 31.1972 31.4802 31.7972 32.2319 32.4624 32.8123 33.0119 33.2817 33.3456 33.8418 34.2017 35.0643 35.2080 35.5160 35.5742 36.6428 37.1201 37.4264 37.7027 38.0717 38.3168 39.4232 40.0732 41.4990 41.7265 45.1159 46.3866 46.4832 47.6842 47.8651 48.2241 48.2901 48.3710 48.7367 48.7584 48.9092 48.9772 48.9992 49.1852 49.2981 49.3579 49.5848 49.5954 49.6232 50.5555 51.0206 51.3032 51.4656 52.3499 52.6756 52.8864 53.1365 54.5525 54.7873 55.4365 57.6043 63.2502 64.5679 66.8331 67.5150 68.0798 68.6522 69.5453 69.6219 69.8077 71.8265 73.6370 74.1589 74.2721 74.5115 74.9819 75.4872 84.4810 87.3706 88.9912 89.3743 271.1004 689.1326 689.2904 693.7557 694.9045 695.1334 696.2034 890.3668 890.8979 898.4511 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.672351 -0.423100 -0.423361 -0.424020 -0.760849 0.470260 0.447427 0.450594 0.454528 -0.918893 0.452364 -0.938845 0.447744 0.453096 0.453788 -0.918136 0.453885 -0.939938 0.452888 -0.916517 0.454733 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3276 9.4231 9.4234 9.4240 8.7608 0.5297 0.5526 0.5494 0.5455 8.9189 0.5476 8.9388 0.5523 0.5469 0.5462 8.9181 0.5461 8.9399 0.5471 8.9165 0.5453 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6724 -0.4231 -0.4234 -0.4240 -0.7608 0.4703 0.4474 0.4506 0.4545 -0.9189 0.4524 -0.9388 0.4477 0.4531 0.4538 -0.9181 0.4539 -0.9399 0.4529 -0.9165 0.4547 3.7064 0.9692 0.9698 0.9686 1.8838 0.7600 0.8282 0.8273 0.7784 1.6204 0.7931 1.6037 0.8266 0.8230 0.8111 1.6219 0.7903 1.6003 0.8121 1.6212 0.8219 3.7064 0.9692 0.9698 0.9686 1.8838 0.7600 0.8282 0.8273 0.7784 1.6204 0.7931 1.6037 0.8266 0.8230 0.8111 1.6219 0.7903 1.6003 0.8121 1.6212 0.8219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9315 0.9026 0.9055 0.9079 0.7488 0.6793 0.1495 0.6646 0.1630 0.7779 0.7593 0.1482 0.6708 0.6785 0.7138 0.1596 0.1523 0.7605 0.7112 0.6611 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008321320 -781.210139582964 20.51788 -20.11550 0.40238 0.85149 -1.02877 -0.17728 3.35969 -3.15632 0.20337 0.48446 1.23139 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8909,-.28,-.1701;-3.1412,-.9114,-.0709;-1.5647,-.1385,-1.536;-1.9973,1.017,.3762;-.8625,-1.0405,.5177;-1.2249,-1.7998,.9824;1.9556,-.1535,1.9459;1.078,1.5958,1.1305;3.7163,.0591,.6958;1.4023,.9412,-1.9393;.4915,.7924,-2.2141;1.6543,-1.5963,-.8629;1.65,-.7309,-1.3227;1.3096,1.4306,-1.0932;.8221,-1.5729,-.3633;.9712,2.2815,.4349;.0158,2.354,.3378;1.1154,.2345,2.2654;.4281,-.2515,1.7811;3.4036,-.7753,1.0606;2.8361,-1.1449,.3466; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.4410028697 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.244e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8909,-.28,-.1701;-3.1412,-.9114,-.0709;-1.5647,-.1385,-1.536;-1.9973,1.017,.3762;-.8625,-1.0405,.5177;-1.2249,-1.7998,.9824;1.9556,-.1535,1.9459;1.078,1.5958,1.1305;3.7163,.0591,.6958;1.4023,.9412,-1.9393;.4915,.7924,-2.2141;1.6543,-1.5963,-.8629;1.65,-.7309,-1.3227;1.3096,1.4306,-1.0932;.8221,-1.5729,-.3633;.9712,2.2815,.4349;.0158,2.354,.3378;1.1154,.2345,2.2654;.4281,-.2515,1.7811;3.4036,-.7753,1.0606;2.8361,-1.1449,.3466; 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 1501 GEPOL Volume 1040.0905 GEPOL Surface-area 757.1436 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27615001 658.44100287 -1439.71715288 -2410.11178023 970.39462734 -0.11281546 -1557.81145095 776.53530093 2.00610513 46.000037005476 46.000037005476 92.000074010951 -49.191408660495 -4.182065991567 -53.373474652062 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1044 -681.1023 -681.0723 -529.9955 -529.9737 -529.9484 -529.8186 -529.8118 -529.7700 -191.4848 -35.0609 -33.7752 -33.7057 -30.3035 -30.0209 -29.9421 -29.6109 -29.5079 -29.3437 -16.8112 -15.7463 -15.7190 -15.6868 -15.6257 -15.5403 -15.3870 -14.7080 -14.5878 -13.0797 -12.6401 -12.5588 -12.4345 -12.3263 -12.1540 -12.0898 -12.0230 -11.5505 -11.4339 -11.0225 -10.5506 -9.9227 -9.8969 -9.8496 -9.7356 -9.6890 -9.6016 3.0544 4.6513 4.6923 5.1656 6.2494 6.8483 7.2062 7.8970 7.9420 8.2601 8.7630 9.0138 9.4129 9.5776 10.5295 13.0567 13.3094 14.1116 15.3392 22.1209 23.2197 23.5432 24.1779 24.6789 25.1454 25.5235 25.8209 26.1911 26.6276 26.8295 27.2459 27.5325 28.3611 28.4103 28.6232 28.8419 29.2997 30.1161 30.6235 30.8349 31.2289 31.5032 31.8064 32.2268 32.4661 32.8333 33.0284 33.3034 33.3754 33.8488 34.2125 35.0741 35.2069 35.5106 35.5734 36.6353 37.1036 37.4269 37.6972 38.0761 38.3245 39.3972 40.0327 41.4734 41.7024 45.0947 46.3657 46.4537 47.6849 47.8565 48.2238 48.2861 48.3785 48.7323 48.7527 48.9089 48.9799 49.0053 49.1803 49.2851 49.3551 49.5604 49.5778 49.6150 50.5688 51.0384 51.3017 51.4530 52.3381 52.6929 52.8911 53.1449 54.5597 54.7873 55.4496 57.5988 63.2002 64.5731 66.7955 67.5539 68.1598 68.7202 69.5634 69.6644 69.8428 71.7966 73.6443 74.1596 74.3628 74.5192 75.0476 75.5519 84.4435 87.3457 88.9644 89.3390 271.0549 689.1703 689.3145 693.7816 694.9384 695.1725 696.2525 890.3416 890.8784 898.4297 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.673971 -0.423219 -0.423762 -0.424374 -0.761323 0.470412 0.447446 0.450711 0.454415 -0.919238 0.452244 -0.939148 0.447861 0.453347 0.454093 -0.918046 0.453933 -0.940493 0.453125 -0.916881 0.454926 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3260 9.4232 9.4238 9.4244 8.7613 0.5296 0.5526 0.5493 0.5456 8.9192 0.5478 8.9391 0.5521 0.5467 0.5459 8.9180 0.5461 8.9405 0.5469 8.9169 0.5451 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6740 -0.4232 -0.4238 -0.4244 -0.7613 0.4704 0.4474 0.4507 0.4544 -0.9192 0.4522 -0.9391 0.4479 0.4533 0.4541 -0.9180 0.4539 -0.9405 0.4531 -0.9169 0.4549 3.7043 0.9692 0.9694 0.9682 1.8836 0.7598 0.8283 0.8272 0.7784 1.6202 0.7933 1.6036 0.8265 0.8228 0.8109 1.6222 0.7900 1.6000 0.8120 1.6207 0.8218 3.7043 0.9692 0.9694 0.9682 1.8836 0.7598 0.8283 0.8272 0.7784 1.6202 0.7933 1.6036 0.8265 0.8228 0.8109 1.6222 0.7900 1.6000 0.8120 1.6207 0.8218 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9314 0.9018 0.9055 0.9063 0.7487 0.6792 0.1497 0.6640 0.1636 0.7781 0.7593 0.1484 0.6703 0.6783 0.7132 0.1604 0.1527 0.7609 0.7102 0.6603 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008326811 -781.210142538453 20.48200 -20.07838 0.40362 0.87791 -1.03433 -0.15642 3.35449 -3.15057 0.20392 0.47849 1.21624 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8909,-.28,-.1701;-3.1412,-.9114,-.0709;-1.5647,-.1385,-1.536;-1.9973,1.017,.3762;-.8625,-1.0405,.5177;-1.2249,-1.7998,.9824;1.9556,-.1535,1.9459;1.078,1.5958,1.1305;3.7163,.0591,.6958;1.4023,.9412,-1.9393;.4915,.7924,-2.2141;1.6543,-1.5963,-.8629;1.65,-.7309,-1.3227;1.3096,1.4306,-1.0932;.8221,-1.5729,-.3633;.9712,2.2815,.4349;.0158,2.354,.3378;1.1154,.2345,2.2654;.4281,-.2515,1.7811;3.4036,-.7753,1.0606;2.8361,-1.1449,.3466; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.4410028697 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.244e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8909,-.28,-.1701;-3.1412,-.9114,-.0709;-1.5647,-.1385,-1.536;-1.9973,1.017,.3762;-.8625,-1.0405,.5177;-1.2249,-1.7998,.9824;1.9556,-.1535,1.9459;1.078,1.5958,1.1305;3.7163,.0591,.6958;1.4023,.9412,-1.9393;.4915,.7924,-2.2141;1.6543,-1.5963,-.8629;1.65,-.7309,-1.3227;1.3096,1.4306,-1.0932;.8221,-1.5729,-.3633;.9712,2.2815,.4349;.0158,2.354,.3378;1.1154,.2345,2.2654;.4281,-.2515,1.7811;3.4036,-.7753,1.0606;2.8361,-1.1449,.3466; 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 1501 GEPOL Volume 1040.0905 GEPOL Surface-area 757.1436 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27616009 658.44100287 -1439.71716296 -2410.11195109 970.39478813 -0.11281616 -1557.81199401 776.53583392 2.00610445 46.000037004550 46.000037004550 92.000074009100 -49.191426090966 -4.182066473870 -53.373492564836 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1035 -681.1017 -681.0688 -529.9959 -529.9743 -529.9501 -529.8222 -529.8129 -529.7724 -191.4832 -35.0602 -33.7747 -33.7046 -30.3039 -30.0214 -29.9426 -29.6116 -29.5084 -29.3444 -16.8109 -15.7465 -15.7192 -15.6872 -15.6260 -15.5410 -15.3869 -14.7073 -14.5873 -13.0798 -12.6401 -12.5593 -12.4341 -12.3260 -12.1544 -12.0902 -12.0229 -11.5498 -11.4334 -11.0218 -10.5510 -9.9231 -9.8971 -9.8500 -9.7363 -9.6897 -9.6021 3.0542 4.6511 4.6920 5.1655 6.2491 6.8480 7.2064 7.8970 7.9422 8.2601 8.7630 9.0135 9.4128 9.5775 10.5297 13.0572 13.3101 14.1121 15.3398 22.1207 23.2195 23.5430 24.1776 24.6787 25.1452 25.5233 25.8204 26.1905 26.6277 26.8291 27.2456 27.5321 28.3609 28.4102 28.6230 28.8416 29.2994 30.1160 30.6233 30.8349 31.2287 31.5028 31.8064 32.2268 32.4659 32.8334 33.0283 33.3035 33.3754 33.8491 34.2126 35.0743 35.2072 35.5106 35.5735 36.6355 37.1034 37.4271 37.6974 38.0762 38.3243 39.3969 40.0327 41.4734 41.7024 45.0952 46.3661 46.4542 47.6846 47.8561 48.2236 48.2859 48.3779 48.7320 48.7525 48.9087 48.9795 49.0049 49.1798 49.2850 49.3546 49.5609 49.5775 49.6147 50.5686 51.0379 51.3019 51.4528 52.3381 52.6925 52.8913 53.1447 54.5595 54.7870 55.4494 57.5989 63.2006 64.5734 66.7961 67.5538 68.1593 68.7200 69.5635 69.6642 69.8426 71.7971 73.6440 74.1595 74.3625 74.5189 75.0474 75.5515 84.4438 87.3463 88.9651 89.3399 271.0562 689.1693 689.3131 693.7799 694.9372 695.1708 696.2511 890.3435 890.8792 898.4312 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.673993 -0.423225 -0.423763 -0.424354 -0.761370 0.470428 0.447455 0.450715 0.454432 -0.919246 0.452244 -0.939197 0.447880 0.453355 0.454118 -0.918049 0.453931 -0.940511 0.453133 -0.916903 0.454934 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3260 9.4232 9.4238 9.4244 8.7614 0.5296 0.5525 0.5493 0.5456 8.9192 0.5478 8.9392 0.5521 0.5466 0.5459 8.9180 0.5461 8.9405 0.5469 8.9169 0.5451 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6740 -0.4232 -0.4238 -0.4244 -0.7614 0.4704 0.4475 0.4507 0.4544 -0.9192 0.4522 -0.9392 0.4479 0.4534 0.4541 -0.9180 0.4539 -0.9405 0.4531 -0.9169 0.4549 3.7042 0.9692 0.9694 0.9682 1.8836 0.7598 0.8283 0.8272 0.7784 1.6202 0.7933 1.6035 0.8265 0.8228 0.8109 1.6222 0.7900 1.6000 0.8120 1.6207 0.8218 3.7042 0.9692 0.9694 0.9682 1.8836 0.7598 0.8283 0.8272 0.7784 1.6202 0.7933 1.6035 0.8265 0.8228 0.8109 1.6222 0.7900 1.6000 0.8120 1.6207 0.8218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9314 0.9018 0.9055 0.9062 0.7487 0.6792 0.1497 0.6640 0.1637 0.7781 0.7593 0.1484 0.6703 0.6783 0.7131 0.1604 0.1527 0.7609 0.7102 0.6603 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 9 10 9 12 9 13 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008326811 -781.210152614880 20.48200 -20.07853 0.40346 0.87791 -1.03436 -0.15645 3.35449 -3.15059 0.20390 0.47837 1.21591