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:-1.5731,.2077,-.1919;-1.2451,-.8589,-1.0236;-.8921,1.3513,-.7048;-2.933,.4727,-.2699;-1.1378,-.0746,1.1469;-1.49,.5796,1.7484;1.7534,.3765,.3952;.9108,1.9264,1.7766;2.1197,-1.458,1.242;1.273,-2.1328,-1.4967;.3419,-1.9132,-1.3643;1.8179,.5384,-1.3394;.9267,.904,-1.3934;1.6163,-2.3645,-.6136;1.7105,-.4117,-1.5575;.3385,2.7048,1.6983;-.1697,2.545,.8961;1.5256,.1217,1.3185;.5542,-.0463,1.2847;2.5301,-2.3207,.9799;3.4121,-2.0925,.6818; 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 674.6295074272 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 1.943e-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 0.020 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;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:-1.5731,.2077,-.1919;-1.2451,-.8589,-1.0236;-.8921,1.3513,-.7048;-2.933,.4727,-.2699;-1.1378,-.0746,1.1469;-1.49,.5796,1.7484;1.7534,.3765,.3952;.9108,1.9264,1.7766;2.1197,-1.458,1.242;1.273,-2.1328,-1.4967;.3419,-1.9132,-1.3643;1.8179,.5384,-1.3394;.9267,.904,-1.3934;1.6163,-2.3645,-.6136;1.7105,-.4117,-1.5575;.3385,2.7048,1.6983;-.1697,2.545,.8961;1.5256,.1217,1.3185;.5542,-.0463,1.2847;2.5301,-2.3207,.9799;3.4121,-2.0925,.6818; 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 1464 GEPOL Volume 1018.2601 GEPOL Surface-area 724.5006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27770098 674.62950743 -1455.90720841 -2442.04435664 986.13714823 -0.10956106 -1557.95593779 776.67823681 2.00592197 45.999944796497 45.999944796497 91.999889592994 -49.208776156927 -4.188374884240 -53.397151041168 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 -681.5382 -681.3927 -681.2612 -529.9180 -529.9082 -529.8595 -529.8232 -529.8152 -529.6019 -191.5890 -35.4636 -34.1887 -33.9826 -30.3454 -29.9928 -29.8040 -29.6605 -29.5833 -29.2544 -17.1471 -15.9901 -15.9070 -15.8014 -15.7230 -15.5655 -15.3540 -14.9807 -14.8470 -13.2246 -12.9158 -12.8207 -12.6219 -12.3135 -12.1295 -12.0732 -12.0014 -11.6467 -11.5284 -11.2815 -10.8133 -9.9646 -9.8379 -9.8275 -9.6987 -9.5675 -9.5244 3.3718 4.4845 5.2589 5.4478 6.2984 6.6234 7.3119 7.9626 8.1279 8.3533 8.8493 9.3440 9.5464 9.7763 11.2153 13.1573 13.4461 14.3587 15.7505 21.8322 23.3380 23.8431 23.9961 24.4326 24.6600 25.1452 25.6210 25.9638 26.3109 26.5823 26.8730 27.3537 27.7292 28.0330 28.3970 28.6532 29.1643 29.9872 30.1644 31.1588 31.2030 31.7804 32.0662 32.4679 32.6033 32.9662 33.1171 33.4493 33.6946 34.4527 34.6767 35.2903 35.4642 35.7857 36.3869 36.6488 36.9059 37.7310 37.9721 38.6320 39.3001 40.4607 41.4815 42.1230 42.5709 45.0976 46.6328 46.9807 47.6167 48.0123 48.3512 48.4235 48.5397 48.6757 48.7842 48.9652 49.0060 49.2225 49.2723 49.3590 49.5497 49.6525 49.6804 49.7904 49.9556 50.0728 50.4927 51.8068 52.2518 52.3331 53.7170 54.1493 54.5409 55.0627 55.5352 57.7313 63.3927 65.8635 67.1292 67.3586 68.0389 68.7123 69.0139 69.8743 71.2897 72.3021 73.6161 73.8060 74.0533 74.8767 75.7575 76.9290 84.6148 88.1601 89.2299 89.8781 271.3007 688.4427 691.3347 693.1244 693.3329 695.9196 697.3679 890.4524 891.4875 899.2148 -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 0.667594 -0.398978 -0.435020 -0.397686 -0.761331 0.468590 0.449508 0.437030 0.458729 -0.931051 0.456913 -0.929221 0.459129 0.448487 0.449175 -0.948261 0.444344 -0.946459 0.479774 -0.923297 0.452032 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 4.3324 9.3990 9.4350 9.3977 8.7613 0.5314 0.5505 0.5630 0.5413 8.9311 0.5431 8.9292 0.5409 0.5515 0.5508 8.9483 0.5557 8.9465 0.5202 8.9233 0.5480 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 0.6676 -0.3990 -0.4350 -0.3977 -0.7613 0.4686 0.4495 0.4370 0.4587 -0.9311 0.4569 -0.9292 0.4591 0.4485 0.4492 -0.9483 0.4443 -0.9465 0.4798 -0.9233 0.4520 3.7047 1.0094 0.9693 1.0026 1.8717 0.7639 0.8281 0.8316 0.8172 1.6087 0.8031 1.6164 0.8001 0.8267 0.8278 1.5304 0.8108 1.6383 0.7906 1.6098 0.7799 3.7047 1.0094 0.9693 1.0026 1.8717 0.7639 0.8281 0.8316 0.8172 1.6087 0.8031 1.6164 0.8001 0.8267 0.8278 1.5304 0.8108 1.6383 0.7906 1.6098 0.7799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8985 0.8085 0.9724 0.9393 0.7448 0.1422 0.1633 0.6582 0.7268 0.1049 0.1619 0.6519 0.7261 0.6833 0.1553 0.7264 0.6723 0.1433 0.7560 0.6385 0.7806 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 7 17 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008715487 -781.202866304371 16.94430 -16.42559 0.51871 -2.90236 2.57171 -0.33066 4.93541 -4.81235 0.12306 0.62732 1.59453 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:-1.6017,.2073,-.2057;-1.2975,-.8792,-1.0351;-.9303,1.3527,-.7405;-2.9696,.4678,-.2668;-1.1599,-.0999,1.1306;-1.4846,.5591,1.7529;1.7484,.3519,.4006;.9047,1.9508,1.7755;2.1573,-1.4544,1.2304;1.2687,-2.1569,-1.5204;.3466,-1.9278,-1.3457;1.8445,.5521,-1.3624;.9526,.9206,-1.3979;1.6598,-2.3322,-.638;1.714,-.41,-1.5226;.3689,2.7555,1.7043;-.1685,2.5887,.9237;1.5362,.1277,1.3376;.5624,-.0317,1.319;2.5236,-2.341,.9909;3.4143,-2.1464,.683; 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 667.8466120179 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 2.052e-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 0.015 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;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:-1.6017,.2073,-.2057;-1.2975,-.8792,-1.0351;-.9303,1.3527,-.7405;-2.9696,.4678,-.2668;-1.1599,-.0999,1.1306;-1.4846,.5591,1.7529;1.7484,.3519,.4006;.9047,1.9508,1.7755;2.1573,-1.4544,1.2304;1.2687,-2.1569,-1.5204;.3466,-1.9278,-1.3457;1.8445,.5521,-1.3624;.9526,.9206,-1.3979;1.6598,-2.3322,-.638;1.714,-.41,-1.5226;.3689,2.7555,1.7043;-.1685,2.5887,.9237;1.5362,.1277,1.3376;.5624,-.0317,1.319;2.5236,-2.341,.9909;3.4143,-2.1464,.683; 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 1475 GEPOL Volume 1027.1322 GEPOL Surface-area 736.5566 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27773279 667.84661202 -1449.12434481 -2428.30076495 979.17642014 -0.11272111 -1557.83599511 776.55826232 2.00607742 45.999923766641 45.999923766641 91.999847533283 -49.192152718367 -4.184271527893 -53.376424246261 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 -681.4712 -681.3961 -681.2117 -529.9852 -529.9671 -529.9564 -529.8883 -529.8393 -529.6562 -191.6265 -35.3480 -34.0906 -33.9245 -30.3376 -29.9690 -29.8321 -29.6396 -29.6195 -29.3090 -17.0667 -15.9108 -15.8088 -15.7784 -15.6498 -15.5348 -15.3363 -14.9067 -14.7621 -13.1507 -12.8528 -12.7951 -12.5687 -12.3072 -12.1452 -12.1047 -12.0218 -11.6647 -11.5677 -11.2516 -10.8101 -9.9330 -9.8877 -9.8389 -9.7618 -9.6724 -9.5826 3.2293 4.3602 5.1438 5.3874 6.1976 6.5210 7.2915 7.8485 8.0476 8.3758 8.7598 9.2661 9.3707 9.6507 10.8648 13.1378 13.3855 14.2826 15.5855 21.9661 23.3510 23.8557 23.9236 24.4133 24.7611 25.3622 25.7052 26.0078 26.3506 26.6379 26.8828 27.3592 27.7606 28.1383 28.3542 28.6984 29.0818 30.0695 30.1536 31.0815 31.2972 31.6709 31.9049 32.3168 32.5990 32.8499 32.8993 33.3527 33.5238 34.3318 34.4531 35.2384 35.3838 35.4780 36.0995 36.4070 36.8000 37.6787 37.7611 38.5365 39.3367 40.7707 41.4337 42.5125 43.0321 44.8847 46.5816 46.9159 47.5278 47.9819 48.3051 48.3647 48.5232 48.6064 48.7770 48.9102 48.9497 49.1962 49.2542 49.3277 49.4816 49.5137 49.6272 49.6464 49.9452 49.9823 50.3259 51.5868 52.0781 52.2419 53.6708 54.2436 54.5900 55.0064 55.5025 57.3732 63.2688 65.6910 66.9939 67.0829 68.2918 68.5099 68.8274 69.5105 70.8096 72.0834 73.4265 73.6483 73.8077 74.4596 75.3031 76.2873 84.4075 87.8148 89.1709 89.5522 270.9749 688.1577 691.2238 693.1689 693.3696 695.9035 697.1629 890.2312 891.2953 898.8444 -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 0.677711 -0.406369 -0.436921 -0.403602 -0.761705 0.467905 0.447871 0.436443 0.457672 -0.929429 0.455601 -0.925828 0.457968 0.446992 0.446439 -0.943654 0.443437 -0.939556 0.476202 -0.920313 0.453136 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 4.3223 9.4064 9.4369 9.4036 8.7617 0.5321 0.5521 0.5636 0.5423 8.9294 0.5444 8.9258 0.5420 0.5530 0.5536 8.9437 0.5566 8.9396 0.5238 8.9203 0.5469 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 0.6777 -0.4064 -0.4369 -0.4036 -0.7617 0.4679 0.4479 0.4364 0.4577 -0.9294 0.4556 -0.9258 0.4580 0.4470 0.4464 -0.9437 0.4434 -0.9396 0.4762 -0.9203 0.4531 3.6931 0.9988 0.9670 0.9946 1.8715 0.7635 0.8286 0.8314 0.8178 1.6090 0.8036 1.6173 0.8000 0.8283 0.8300 1.5337 0.8086 1.6440 0.7942 1.6147 0.7785 3.6931 0.9988 0.9670 0.9946 1.8715 0.7635 0.8286 0.8314 0.8178 1.6090 0.8036 1.6173 0.8000 0.8283 0.8300 1.5337 0.8086 1.6440 0.7942 1.6147 0.7785 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8907 0.8165 0.9638 0.9412 0.7459 0.1391 0.1600 0.6626 0.7291 0.1028 0.1603 0.6549 0.7292 0.6821 0.1548 0.7310 0.6746 0.1460 0.7623 0.6462 0.7801 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 7 17 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008576354 -781.206122164011 17.27837 -16.63207 0.64630 -2.84132 2.54790 -0.29342 5.11832 -4.84726 0.27106 0.75978 1.93121 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:-1.6458,.192,-.2198;-1.3681,-.9212,-1.0403;-.9784,1.3277,-.7838;-3.0202,.4603,-.2602;-1.1855,-.1203,1.1124;-1.47,.5504,1.7491;1.7572,.3651,.4366;.927,2.0067,1.761;2.1898,-1.4704,1.2252;1.2819,-2.1568,-1.5311;.3589,-1.9489,-1.3362;1.8716,.5616,-1.3581;.9895,.9517,-1.407;1.6876,-2.3244,-.6547;1.7142,-.3908,-1.5311;.3912,2.8128,1.7262;-.1619,2.6564,.9553;1.5424,.1281,1.3667;.5739,-.0434,1.3265;2.5136,-2.3712,.982;3.4211,-2.2105,.6946; 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 660.9862164957 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 2.161e-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 0.015 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;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:-1.6458,.192,-.2198;-1.3681,-.9212,-1.0403;-.9784,1.3277,-.7838;-3.0202,.4603,-.2602;-1.1855,-.1203,1.1124;-1.47,.5504,1.7491;1.7572,.3651,.4366;.927,2.0067,1.761;2.1898,-1.4704,1.2252;1.2819,-2.1568,-1.5311;.3589,-1.9489,-1.3362;1.8716,.5616,-1.3581;.9895,.9517,-1.407;1.6876,-2.3244,-.6547;1.7142,-.3908,-1.5311;.3912,2.8128,1.7262;-.1619,2.6564,.9553;1.5424,.1281,1.3667;.5739,-.0434,1.3265;2.5136,-2.3712,.982;3.4211,-2.2105,.6946; 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 1489 GEPOL Volume 1035.8075 GEPOL Surface-area 749.7755 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27567957 660.98621650 -1442.26189606 -2414.62685136 972.36495530 -0.11453059 -1557.76685212 776.49117255 2.00616170 45.999924463614 45.999924463614 91.999848927228 -49.183308374751 -4.180830060398 -53.364138435149 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 -681.3834 -681.3543 -681.1660 -530.0177 -529.9895 -529.9513 -529.9498 -529.8218 -529.7131 -191.6417 -35.2150 -33.9767 -33.8473 -30.3351 -29.9637 -29.8604 -29.6911 -29.5748 -29.3534 -16.9785 -15.8350 -15.7518 -15.7294 -15.6251 -15.4904 -15.3507 -14.8173 -14.6694 -13.0723 -12.8112 -12.7048 -12.5081 -12.2975 -12.1814 -12.0912 -12.0371 -11.6540 -11.5607 -11.2001 -10.7751 -9.9562 -9.9104 -9.8593 -9.7745 -9.7077 -9.6082 3.1111 4.2612 5.0420 5.2977 6.0865 6.4147 7.2793 7.7609 7.9539 8.3651 8.6751 9.1555 9.2628 9.5110 10.6570 13.0668 13.3400 14.1725 15.4291 22.0955 23.3711 23.8375 23.8803 24.4137 24.8425 25.4418 25.8055 26.0410 26.3777 26.7064 26.9052 27.3718 27.7713 28.1296 28.4073 28.6943 28.9945 30.0485 30.2525 30.9093 31.2951 31.5006 31.8153 32.2057 32.5584 32.5749 32.9425 33.2750 33.4009 34.1620 34.3068 34.9418 35.2364 35.4105 35.8577 36.2189 36.7414 37.5653 37.6645 38.4751 39.4392 40.7733 41.0971 42.5656 42.9696 44.7355 46.4572 46.8254 47.4948 47.9575 48.2621 48.3353 48.4548 48.5607 48.7441 48.8597 48.9435 49.1471 49.2402 49.2807 49.3155 49.4677 49.5511 49.6463 49.8953 49.9925 50.2696 51.4116 51.8566 52.1845 53.4085 54.0940 54.4933 55.0060 55.4585 57.2016 63.1748 65.5177 66.7729 66.9343 68.0417 68.2944 68.6731 69.2995 70.3223 71.9348 73.3776 73.4545 73.6226 74.3519 74.7134 75.7215 84.1717 87.4597 89.0281 89.3284 270.6927 687.9347 690.9395 693.0554 693.2319 695.7182 696.7872 890.0997 891.0819 898.5341 -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 0.685220 -0.415492 -0.437511 -0.410732 -0.762266 0.466538 0.447979 0.436470 0.456528 -0.928359 0.453668 -0.922961 0.455971 0.447232 0.446201 -0.937589 0.443231 -0.933666 0.472067 -0.917051 0.454522 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 4.3148 9.4155 9.4375 9.4107 8.7623 0.5335 0.5520 0.5635 0.5435 8.9284 0.5463 8.9230 0.5440 0.5528 0.5538 8.9376 0.5568 8.9337 0.5279 8.9171 0.5455 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 0.6852 -0.4155 -0.4375 -0.4107 -0.7623 0.4665 0.4480 0.4365 0.4565 -0.9284 0.4537 -0.9230 0.4560 0.4472 0.4462 -0.9376 0.4432 -0.9337 0.4721 -0.9171 0.4545 3.6849 0.9855 0.9646 0.9853 1.8697 0.7642 0.8273 0.8299 0.8181 1.6083 0.8038 1.6176 0.7996 0.8283 0.8296 1.5388 0.8047 1.6478 0.7982 1.6193 0.7772 3.6849 0.9855 0.9646 0.9853 1.8697 0.7642 0.8273 0.8299 0.8181 1.6083 0.8038 1.6176 0.7996 0.8283 0.8296 1.5388 0.8047 1.6478 0.7982 1.6193 0.7772 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8824 0.8305 0.9533 0.9446 0.7469 0.1338 0.1529 0.6693 0.7325 0.1557 0.6603 0.7346 0.6811 0.1513 0.7379 0.6784 0.1473 0.7695 0.6570 0.7792 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008399837 -781.207605847186 17.75532 -16.90451 0.85080 -2.64314 2.41323 -0.22991 5.22877 -4.91460 0.31417 0.93564 2.37822 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:-1.6858,.1682,-.2295;-1.4255,-.9691,-1.0326;-1.0256,1.288,-.8271;-3.0641,.4416,-.2529;-1.2023,-.1206,1.0998;-1.4573,.5627,1.7337;1.772,.3729,.4618;.9345,2.0405,1.7658;2.1875,-1.5088,1.2142;1.2982,-2.1445,-1.5391;.3704,-1.9672,-1.3423;1.8899,.5865,-1.3557;1.0083,.9722,-1.4188;1.7005,-2.3244,-.6667;1.7354,-.3654,-1.5226;.4271,2.8661,1.7382;-.1536,2.7197,.9841;1.5573,.1291,1.3872;.5913,-.0393,1.3415;2.5082,-2.4038,.9668;3.4237,-2.2494,.7073; 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 655.6892711802 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 2.226e-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 0.014 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;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:-1.6858,.1682,-.2295;-1.4255,-.9691,-1.0326;-1.0256,1.288,-.8271;-3.0641,.4416,-.2529;-1.2023,-.1206,1.0998;-1.4573,.5627,1.7337;1.772,.3729,.4618;.9345,2.0405,1.7658;2.1875,-1.5088,1.2142;1.2982,-2.1445,-1.5391;.3704,-1.9672,-1.3423;1.8899,.5865,-1.3557;1.0083,.9722,-1.4188;1.7005,-2.3244,-.6667;1.7354,-.3654,-1.5226;.4271,2.8661,1.7382;-.1536,2.7197,.9841;1.5573,.1291,1.3872;.5913,-.0393,1.3415;2.5082,-2.4038,.9668;3.4237,-2.2494,.7073; 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 1507 GEPOL Volume 1042.4149 GEPOL Surface-area 760.7511 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27361536 655.68927118 -1436.96288654 -2404.05477293 967.09188638 -0.11607569 -1557.75724099 776.48362562 2.00616882 45.999948572844 45.999948572844 91.999897145687 -49.182499545888 -4.178744951775 -53.361244497663 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 -681.3180 -681.2978 -681.1316 -530.0495 -529.9890 -529.9882 -529.9398 -529.7818 -529.7578 -191.6229 -35.1323 -33.8979 -33.7910 -30.3464 -29.9696 -29.9107 -29.7146 -29.5729 -29.3888 -16.9306 -15.8215 -15.7330 -15.7240 -15.6496 -15.4685 -15.3627 -14.7583 -14.6156 -13.0149 -12.7853 -12.6300 -12.4809 -12.2865 -12.1986 -12.0773 -12.0471 -11.6308 -11.5418 -11.1548 -10.7363 -9.9772 -9.9231 -9.8828 -9.7867 -9.7443 -9.6079 3.0252 4.1874 4.9870 5.2716 5.9952 6.3440 7.2636 7.6990 7.9010 8.3385 8.6151 9.0540 9.1895 9.4601 10.5893 13.0361 13.3210 14.0942 15.3506 22.2001 23.3987 23.7937 23.8972 24.4300 24.8642 25.5028 25.8838 26.1047 26.4092 26.7161 26.9026 27.3798 27.7673 28.0726 28.4223 28.6621 28.9390 30.0297 30.3120 30.8196 31.2244 31.3753 31.8183 32.1909 32.3190 32.5099 32.9809 33.2343 33.2645 34.0393 34.2908 34.6419 35.1475 35.4130 35.7111 36.1695 36.7216 37.4735 37.6863 38.5384 39.4774 40.5492 40.7880 42.4851 42.9818 44.7459 46.3978 46.8041 47.5216 47.9485 48.2342 48.3021 48.4030 48.5453 48.7240 48.8297 48.9063 49.0887 49.2222 49.2374 49.2746 49.4548 49.5041 49.6391 49.8734 49.9674 50.2422 51.3042 51.7553 52.1427 53.2152 54.0245 54.4013 54.9992 55.3980 57.1600 63.1956 65.4810 66.6239 66.8718 67.8691 68.1236 68.5204 69.2329 69.9670 71.9037 73.2493 73.5441 73.6490 74.2166 74.5691 75.3508 84.0878 87.2738 88.9357 89.2642 270.6150 687.7845 690.6788 692.9535 693.1674 695.5182 696.4658 890.0877 890.9521 898.3812 -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 0.685727 -0.421279 -0.436602 -0.415724 -0.761820 0.465847 0.447603 0.436094 0.455743 -0.927430 0.452400 -0.921435 0.454540 0.448134 0.446380 -0.933228 0.443820 -0.929460 0.468750 -0.914087 0.456025 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 4.3143 9.4213 9.4366 9.4157 8.7618 0.5342 0.5524 0.5639 0.5443 8.9274 0.5476 8.9214 0.5455 0.5519 0.5536 8.9332 0.5562 8.9295 0.5313 8.9141 0.5440 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 0.6857 -0.4213 -0.4366 -0.4157 -0.7618 0.4658 0.4476 0.4361 0.4557 -0.9274 0.4524 -0.9214 0.4545 0.4481 0.4464 -0.9332 0.4438 -0.9295 0.4687 -0.9141 0.4560 3.6854 0.9767 0.9635 0.9787 1.8692 0.7642 0.8270 0.8293 0.8188 1.6082 0.8037 1.6171 0.7995 0.8274 0.8289 1.5419 0.8005 1.6491 0.8011 1.6232 0.7759 3.6854 0.9767 0.9635 0.9787 1.8692 0.7642 0.8270 0.8293 0.8188 1.6082 0.8037 1.6171 0.7995 0.8274 0.8289 1.5419 0.8005 1.6491 0.8011 1.6232 0.7759 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8780 0.8436 0.9457 0.9499 0.7474 0.1281 0.1478 0.6749 0.7349 0.1499 0.6665 0.7392 0.6804 0.1482 0.7428 0.6811 0.1474 0.7747 0.6662 0.7781 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008250806 -781.208191136266 18.12466 -17.17670 0.94796 -2.40890 2.18170 -0.22720 5.32286 -4.95030 0.37257 1.04358 2.65257 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:-1.7116,.148,-.2335;-1.4572,-1.005,-1.0167;-1.0608,1.2534,-.8593;-3.0917,.4174,-.2486;-1.214,-.1087,1.0955;-1.4548,.5871,1.716;1.7854,.3809,.4781;.9515,2.0706,1.7698;2.1962,-1.5307,1.2205;1.3087,-2.1328,-1.5515;.3785,-1.9743,-1.3517;1.8993,.604,-1.3515;1.0194,.9912,-1.4205;1.7123,-2.3257,-.6818;1.7439,-.3471,-1.5185;.4332,2.8856,1.7556;-.1362,2.761,.9931;1.5651,.1355,1.4;.6027,-.0369,1.3488;2.4976,-2.4263,.954;3.4226,-2.2921,.7153; 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 652.9110764672 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 2.243e-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:-1.7116,.148,-.2335;-1.4572,-1.005,-1.0167;-1.0608,1.2534,-.8593;-3.0917,.4174,-.2486;-1.214,-.1087,1.0955;-1.4548,.5871,1.716;1.7854,.3809,.4781;.9515,2.0706,1.7698;2.1962,-1.5307,1.2205;1.3087,-2.1328,-1.5515;.3785,-1.9743,-1.3517;1.8993,.604,-1.3515;1.0194,.9912,-1.4205;1.7123,-2.3257,-.6818;1.7439,-.3471,-1.5185;.4332,2.8856,1.7556;-.1362,2.761,.9931;1.5651,.1355,1.4;.6027,-.0369,1.3488;2.4976,-2.4263,.954;3.4226,-2.2921,.7153; 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 1513 GEPOL Volume 1045.2583 GEPOL Surface-area 766.6702 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27245650 652.91107647 -1434.18353296 -2398.57433918 964.39080622 -0.11671957 -1557.77734680 776.50489031 2.00613978 45.999944551052 45.999944551052 91.999889102104 -49.185452852652 -4.177987045619 -53.363439898272 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 -681.2763 -681.2366 -681.1060 -530.0538 -530.0305 -529.9867 -529.9335 -529.7732 -529.7506 -191.5834 -35.1025 -33.8602 -33.7599 -30.3405 -29.9738 -29.9256 -29.7535 -29.5780 -29.4074 -16.9129 -15.8152 -15.7365 -15.7128 -15.6602 -15.4829 -15.4291 -14.7336 -14.5975 -12.9840 -12.7580 -12.5912 -12.4687 -12.2706 -12.2063 -12.0576 -12.0429 -11.6091 -11.5250 -11.1210 -10.7087 -9.9994 -9.9236 -9.8946 -9.8026 -9.7505 -9.5963 2.9918 4.1612 4.9502 5.2651 5.9573 6.3210 7.2719 7.6874 7.8642 8.2978 8.5969 8.9616 9.1548 9.4037 10.5951 13.0557 13.3302 14.0812 15.3571 22.2909 23.4186 23.8232 23.9100 24.4509 24.8680 25.5208 25.9236 26.1215 26.4067 26.7161 26.9085 27.4157 27.7629 28.0011 28.4174 28.6126 28.8877 30.0145 30.3279 30.7720 31.1751 31.2839 31.8171 32.1772 32.2141 32.4678 32.9698 33.1548 33.2417 33.9782 34.2648 34.4762 35.1091 35.4168 35.6340 36.1487 36.7405 37.4658 37.7213 38.5431 39.4409 40.1737 40.6994 42.4142 42.9657 44.8286 46.4406 46.8592 47.5500 47.9658 48.2359 48.2957 48.3976 48.5517 48.7234 48.8218 48.8942 49.0627 49.1704 49.2419 49.3045 49.4436 49.4751 49.6473 49.8617 49.9403 50.2485 51.2434 51.7110 52.1148 53.1243 53.9695 54.3258 55.0127 55.4091 57.1930 63.2886 65.5529 66.6135 66.9058 67.8174 68.0395 68.3296 69.1618 69.7860 71.9524 73.3321 73.6525 73.6568 74.1104 74.4648 75.1095 84.1008 87.2488 88.9572 89.3107 270.6967 687.6742 690.5200 692.8182 693.0929 695.3891 696.2400 890.1616 890.9388 898.3782 -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 0.680994 -0.422508 -0.434749 -0.417668 -0.761647 0.465170 0.447404 0.436836 0.455152 -0.927183 0.451744 -0.920714 0.453715 0.448843 0.446504 -0.931564 0.444959 -0.927540 0.466699 -0.911695 0.457249 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 4.3190 9.4225 9.4347 9.4177 8.7616 0.5348 0.5526 0.5632 0.5448 8.9272 0.5483 8.9207 0.5463 0.5512 0.5535 8.9316 0.5550 8.9275 0.5333 8.9117 0.5428 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 0.6810 -0.4225 -0.4347 -0.4177 -0.7616 0.4652 0.4474 0.4368 0.4552 -0.9272 0.4517 -0.9207 0.4537 0.4488 0.4465 -0.9316 0.4450 -0.9275 0.4667 -0.9117 0.4572 3.6924 0.9742 0.9643 0.9757 1.8683 0.7647 0.8269 0.8283 0.8187 1.6080 0.8036 1.6166 0.7994 0.8265 0.8286 1.5435 0.7975 1.6488 0.8029 1.6264 0.7749 3.6924 0.9742 0.9643 0.9757 1.8683 0.7647 0.8269 0.8283 0.8187 1.6080 0.8036 1.6166 0.7994 0.8265 0.8286 1.5435 0.7975 1.6488 0.8029 1.6264 0.7749 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8782 0.8533 0.9425 0.9537 0.7475 0.1241 0.1449 0.6780 0.7360 0.1452 0.6713 0.7415 0.6797 0.1469 0.7458 0.6821 0.1475 0.7769 0.6723 0.7771 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008155090 -781.208432244016 18.40409 -17.32708 1.07701 -2.19052 1.98162 -0.20890 5.35446 -4.97054 0.38392 1.16232 2.95437 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:-1.7204,.1361,-.2348;-1.4642,-1.0235,-1.0022;-1.0764,1.2323,-.8765;-3.101,.3977,-.2481;-1.2185,-.0962,1.0957;-1.4538,.6123,1.7018;1.7928,.3873,.4832;.9465,2.0703,1.7782;2.1941,-1.5488,1.2215;1.3167,-2.1246,-1.5564;.3851,-1.9726,-1.3634;1.9002,.6109,-1.3478;1.0221,1.0022,-1.4163;1.7148,-2.3242,-.6844;1.7423,-.3389,-1.5204;.4516,2.9009,1.7543;-.1395,2.7805,1.0044;1.5718,.1381,1.4035;.6103,-.0327,1.3551;2.4958,-2.4406,.9504;3.4198,-2.3114,.7155; 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 652.0287698267 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 2.234e-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 0.013 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;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:-1.7204,.1361,-.2348;-1.4642,-1.0235,-1.0022;-1.0764,1.2323,-.8765;-3.101,.3977,-.2481;-1.2185,-.0962,1.0957;-1.4538,.6123,1.7018;1.7928,.3873,.4832;.9465,2.0703,1.7782;2.1941,-1.5488,1.2215;1.3167,-2.1246,-1.5564;.3851,-1.9726,-1.3634;1.9002,.6109,-1.3478;1.0221,1.0022,-1.4163;1.7148,-2.3242,-.6844;1.7423,-.3389,-1.5204;.4516,2.9009,1.7543;-.1395,2.7805,1.0044;1.5718,.1381,1.4035;.6103,-.0327,1.3551;2.4958,-2.4406,.9504;3.4198,-2.3114,.7155; 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 1515 GEPOL Volume 1045.2883 GEPOL Surface-area 768.5822 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27218047 652.02876983 -1433.30095030 -2396.81973660 963.51878630 -0.11708874 -1557.79224312 776.52006265 2.00611976 45.999950017211 45.999950017211 91.999900034423 -49.187521153465 -4.177921207095 -53.365442360560 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 -681.2675 -681.2247 -681.0863 -530.0473 -530.0274 -529.9836 -529.9360 -529.7817 -529.7143 -191.5358 -35.1102 -33.8584 -33.7552 -30.3418 -29.9700 -29.9396 -29.7329 -29.5777 -29.4083 -16.9059 -15.8239 -15.7571 -15.7207 -15.6778 -15.4808 -15.4304 -14.7372 -14.6025 -12.9720 -12.7417 -12.5854 -12.4605 -12.2660 -12.2022 -12.0525 -12.0277 -11.6018 -11.5190 -11.1076 -10.6902 -10.0069 -9.9254 -9.8942 -9.7996 -9.7543 -9.5795 2.9760 4.1382 4.9463 5.2860 5.9342 6.3204 7.2826 7.6927 7.8674 8.2901 8.5917 8.9239 9.1452 9.3927 10.6239 13.1037 13.3619 14.0972 15.4091 22.3409 23.4199 23.8296 23.9378 24.4717 24.8693 25.5197 25.9448 26.1385 26.4182 26.6992 26.9046 27.4007 27.7689 27.9622 28.4147 28.5813 28.8683 30.0116 30.3285 30.7448 31.1444 31.2570 31.8243 32.1225 32.2450 32.4567 32.9388 33.1032 33.2492 33.9759 34.2442 34.4297 35.0950 35.4175 35.6125 36.1664 36.7635 37.4918 37.7473 38.5754 39.3400 40.0580 40.6899 42.3747 42.9618 44.9221 46.5171 46.9392 47.5760 47.9890 48.2458 48.2953 48.4134 48.5723 48.7351 48.8057 48.8931 49.0531 49.1709 49.2384 49.3702 49.4551 49.4893 49.6585 49.8641 49.9658 50.2487 51.2433 51.7390 52.1156 53.1042 53.9995 54.3000 54.9918 55.4337 57.2429 63.3812 65.6594 66.5672 66.9855 67.8287 68.0559 68.2915 69.1543 69.7275 72.0258 73.2703 73.6179 73.7027 74.0864 74.4906 75.0807 84.1664 87.3171 89.0330 89.3969 270.8406 687.6433 690.4498 692.7756 693.1009 695.3338 696.1622 890.2582 890.9749 898.4410 -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 0.675498 -0.420952 -0.433459 -0.417742 -0.761056 0.464686 0.447434 0.436632 0.454911 -0.926960 0.451773 -0.920768 0.453479 0.448975 0.446793 -0.931276 0.445487 -0.926998 0.465893 -0.910228 0.457877 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 4.3245 9.4210 9.4335 9.4177 8.7611 0.5353 0.5526 0.5634 0.5451 8.9270 0.5482 8.9208 0.5465 0.5510 0.5532 8.9313 0.5545 8.9270 0.5341 8.9102 0.5421 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 0.6755 -0.4210 -0.4335 -0.4177 -0.7611 0.4647 0.4474 0.4366 0.4549 -0.9270 0.4518 -0.9208 0.4535 0.4490 0.4468 -0.9313 0.4455 -0.9270 0.4659 -0.9102 0.4579 3.7001 0.9758 0.9650 0.9751 1.8684 0.7650 0.8270 0.8287 0.8188 1.6084 0.8034 1.6163 0.7993 0.8262 0.8283 1.5432 0.7961 1.6484 0.8035 1.6282 0.7744 3.7001 0.9758 0.9650 0.9751 1.8684 0.7650 0.8270 0.8287 0.8188 1.6084 0.8034 1.6163 0.7993 0.8262 0.8283 1.5432 0.7961 1.6484 0.8035 1.6282 0.7744 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8809 0.8582 0.9421 0.9557 0.7479 0.1222 0.1444 0.6786 0.7355 0.1423 0.6743 0.7419 0.6794 0.1470 0.7466 0.6818 0.1475 0.7778 0.6748 0.7765 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008119368 -781.208541326116 18.46243 -17.39355 1.06888 -2.06029 1.84911 -0.21119 5.36667 -4.97595 0.39072 1.15748 2.94209 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:-1.7177,.1338,-.2339;-1.4576,-1.0264,-.9942;-1.0761,1.2279,-.8787;-3.0984,.3903,-.249;-1.2177,-.0897,1.0985;-1.4512,.628,1.6959;1.7948,.3869,.4805;.9447,2.0673,1.7786;2.1965,-1.5493,1.2224;1.3184,-2.1181,-1.5587;.3854,-1.9686,-1.3688;1.8945,.6133,-1.3461;1.0145,1.0002,-1.4126;1.714,-2.3233,-.6866;1.7424,-.3379,-1.5189;.446,2.8948,1.756;-.1396,2.7799,1.0028;1.5737,.1423,1.4025;.6125,-.031,1.3561;2.4914,-2.4425,.9476;3.4194,-2.3228,.7196; 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 652.6252788050 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 2.221e-02 Time for diagonalization 0.013 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 0.028 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:-1.7177,.1338,-.2339;-1.4576,-1.0264,-.9942;-1.0761,1.2279,-.8787;-3.0984,.3903,-.249;-1.2177,-.0897,1.0985;-1.4512,.628,1.6959;1.7948,.3869,.4805;.9447,2.0673,1.7786;2.1965,-1.5493,1.2224;1.3184,-2.1181,-1.5587;.3854,-1.9686,-1.3688;1.8945,.6133,-1.3461;1.0145,1.0002,-1.4126;1.714,-2.3233,-.6866;1.7424,-.3379,-1.5189;.446,2.8948,1.756;-.1396,2.7799,1.0028;1.5737,.1423,1.4025;.6125,-.031,1.3561;2.4914,-2.4425,.9476;3.4194,-2.3228,.7196; 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 1513 GEPOL Volume 1044.1827 GEPOL Surface-area 767.1810 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27252693 652.62527880 -1433.89780573 -2398.03713610 964.13933037 -0.11696904 -1557.80378144 776.53125452 2.00610571 45.999952494382 45.999952494382 91.999904988764 -49.188737289462 -4.178264502777 -53.367001792239 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 -681.2834 -681.2320 -681.0831 -530.0473 -530.0413 -529.9771 -529.9363 -529.7592 -529.7089 -191.5268 -35.1304 -33.8756 -33.7635 -30.3374 -29.9671 -29.9359 -29.7332 -29.5710 -29.4009 -16.9081 -15.8279 -15.7606 -15.7256 -15.6783 -15.4934 -15.4376 -14.7508 -14.6153 -12.9757 -12.7381 -12.5970 -12.4641 -12.2695 -12.2009 -12.0471 -12.0187 -11.6077 -11.5212 -11.1112 -10.6896 -10.0092 -9.9214 -9.8919 -9.7962 -9.7506 -9.5715 2.9863 4.1409 4.9480 5.2981 5.9376 6.3379 7.2897 7.7074 7.8725 8.2912 8.6112 8.9169 9.1660 9.3903 10.6447 13.1281 13.3794 14.1068 15.4436 22.3501 23.4213 23.8400 23.9462 24.4674 24.8594 25.5106 25.9394 26.1320 26.4195 26.6979 26.9034 27.3992 27.7656 27.9453 28.4178 28.5775 28.8668 30.0269 30.3286 30.7533 31.1461 31.2737 31.8333 32.1301 32.2625 32.4631 32.9293 33.0953 33.2541 33.9921 34.2625 34.4316 35.1046 35.4181 35.6095 36.1807 36.7756 37.5119 37.7557 38.5702 39.3243 40.0576 40.6845 42.4202 42.9533 44.9646 46.5583 46.9743 47.5811 48.0025 48.2571 48.3012 48.4243 48.5818 48.7364 48.8074 48.8949 49.0567 49.1642 49.2422 49.3960 49.4556 49.5043 49.6695 49.8811 49.9810 50.2669 51.2556 51.7662 52.1286 53.1475 54.0275 54.2913 54.9818 55.4569 57.2524 63.4095 65.7113 66.6214 67.0474 67.8395 68.0905 68.2819 69.1860 69.7473 72.0573 73.3159 73.6568 73.6841 74.0630 74.4953 75.0728 84.2033 87.3784 89.0764 89.4458 270.9108 687.6432 690.4794 692.7785 693.1204 695.3428 696.1694 890.3088 891.0038 898.4929 -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 0.672421 -0.419069 -0.432652 -0.417229 -0.760797 0.464321 0.447480 0.436611 0.454987 -0.927147 0.451959 -0.921437 0.453549 0.449280 0.446996 -0.931210 0.445415 -0.927277 0.465751 -0.910197 0.458245 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 9.4191 9.4327 9.4172 8.7608 0.5357 0.5525 0.5634 0.5450 8.9271 0.5480 8.9214 0.5465 0.5507 0.5530 8.9312 0.5546 8.9273 0.5342 8.9102 0.5418 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 -0.4191 -0.4327 -0.4172 -0.7608 0.4643 0.4475 0.4366 0.4550 -0.9271 0.4520 -0.9214 0.4535 0.4493 0.4470 -0.9312 0.4454 -0.9273 0.4658 -0.9102 0.4582 3.7042 0.9783 0.9661 0.9755 1.8686 0.7656 0.8271 0.8291 0.8186 1.6086 0.8033 1.6159 0.7996 0.8258 0.8282 1.5435 0.7962 1.6481 0.8036 1.6284 0.7741 3.7042 0.9783 0.9661 0.9755 1.8686 0.7656 0.8271 0.8291 0.8186 1.6086 0.8033 1.6159 0.7996 0.8258 0.8282 1.5435 0.7962 1.6481 0.8036 1.6284 0.7741 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8831 0.8587 0.9427 0.9561 0.7479 0.1220 0.1452 0.6779 0.7350 0.1416 0.6747 0.7414 0.6790 0.1479 0.7459 0.6807 0.1475 0.7778 0.6750 0.7761 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008129973 -781.208592336218 18.44954 -17.36363 1.08590 -2.03520 1.81145 -0.22374 5.35201 -4.97250 0.37951 1.17187 2.97865 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:-1.7114,.1354,-.2332;-1.4483,-1.0246,-.9905;-1.071,1.2303,-.8782;-3.0926,.3892,-.2508;-1.2143,-.0855,1.101;-1.4476,.6373,1.6933;1.7934,.3872,.477;.9397,2.0591,1.7763;2.1954,-1.5492,1.2219;1.3187,-2.1158,-1.5591;.3855,-1.964,-1.3696;1.8887,.6111,-1.344;1.008,.9975,-1.4084;1.7148,-2.3202,-.6867;1.7375,-.3407,-1.5178;.4455,2.8897,1.7518;-.1478,2.7711,1.005;1.5744,.1436,1.4004;.613,-.0308,1.3559;2.4907,-2.4423,.949;3.4179,-2.3234,.7199; 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 653.3569827821 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 2.215e-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 0.013 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;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:-1.7114,.1354,-.2332;-1.4483,-1.0246,-.9905;-1.071,1.2303,-.8782;-3.0926,.3892,-.2508;-1.2143,-.0855,1.101;-1.4476,.6373,1.6933;1.7934,.3872,.477;.9397,2.0591,1.7763;2.1954,-1.5492,1.2219;1.3187,-2.1158,-1.5591;.3855,-1.964,-1.3696;1.8887,.6111,-1.344;1.008,.9975,-1.4084;1.7148,-2.3202,-.6867;1.7375,-.3407,-1.5178;.4455,2.8897,1.7518;-.1478,2.7711,1.005;1.5744,.1436,1.4004;.613,-.0308,1.3559;2.4907,-2.4423,.949;3.4179,-2.3234,.7199; 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 1515 GEPOL Volume 1043.1586 GEPOL Surface-area 765.4925 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27292374 653.35698278 -1434.62990653 -2399.48186552 964.85195899 -0.11688990 -1557.80245498 776.52953123 2.00610845 45.999956883063 45.999956883063 91.999913766127 -49.188591617416 -4.178532001853 -53.367123619269 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 -681.2925 -681.2415 -681.0823 -530.0467 -530.0356 -529.9724 -529.9416 -529.7536 -529.7140 -191.5263 -35.1405 -33.8880 -33.7681 -30.3389 -29.9662 -29.9362 -29.7265 -29.5678 -29.3961 -16.9104 -15.8319 -15.7657 -15.7295 -15.6773 -15.4864 -15.4340 -14.7577 -14.6211 -12.9832 -12.7401 -12.6075 -12.4667 -12.2733 -12.1997 -12.0500 -12.0186 -11.6141 -11.5234 -11.1167 -10.6955 -10.0079 -9.9190 -9.8895 -9.7928 -9.7502 -9.5709 2.9952 4.1413 4.9587 5.3140 5.9446 6.3592 7.2923 7.7202 7.8848 8.3007 8.6273 8.9297 9.1846 9.3956 10.6494 13.1327 13.3855 14.1086 15.4527 22.3415 23.4127 23.8396 23.9419 24.4641 24.8537 25.5038 25.9320 26.1297 26.4205 26.6954 26.8973 27.3961 27.7675 27.9504 28.4230 28.5891 28.8766 30.0482 30.3325 30.7669 31.1633 31.3003 31.8445 32.1533 32.2832 32.4810 32.9317 33.1001 33.2608 34.0164 34.2871 34.4467 35.1174 35.4190 35.6221 36.1963 36.7761 37.5168 37.7548 38.5823 39.3371 40.0950 40.7045 42.4564 42.9634 44.9640 46.5705 46.9742 47.5752 48.0072 48.2588 48.2993 48.4270 48.5816 48.7373 48.8076 48.8979 49.0644 49.1724 49.2467 49.3990 49.4591 49.5084 49.6711 49.8849 49.9948 50.2641 51.2716 51.7822 52.1381 53.1921 54.0495 54.3036 54.9659 55.4741 57.2477 63.3918 65.7232 66.6546 67.0683 67.8810 68.1248 68.3170 69.2146 69.7828 72.0566 73.3292 73.6378 73.6947 74.0685 74.5123 75.1045 84.2105 87.4001 89.0893 89.4530 270.9216 687.6636 690.5224 692.8137 693.1481 695.3705 696.2145 890.3201 891.0142 898.5133 -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 0.672560 -0.417912 -0.432622 -0.417084 -0.761095 0.464168 0.447538 0.436472 0.454981 -0.927115 0.452234 -0.922033 0.453690 0.449287 0.447090 -0.931602 0.445291 -0.927830 0.465918 -0.910234 0.458298 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 4.3274 9.4179 9.4326 9.4171 8.7611 0.5358 0.5525 0.5635 0.5450 8.9271 0.5478 8.9220 0.5463 0.5507 0.5529 8.9316 0.5547 8.9278 0.5341 8.9102 0.5417 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 0.6726 -0.4179 -0.4326 -0.4171 -0.7611 0.4642 0.4475 0.4365 0.4550 -0.9271 0.4522 -0.9220 0.4537 0.4493 0.4471 -0.9316 0.4453 -0.9278 0.4659 -0.9102 0.4583 3.7040 0.9801 0.9665 0.9756 1.8684 0.7659 0.8272 0.8295 0.8187 1.6091 0.8033 1.6157 0.7998 0.8258 0.8283 1.5432 0.7965 1.6479 0.8034 1.6283 0.7740 3.7040 0.9801 0.9665 0.9756 1.8684 0.7659 0.8272 0.8295 0.8187 1.6091 0.8033 1.6157 0.7998 0.8258 0.8283 1.5432 0.7965 1.6479 0.8034 1.6283 0.7740 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8841 0.8574 0.9430 0.9552 0.7479 0.1224 0.1464 0.6768 0.7342 0.1415 0.6747 0.7405 0.6790 0.1491 0.7449 0.6796 0.1475 0.7776 0.6743 0.7761 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008153506 -781.208604220954 18.38881 -17.32507 1.06374 -2.04763 1.81368 -0.23396 5.34562 -4.97236 0.37326 1.15135 2.92650 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:-1.7114,.1354,-.2332;-1.4483,-1.0246,-.9905;-1.071,1.2303,-.8782;-3.0926,.3892,-.2508;-1.2143,-.0855,1.101;-1.4476,.6373,1.6933;1.7934,.3872,.477;.9397,2.0591,1.7763;2.1954,-1.5492,1.2219;1.3187,-2.1158,-1.5591;.3855,-1.964,-1.3696;1.8887,.6111,-1.344;1.008,.9975,-1.4084;1.7148,-2.3202,-.6867;1.7375,-.3407,-1.5178;.4455,2.8897,1.7518;-.1478,2.7711,1.005;1.5744,.1436,1.4004;.613,-.0308,1.3559;2.4907,-2.4423,.949;3.4179,-2.3234,.7199; 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 653.3569827821 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 2.215e-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 0.013 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;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:-1.7114,.1354,-.2332;-1.4483,-1.0246,-.9905;-1.071,1.2303,-.8782;-3.0926,.3892,-.2508;-1.2143,-.0855,1.101;-1.4476,.6373,1.6933;1.7934,.3872,.477;.9397,2.0591,1.7763;2.1954,-1.5492,1.2219;1.3187,-2.1158,-1.5591;.3855,-1.964,-1.3696;1.8887,.6111,-1.344;1.008,.9975,-1.4084;1.7148,-2.3202,-.6867;1.7375,-.3407,-1.5178;.4455,2.8897,1.7518;-.1478,2.7711,1.005;1.5744,.1436,1.4004;.613,-.0308,1.3559;2.4907,-2.4423,.949;3.4179,-2.3234,.7199; 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 1515 GEPOL Volume 1043.1586 GEPOL Surface-area 765.4925 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27291921 653.35698278 -1434.62990199 -2399.48148279 964.85158081 -0.11689047 -1557.80228957 776.52937036 2.00610865 45.999956883960 45.999956883960 91.999913767919 -49.188587223025 -4.178532241389 -53.367119464414 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 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