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:-1.6847,.0081,-.1622;-1.0928,-.05,-1.4473;-.937,.9006,.6442;-2.9794,.5402,-.2977;-1.6905,-1.3305,.3712;-2.0192,-1.3473,1.2766;1.8891,.1014,2.0339;1.2234,1.4791,.5837;1.1905,-1.8462,1.4637;2.147,-.8689,-1.1686;1.4394,-.5661,-1.7459;.6842,2.1096,-2.4297;1.2944,2.1701,-1.69;1.6997,-1.4804,-.5384;.0673,1.4209,-2.1585;2.151,1.2211,.6253;2.2185,.5119,-.0518;1.6282,-.5708,2.6953;.7305,-.319,2.9388;.8955,-2.3946,.7088;-.0242,-2.0999,.5628; 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 658.8523316530 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 2.310e-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 0.014 sec Total time needed 0.019 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:-1.6847,.0081,-.1622;-1.0928,-.05,-1.4473;-.937,.9006,.6442;-2.9794,.5402,-.2977;-1.6905,-1.3305,.3712;-2.0192,-1.3473,1.2766;1.8891,.1014,2.0339;1.2234,1.4791,.5837;1.1905,-1.8462,1.4637;2.147,-.8689,-1.1686;1.4394,-.5661,-1.7459;.6842,2.1096,-2.4297;1.2944,2.1701,-1.69;1.6997,-1.4804,-.5384;.0673,1.4209,-2.1585;2.151,1.2211,.6253;2.2185,.5119,-.0518;1.6282,-.5708,2.6953;.7305,-.319,2.9388;.8955,-2.3946,.7088;-.0242,-2.0999,.5628; 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 1520 GEPOL Volume 1048.3148 GEPOL Surface-area 779.7048 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27139172 658.85233165 -1440.12372337 -2410.31117595 970.18745258 -0.12151414 -1557.80823848 776.53684677 2.00609700 45.999991022862 45.999991022862 91.999982045724 -49.190506665669 -4.177766468636 -53.368273134306 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 -681.3840 -681.2194 -681.0583 -530.0404 -530.0351 -529.9655 -529.8359 -529.7548 -529.7145 -191.5391 -35.1516 -33.9284 -33.7550 -30.3203 -29.9338 -29.8777 -29.8183 -29.5570 -29.3207 -16.9302 -15.8749 -15.7484 -15.6877 -15.6056 -15.5418 -15.4008 -14.7527 -14.6415 -12.9051 -12.7703 -12.6488 -12.3810 -12.3070 -12.2035 -12.1460 -11.9366 -11.6078 -11.5643 -11.1219 -10.6904 -9.9641 -9.9199 -9.8630 -9.8063 -9.6753 -9.5648 2.7898 4.0476 4.7647 5.2536 6.1054 6.6852 6.9922 7.6537 7.8254 8.1200 8.8087 9.2381 9.4720 9.9344 10.3416 12.9648 13.5422 13.7949 15.3210 22.3798 23.2444 23.9737 23.9846 24.2084 24.5930 25.2943 25.6875 26.1031 26.2352 26.7223 27.0275 27.4475 27.6563 27.8271 28.1199 28.4944 29.3346 29.8805 29.9073 30.3901 31.2971 31.4775 31.7018 32.0419 32.2697 32.6527 33.0336 33.3454 33.4227 33.7190 34.0053 34.3934 34.9765 35.3977 35.6348 36.2792 36.7429 37.3346 37.8472 38.9190 39.8011 40.0578 40.7642 41.3299 41.7653 45.2487 46.3742 46.8638 47.3950 48.1365 48.2261 48.2886 48.4501 48.5328 48.7169 48.8165 48.8888 48.9443 49.1132 49.2566 49.3637 49.4188 49.4999 49.7653 49.8170 50.1706 50.3219 51.1624 51.4094 52.4222 53.3209 53.7522 54.4746 55.1284 55.6083 57.0356 63.5325 65.8528 66.8303 67.2900 67.4513 68.0432 68.6607 69.3289 70.4473 72.0890 73.4436 73.6238 73.9951 74.5626 74.8290 75.1650 84.0139 87.1875 89.1658 89.3558 270.7994 687.5697 690.8941 693.0758 693.2798 694.9732 696.5760 890.0893 891.0211 898.5407 -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 0.668819 -0.424996 -0.427632 -0.417014 -0.759135 0.467736 0.452173 0.452521 0.444251 -0.920195 0.448820 -0.931704 0.442505 0.454967 0.454927 -0.920158 0.453367 -0.909571 0.456136 -0.946480 0.460664 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 4.3312 9.4250 9.4276 9.4170 8.7591 0.5323 0.5478 0.5475 0.5557 8.9202 0.5512 8.9317 0.5575 0.5450 0.5451 8.9202 0.5466 8.9096 0.5439 8.9465 0.5393 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 0.6688 -0.4250 -0.4276 -0.4170 -0.7591 0.4677 0.4522 0.4525 0.4443 -0.9202 0.4488 -0.9317 0.4425 0.4550 0.4549 -0.9202 0.4534 -0.9096 0.4561 -0.9465 0.4607 3.7096 0.9739 0.9714 0.9762 1.8704 0.7584 0.8222 0.7986 0.8295 1.6185 0.7960 1.5473 0.8018 0.8228 0.8065 1.6241 0.8235 1.6278 0.7782 1.5979 0.8100 3.7096 0.9739 0.9714 0.9762 1.8704 0.7584 0.8222 0.7986 0.8295 1.6185 0.7960 1.5473 0.8018 0.8228 0.8065 1.6241 0.8235 1.6278 0.7782 1.5979 0.8100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8491 0.8854 0.9457 0.9602 0.7503 0.1211 0.1443 0.6770 0.7485 0.1436 0.6862 0.7651 0.6550 0.1565 0.7755 0.7335 0.1675 0.6651 0.7749 0.6851 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008154372 -781.209147061852 15.52451 -15.98145 -0.45694 -2.98574 3.05390 0.06816 3.94427 -2.32072 1.62356 1.68801 4.29057 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:-1.6847,.0081,-.1602;-1.0952,-.0468,-1.4465;-.9321,.8946,.647;-2.9774,.5455,-.2911;-1.6927,-1.3326,.3665;-2.0202,-1.3553,1.2711;1.8894,.0994,2.0347;1.2231,1.4788,.5808;1.1865,-1.8444,1.464;2.1494,-.8688,-1.1688;1.4421,-.5649,-1.7462;.6839,2.1082,-2.4332;1.2924,2.1698,-1.692;1.7017,-1.4797,-.5382;.0657,1.4208,-2.1617;2.1503,1.2198,.6265;2.2204,.5113,-.0511;1.6275,-.5697,2.6996;.7328,-.3124,2.9439;.8936,-2.3934,.7089;-.0254,-2.0992,.5602; 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 658.8532639584 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 2.306e-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 0.009 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;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:-1.6847,.0081,-.1602;-1.0952,-.0468,-1.4465;-.9321,.8946,.647;-2.9774,.5455,-.2911;-1.6927,-1.3326,.3665;-2.0202,-1.3553,1.2711;1.8894,.0994,2.0347;1.2231,1.4788,.5808;1.1865,-1.8444,1.464;2.1494,-.8688,-1.1688;1.4421,-.5649,-1.7462;.6839,2.1082,-2.4332;1.2924,2.1698,-1.692;1.7017,-1.4797,-.5382;.0657,1.4208,-2.1617;2.1503,1.2198,.6265;2.2204,.5113,-.0511;1.6275,-.5697,2.6996;.7328,-.3124,2.9439;.8936,-2.3934,.7089;-.0254,-2.0992,.5602; 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 1519 GEPOL Volume 1048.1658 GEPOL Surface-area 779.7860 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27137093 658.85326396 -1440.12463489 -2410.31280236 970.18816747 -0.12146076 -1557.81436385 776.54299292 2.00608901 45.999993553262 45.999993553262 91.999987106524 -49.191239922731 -4.177807985837 -53.369047908568 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 -681.3768 -681.2182 -681.0636 -530.0399 -530.0310 -529.9683 -529.8366 -529.7590 -529.7005 -191.5352 -35.1537 -33.9263 -33.7586 -30.3200 -29.9348 -29.8790 -29.8191 -29.5595 -29.3252 -16.9349 -15.8780 -15.7483 -15.6863 -15.6045 -15.5447 -15.4053 -14.7549 -14.6419 -12.9037 -12.7711 -12.6488 -12.3802 -12.3087 -12.2033 -12.1453 -11.9361 -11.6053 -11.5640 -11.1211 -10.6890 -9.9629 -9.9208 -9.8637 -9.8066 -9.6779 -9.5649 2.7901 4.0531 4.7657 5.2525 6.1057 6.6929 6.9914 7.6518 7.8253 8.1196 8.8072 9.2375 9.4667 9.9320 10.3510 12.9668 13.5568 13.7949 15.3326 22.3851 23.2406 23.9765 23.9859 24.2077 24.5942 25.3008 25.6927 26.1069 26.2376 26.7221 27.0293 27.4468 27.6599 27.8258 28.1202 28.4973 29.3277 29.8803 29.9076 30.3889 31.3005 31.4783 31.6958 32.0389 32.2704 32.6559 33.0305 33.3351 33.4163 33.7209 34.0017 34.3972 34.9850 35.4036 35.6355 36.3008 36.7441 37.3432 37.8513 38.9059 39.8048 40.0582 40.7714 41.3327 41.7571 45.2474 46.3963 46.8804 47.3948 48.1367 48.2268 48.2870 48.4463 48.5300 48.7151 48.8156 48.8910 48.9432 49.1131 49.2561 49.3796 49.4193 49.5037 49.7632 49.8266 50.1730 50.3217 51.1597 51.4011 52.4299 53.3217 53.7551 54.4786 55.1371 55.6128 57.0524 63.5628 65.8503 66.8447 67.2924 67.4556 68.0355 68.6655 69.3281 70.4433 72.1039 73.4615 73.6457 74.0208 74.5485 74.8161 75.1523 84.0279 87.1932 89.1856 89.3711 270.8187 687.5683 690.8860 693.0748 693.2830 694.9739 696.5622 890.1044 891.0294 898.5502 -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 0.668031 -0.425045 -0.427130 -0.416895 -0.758843 0.467653 0.452168 0.452607 0.444150 -0.920051 0.448859 -0.931670 0.442602 0.454975 0.454870 -0.920266 0.453348 -0.909742 0.455996 -0.946402 0.460785 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 4.3320 9.4250 9.4271 9.4169 8.7588 0.5323 0.5478 0.5474 0.5558 8.9201 0.5511 8.9317 0.5574 0.5450 0.5451 8.9203 0.5467 8.9097 0.5440 8.9464 0.5392 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 0.6680 -0.4250 -0.4271 -0.4169 -0.7588 0.4677 0.4522 0.4526 0.4442 -0.9201 0.4489 -0.9317 0.4426 0.4550 0.4549 -0.9203 0.4533 -0.9097 0.4560 -0.9464 0.4608 3.7106 0.9737 0.9720 0.9763 1.8706 0.7584 0.8222 0.7986 0.8296 1.6186 0.7959 1.5474 0.8016 0.8227 0.8066 1.6240 0.8235 1.6274 0.7782 1.5978 0.8099 3.7106 0.9737 0.9720 0.9763 1.8706 0.7584 0.8222 0.7986 0.8296 1.6186 0.7959 1.5474 0.8016 0.8227 0.8066 1.6240 0.8235 1.6274 0.7782 1.5978 0.8099 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8491 0.8860 0.9458 0.9605 0.7503 0.1212 0.1444 0.6769 0.7483 0.1433 0.6866 0.7652 0.6553 0.1565 0.7756 0.7335 0.1672 0.6652 0.7751 0.6850 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008151684 -781.209145032920 15.51838 -15.97474 -0.45636 -2.98838 3.05828 0.06989 3.91822 -2.30315 1.61507 1.67976 4.26962 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:-1.6832,.009,-.1571;-1.0951,-.0422,-1.4445;-.9278,.8897,.6524;-2.9741,.5508,-.2844;-1.6946,-1.3342,.3611;-2.0251,-1.3665,1.2636;1.8872,.1053,2.0403;1.2243,1.4739,.5823;1.1807,-1.8428,1.4637;2.1536,-.869,-1.1698;1.4483,-.5618,-1.7483;.6784,2.1093,-2.4376;1.29,2.1668,-1.6985;1.7032,-1.4787,-.5402;.0631,1.4186,-2.1682;2.1524,1.2177,.6267;2.2233,.5087,-.0499;1.6291,-.5667,2.7043;.7364,-.3092,2.9533;.8898,-2.3909,.7076;-.029,-2.0986,.5577; 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 658.8051928477 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 2.302e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.026 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:-1.6832,.009,-.1571;-1.0951,-.0422,-1.4445;-.9278,.8897,.6524;-2.9741,.5508,-.2844;-1.6946,-1.3342,.3611;-2.0251,-1.3665,1.2636;1.8872,.1053,2.0403;1.2243,1.4739,.5823;1.1807,-1.8428,1.4637;2.1536,-.869,-1.1698;1.4483,-.5618,-1.7483;.6784,2.1093,-2.4376;1.29,2.1668,-1.6985;1.7032,-1.4787,-.5402;.0631,1.4186,-2.1682;2.1524,1.2177,.6267;2.2233,.5087,-.0499;1.6291,-.5667,2.7043;.7364,-.3092,2.9533;.8898,-2.3909,.7076;-.029,-2.0986,.5577; 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 1518 GEPOL Volume 1048.0423 GEPOL Surface-area 780.1218 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27131985 658.80519285 -1440.07651270 -2410.22275117 970.14623847 -0.12151968 -1557.82005915 776.54873931 2.00608150 45.999994677472 45.999994677472 91.999989354943 -49.192124481227 -4.177852097221 -53.369976578448 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 -681.3717 -681.2210 -681.0593 -530.0374 -530.0251 -529.9731 -529.8349 -529.7580 -529.6989 -191.5297 -35.1553 -33.9255 -33.7602 -30.3188 -29.9350 -29.8797 -29.8190 -29.5643 -29.3300 -16.9437 -15.8766 -15.7505 -15.6849 -15.6032 -15.5479 -15.4116 -14.7565 -14.6433 -12.9018 -12.7705 -12.6478 -12.3797 -12.3091 -12.2010 -12.1447 -11.9356 -11.6041 -11.5620 -11.1195 -10.6876 -9.9653 -9.9203 -9.8611 -9.8083 -9.6800 -9.5666 2.7910 4.0581 4.7665 5.2553 6.1055 6.6917 6.9924 7.6552 7.8206 8.1272 8.7981 9.2393 9.4621 9.9287 10.3498 12.9657 13.5758 13.7978 15.3423 22.3872 23.2429 23.9783 23.9878 24.2188 24.5926 25.3106 25.6967 26.1105 26.2411 26.7229 27.0323 27.4422 27.6668 27.8261 28.1204 28.4989 29.3214 29.8659 29.9109 30.3752 31.2975 31.4789 31.6842 32.0348 32.2826 32.6606 33.0240 33.3265 33.4098 33.7246 33.9966 34.4065 34.9854 35.4120 35.6405 36.3122 36.7467 37.3466 37.8583 38.8755 39.7973 40.0668 40.7796 41.3302 41.7693 45.2464 46.4145 46.8968 47.3945 48.1378 48.2250 48.2881 48.4435 48.5280 48.7123 48.8153 48.8985 48.9470 49.1094 49.2546 49.3938 49.4206 49.5075 49.7642 49.8289 50.1720 50.3210 51.1635 51.3888 52.4383 53.3077 53.7572 54.4985 55.1488 55.6207 57.0638 63.6004 65.8514 66.8680 67.3134 67.4809 67.9937 68.6659 69.3216 70.4304 72.1194 73.4900 73.6189 74.0693 74.5907 74.8020 75.1500 84.0376 87.2003 89.2125 89.3788 270.8430 687.5717 690.8845 693.0590 693.2758 694.9806 696.5501 890.1125 891.0445 898.5524 -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 0.667180 -0.425281 -0.426412 -0.416694 -0.758577 0.467739 0.451914 0.452631 0.443822 -0.919854 0.449007 -0.931775 0.442655 0.455054 0.454852 -0.920410 0.453269 -0.909876 0.455873 -0.946173 0.461057 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 4.3328 9.4253 9.4264 9.4167 8.7586 0.5323 0.5481 0.5474 0.5562 8.9199 0.5510 8.9318 0.5573 0.5449 0.5451 8.9204 0.5467 8.9099 0.5441 8.9462 0.5389 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 0.6672 -0.4253 -0.4264 -0.4167 -0.7586 0.4677 0.4519 0.4526 0.4438 -0.9199 0.4490 -0.9318 0.4427 0.4551 0.4549 -0.9204 0.4533 -0.9099 0.4559 -0.9462 0.4611 3.7116 0.9733 0.9730 0.9765 1.8707 0.7583 0.8224 0.7986 0.8298 1.6189 0.7957 1.5472 0.8014 0.8226 0.8067 1.6237 0.8236 1.6269 0.7783 1.5979 0.8097 3.7116 0.9733 0.9730 0.9765 1.8707 0.7583 0.8224 0.7986 0.8298 1.6189 0.7957 1.5472 0.8014 0.8226 0.8067 1.6237 0.8236 1.6269 0.7783 1.5979 0.8097 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8485 0.8868 0.9460 0.9607 0.7501 0.1215 0.1444 0.6772 0.7482 0.1424 0.6876 0.7652 0.6557 0.1565 0.7758 0.7333 0.1666 0.6654 0.7753 0.6846 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008145015 -781.209138568629 15.50004 -15.96119 -0.46115 -3.00746 3.06202 0.05456 3.88650 -2.27434 1.61216 1.67771 4.26439 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:-1.6807,.0104,-.154;-1.0952,-.0364,-1.4433;-.9207,.884,.6582;-2.9696,.5574,-.2755;-1.6968,-1.3359,.3546;-2.0318,-1.3791,1.2551;1.8898,.103,2.045;1.2246,1.4704,.5811;1.1754,-1.8404,1.4624;2.1588,-.8683,-1.1703;1.456,-.5585,-1.7504;.6789,2.1001,-2.4481;1.2811,2.1672,-1.702;1.7056,-1.4775,-.5427;.054,1.4203,-2.1727;2.1526,1.2145,.6301;2.2271,.507,-.0478;1.6297,-.564,2.7134;.7384,-.3006,2.9619;.8861,-2.3883,.7062;-.0323,-2.096,.5532; 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 658.7393268355 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 2.301e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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;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:-1.6807,.0104,-.154;-1.0952,-.0364,-1.4433;-.9207,.884,.6582;-2.9696,.5574,-.2755;-1.6968,-1.3359,.3546;-2.0318,-1.3791,1.2551;1.8898,.103,2.045;1.2246,1.4704,.5811;1.1754,-1.8404,1.4624;2.1588,-.8683,-1.1703;1.456,-.5585,-1.7504;.6789,2.1001,-2.4481;1.2811,2.1672,-1.702;1.7056,-1.4775,-.5427;.054,1.4203,-2.1727;2.1526,1.2145,.6301;2.2271,.507,-.0478;1.6297,-.564,2.7134;.7384,-.3006,2.9619;.8861,-2.3883,.7062;-.0323,-2.096,.5532; 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 1524 GEPOL Volume 1047.9791 GEPOL Surface-area 780.4440 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27130213 658.73932684 -1440.01062897 -2410.09575011 970.08512114 -0.12135991 -1557.81936905 776.54806692 2.00608235 45.999997713949 45.999997713949 91.999995427898 -49.192100852297 -4.177813652058 -53.369914504355 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 -681.3715 -681.2247 -681.0587 -530.0330 -530.0209 -529.9760 -529.8359 -529.7590 -529.7000 -191.5314 -35.1566 -33.9268 -33.7625 -30.3141 -29.9319 -29.8785 -29.8182 -29.5656 -29.3322 -16.9525 -15.8782 -15.7503 -15.6803 -15.6004 -15.5501 -15.4151 -14.7579 -14.6449 -12.8988 -12.7725 -12.6457 -12.3824 -12.3078 -12.1964 -12.1437 -11.9364 -11.6043 -11.5618 -11.1205 -10.6856 -9.9622 -9.9216 -9.8601 -9.8067 -9.6824 -9.5695 2.7927 4.0629 4.7654 5.2439 6.1022 6.7073 6.9775 7.6523 7.8158 8.1263 8.7924 9.2388 9.4557 9.9297 10.3489 12.9609 13.5882 13.8013 15.3443 22.3979 23.2270 23.9776 23.9904 24.2167 24.5845 25.3230 25.6972 26.1190 26.2508 26.7123 27.0351 27.4451 27.6713 27.8217 28.1156 28.5038 29.3093 29.8462 29.9187 30.3670 31.2939 31.4789 31.6728 32.0253 32.2838 32.6616 33.0135 33.3149 33.4058 33.7252 33.9915 34.4118 34.9978 35.4228 35.6433 36.3395 36.7444 37.3441 37.8628 38.8440 39.7848 40.0794 40.7871 41.3337 41.7777 45.2418 46.4208 46.8977 47.3924 48.1402 48.2252 48.2885 48.4400 48.5243 48.7150 48.8159 48.9062 48.9520 49.1110 49.2533 49.3970 49.4215 49.5170 49.7587 49.8228 50.1779 50.3206 51.1474 51.3679 52.4470 53.3031 53.7772 54.5024 55.1631 55.6392 57.0702 63.6223 65.8417 66.8829 67.3087 67.4951 67.9149 68.6567 69.3230 70.3977 72.1226 73.5165 73.6398 74.1067 74.5777 74.7843 75.1345 84.0379 87.2031 89.2255 89.3696 270.8452 687.5745 690.8905 693.0366 693.2712 694.9797 696.5249 890.1080 891.0525 898.5513 -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 0.667121 -0.425661 -0.425897 -0.416559 -0.758347 0.467911 0.451752 0.452702 0.443228 -0.919486 0.448919 -0.931903 0.442805 0.455031 0.454948 -0.920727 0.453177 -0.910335 0.455687 -0.945824 0.461459 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 4.3329 9.4257 9.4259 9.4166 8.7583 0.5321 0.5482 0.5473 0.5568 8.9195 0.5511 8.9319 0.5572 0.5450 0.5451 8.9207 0.5468 8.9103 0.5443 8.9458 0.5385 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 0.6671 -0.4257 -0.4259 -0.4166 -0.7583 0.4679 0.4518 0.4527 0.4432 -0.9195 0.4489 -0.9319 0.4428 0.4550 0.4549 -0.9207 0.4532 -0.9103 0.4557 -0.9458 0.4615 3.7114 0.9728 0.9739 0.9766 1.8709 0.7583 0.8225 0.7986 0.8302 1.6193 0.7958 1.5474 0.8010 0.8225 0.8068 1.6232 0.8236 1.6258 0.7785 1.5980 0.8095 3.7114 0.9728 0.9739 0.9766 1.8709 0.7583 0.8225 0.7986 0.8302 1.6193 0.7958 1.5474 0.8010 0.8225 0.8068 1.6232 0.8236 1.6258 0.7785 1.5980 0.8095 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8475 0.8872 0.9462 0.9606 0.7499 0.1220 0.1444 0.6774 0.7479 0.1412 0.6892 0.7652 0.6564 0.1565 0.7760 0.7328 0.1659 0.6656 0.7756 0.6838 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008139301 -781.209146927989 15.46461 -15.94789 -0.48328 -3.01505 3.07899 0.06395 3.84889 -2.24601 1.60287 1.67537 4.25844 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:-1.6807,.0104,-.154;-1.0952,-.0364,-1.4433;-.9207,.884,.6582;-2.9696,.5574,-.2755;-1.6968,-1.3359,.3546;-2.0318,-1.3791,1.2551;1.8898,.103,2.045;1.2246,1.4704,.5811;1.1754,-1.8404,1.4624;2.1588,-.8683,-1.1703;1.456,-.5585,-1.7504;.6789,2.1001,-2.4481;1.2811,2.1672,-1.702;1.7056,-1.4775,-.5427;.054,1.4203,-2.1727;2.1526,1.2145,.6301;2.2271,.507,-.0478;1.6297,-.564,2.7134;.7384,-.3006,2.9619;.8861,-2.3883,.7062;-.0323,-2.096,.5532; 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 658.7393268355 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 2.301e-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 0.012 sec Total time needed 0.019 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:-1.6807,.0104,-.154;-1.0952,-.0364,-1.4433;-.9207,.884,.6582;-2.9696,.5574,-.2755;-1.6968,-1.3359,.3546;-2.0318,-1.3791,1.2551;1.8898,.103,2.045;1.2246,1.4704,.5811;1.1754,-1.8404,1.4624;2.1588,-.8683,-1.1703;1.456,-.5585,-1.7504;.6789,2.1001,-2.4481;1.2811,2.1672,-1.702;1.7056,-1.4775,-.5427;.054,1.4203,-2.1727;2.1526,1.2145,.6301;2.2271,.507,-.0478;1.6297,-.564,2.7134;.7384,-.3006,2.9619;.8861,-2.3883,.7062;-.0323,-2.096,.5532; 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 1524 GEPOL Volume 1047.9791 GEPOL Surface-area 780.4440 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27129888 658.73932684 -1440.01062572 -2410.09535558 970.08472987 -0.12135976 -1557.81912548 776.54782660 2.00608265 45.999997715030 45.999997715030 91.999995430059 -49.192093829478 -4.177813159139 -53.369906988618 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 -681.3702 -681.2273 -681.0591 -530.0340 -530.0161 -529.9767 -529.8346 -529.7609 -529.6974 -191.5305 -35.1567 -33.9268 -33.7629 -30.3139 -29.9310 -29.8786 -29.8180 -29.5650 -29.3319 -16.9521 -15.8782 -15.7503 -15.6795 -15.6003 -15.5503 -15.4150 -14.7580 -14.6448 -12.8989 -12.7726 -12.6459 -12.3821 -12.3068 -12.1967 -12.1437 -11.9364 -11.6040 -11.5619 -11.1207 -10.6853 -9.9617 -9.9216 -9.8595 -9.8065 -9.6827 -9.5689 2.7928 4.0631 4.7655 5.2440 6.1025 6.7073 6.9775 7.6525 7.8159 8.1264 8.7925 9.2389 9.4557 9.9298 10.3490 12.9614 13.5888 13.8016 15.3447 22.3980 23.2270 23.9777 23.9905 24.2168 24.5847 25.3231 25.6973 26.1192 26.2510 26.7124 27.0356 27.4453 27.6714 27.8218 28.1158 28.5037 29.3094 29.8463 29.9189 30.3672 31.2940 31.4790 31.6729 32.0254 32.2840 32.6618 33.0135 33.3149 33.4057 33.7255 33.9914 34.4119 34.9979 35.4226 35.6433 36.3394 36.7444 37.3441 37.8628 38.8441 39.7850 40.0796 40.7872 41.3340 41.7775 45.2421 46.4208 46.8978 47.3926 48.1401 48.2257 48.2891 48.4399 48.5246 48.7151 48.8160 48.9067 48.9521 49.1112 49.2533 49.3973 49.4213 49.5177 49.7586 49.8234 50.1778 50.3208 51.1476 51.3682 52.4469 53.3033 53.7774 54.5027 55.1635 55.6394 57.0703 63.6231 65.8421 66.8832 67.3091 67.4954 67.9155 68.6571 69.3229 70.3976 72.1231 73.5169 73.6404 74.1071 74.5780 74.7841 75.1343 84.0384 87.2032 89.2255 89.3701 270.8460 687.5752 690.8916 693.0385 693.2718 694.9802 696.5243 890.1076 891.0521 898.5507 -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 0.667141 -0.425656 -0.425925 -0.416569 -0.758312 0.467901 0.451731 0.452706 0.443225 -0.919490 0.448926 -0.931892 0.442797 0.455034 0.454944 -0.920742 0.453184 -0.910275 0.455654 -0.945852 0.461470 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 4.3329 9.4257 9.4259 9.4166 8.7583 0.5321 0.5483 0.5473 0.5568 8.9195 0.5511 8.9319 0.5572 0.5450 0.5451 8.9207 0.5468 8.9103 0.5443 8.9459 0.5385 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 0.6671 -0.4257 -0.4259 -0.4166 -0.7583 0.4679 0.4517 0.4527 0.4432 -0.9195 0.4489 -0.9319 0.4428 0.4550 0.4549 -0.9207 0.4532 -0.9103 0.4557 -0.9459 0.4615 3.7114 0.9728 0.9738 0.9766 1.8710 0.7583 0.8225 0.7986 0.8302 1.6193 0.7958 1.5474 0.8010 0.8225 0.8068 1.6232 0.8236 1.6259 0.7785 1.5980 0.8095 3.7114 0.9728 0.9738 0.9766 1.8710 0.7583 0.8225 0.7986 0.8302 1.6193 0.7958 1.5474 0.8010 0.8225 0.8068 1.6232 0.8236 1.6259 0.7785 1.5980 0.8095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8475 0.8872 0.9461 0.9606 0.7499 0.1220 0.1443 0.6774 0.7479 0.1412 0.6892 0.7652 0.6564 0.1564 0.7760 0.7328 0.1659 0.6656 0.7756 0.6838 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008139301 -781.209143676388 15.46461 -15.94785 -0.48324 -3.01505 3.07884 0.06379 3.84889 -2.24606 1.60282 1.67530 4.25828