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:-1.2315,-.3715,-.1127;-2.1164,.3849,-.9237;-1.9125,-1.5438,.2781;-.12,-.7361,-.8873;-.7686,.3934,1.0283;-1.4861,.635,1.6252;2.2216,-.3551,1.326;2.221,1.2614,-.1991;1.0802,-2.3771,1.7193;-.2537,2.2847,-2.3878;.3426,1.5805,-2.6766;.9745,2.5303,.1213;.3779,1.9111,.5723;-1.0141,1.8036,-2.0283;.595,2.5819,-.7781;2.7749,.4596,-.3288;2.208,-.1138,-.8568;1.7005,-.6566,2.0942;.8255,-.2728,1.9193;.6369,-3.22,1.5078;-.2285,-2.9496,1.1745; 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 660.8678950121 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 2.152e-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 0.011 sec Total time needed 0.017 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:-1.2315,-.3715,-.1127;-2.1164,.3849,-.9237;-1.9125,-1.5438,.2781;-.12,-.7361,-.8873;-.7686,.3934,1.0283;-1.4861,.635,1.6252;2.2216,-.3551,1.326;2.221,1.2614,-.1991;1.0802,-2.3771,1.7193;-.2537,2.2847,-2.3878;.3426,1.5805,-2.6766;.9745,2.5303,.1213;.3779,1.9111,.5723;-1.0141,1.8036,-2.0283;.595,2.5819,-.7781;2.7749,.4596,-.3288;2.208,-.1138,-.8568;1.7005,-.6566,2.0942;.8255,-.2728,1.9193;.6369,-3.22,1.5078;-.2285,-2.9496,1.1745; 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 1523 GEPOL Volume 1046.1469 GEPOL Surface-area 769.8870 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26956495 660.86789501 -1442.13745996 -2414.55174919 972.41428923 -0.11642400 -1557.75535840 776.48579345 2.00616080 46.000000174199 46.000000174199 92.000000348399 -49.183707339799 -4.176878212358 -53.360585552157 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 -681.2684 -681.2389 -681.1970 -530.3831 -529.9126 -529.8683 -529.8350 -529.8029 -529.5139 -191.5913 -35.1732 -33.8912 -33.8320 -30.3428 -30.0566 -29.7748 -29.6554 -29.4606 -29.3238 -16.9144 -15.9904 -15.6902 -15.5995 -15.5161 -15.4582 -15.2650 -14.8106 -14.6541 -13.1139 -12.7275 -12.4709 -12.4065 -12.3016 -12.2381 -12.2041 -11.9356 -11.5474 -11.5054 -11.1572 -10.6767 -10.1206 -9.8287 -9.7712 -9.7333 -9.6482 -9.5652 3.0022 4.1439 4.7318 5.0822 6.0396 6.6068 6.6607 7.7374 7.9833 8.2175 8.7558 8.9283 9.1553 9.8718 11.0872 12.9211 13.5374 14.1270 15.4881 22.9156 23.2221 23.4485 23.8505 24.1732 24.6534 25.7936 25.9635 26.2327 26.4556 26.9096 27.1349 27.4611 27.6807 27.9504 28.5774 28.6940 29.0877 29.3376 30.0629 30.3544 30.8801 31.2803 31.5122 31.6527 32.2410 32.4182 32.5423 33.0999 33.3471 33.5830 33.9816 34.3275 34.6741 35.2073 35.5705 36.6718 37.0626 37.4299 37.9033 39.0281 39.7873 40.3041 40.5497 41.6350 42.3215 45.3166 46.7336 46.7475 47.4995 47.7992 48.1123 48.2720 48.4424 48.5937 48.7316 48.8194 48.9889 49.0918 49.2203 49.3507 49.3756 49.4063 49.5309 49.6246 49.8081 49.9987 50.2327 51.4785 52.3386 53.0031 53.5633 54.0781 54.3997 55.3596 56.8873 57.4298 63.3374 65.5875 66.2123 67.1166 67.6942 67.9896 68.1972 68.7486 69.4957 71.9838 72.7125 73.2907 73.8456 73.9995 74.4462 74.9581 84.8838 87.5188 89.1729 89.2468 270.8144 687.6892 690.1933 691.9779 694.4469 694.6048 695.5034 890.7258 891.4615 899.1537 -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 0.675456 -0.425444 -0.420516 -0.418726 -0.759398 0.471719 0.440712 0.446748 0.437170 -0.886091 0.464177 -0.935221 0.456789 0.468084 0.447487 -0.920242 0.448660 -0.934690 0.456075 -0.956660 0.443909 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 9.4254 9.4205 9.4187 8.7594 0.5283 0.5593 0.5533 0.5628 8.8861 0.5358 8.9352 0.5432 0.5319 0.5525 8.9202 0.5513 8.9347 0.5439 8.9567 0.5561 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 -0.4254 -0.4205 -0.4187 -0.7594 0.4717 0.4407 0.4467 0.4372 -0.8861 0.4642 -0.9352 0.4568 0.4681 0.4475 -0.9202 0.4487 -0.9347 0.4561 -0.9567 0.4439 3.7062 0.9757 0.9762 0.9753 1.8874 0.7570 0.8305 0.8296 0.8373 1.6608 0.7716 1.6077 0.8088 0.7883 0.8237 1.6090 0.7941 1.6015 0.8085 1.5123 0.8031 3.7062 0.9757 0.9762 0.9753 1.8874 0.7570 0.8305 0.8296 0.8373 1.6608 0.7716 1.6077 0.8088 0.7883 0.8237 1.6090 0.7941 1.6015 0.8085 1.5123 0.8031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8805 0.9091 0.9052 0.9044 0.7489 0.1267 0.7063 0.1525 0.6774 0.1344 0.7063 0.7669 0.7256 0.1318 0.7082 0.6940 0.7682 0.7089 0.7694 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 11 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 15 16 17 18 19 20 -0.008179653 -781.206304874070 11.70492 -13.06190 -1.35698 5.83866 -4.35998 1.47868 3.06380 -4.05173 -0.98794 2.23694 5.68585 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:-1.2305,-.3717,-.1123;-2.1062,.3922,-.9258;-1.916,-1.5431,.2727;-.1209,-.7372,-.8882;-.7659,.3875,1.0298;-1.4814,.6329,1.6252;2.2133,-.3561,1.3165;2.2206,1.2526,-.1819;1.0761,-2.3671,1.7107;-.2553,2.282,-2.3904;.3381,1.5816,-2.6831;.9762,2.523,.122;.3738,1.9129,.5789;-1.0103,1.8001,-2.0292;.5884,2.5773,-.7725;2.7778,.4594,-.3331;2.2094,-.109,-.8625;1.7036,-.6539,2.0918;.8265,-.2713,1.9252;.6374,-3.2132,1.5094;-.2276,-2.9492,1.1839; 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 661.3359252154 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 2.148e-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 0.015 sec Total time needed 0.023 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:-1.2305,-.3717,-.1123;-2.1062,.3922,-.9258;-1.916,-1.5431,.2727;-.1209,-.7372,-.8882;-.7659,.3875,1.0298;-1.4814,.6329,1.6252;2.2133,-.3561,1.3165;2.2206,1.2526,-.1819;1.0761,-2.3671,1.7107;-.2553,2.282,-2.3904;.3381,1.5816,-2.6831;.9762,2.523,.122;.3738,1.9129,.5789;-1.0103,1.8001,-2.0292;.5884,2.5773,-.7725;2.7778,.4594,-.3331;2.2094,-.109,-.8625;1.7036,-.6539,2.0918;.8265,-.2713,1.9252;.6374,-3.2132,1.5094;-.2276,-2.9492,1.1839; 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 1523 GEPOL Volume 1045.2864 GEPOL Surface-area 769.3221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26969293 661.33592522 -1442.60561814 -2415.45415440 972.84853626 -0.11640702 -1557.79146325 776.52177032 2.00611435 46.000002397994 46.000002397994 92.000004795988 -49.188858495681 -4.177381529959 -53.366240025641 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 -681.2666 -681.2257 -681.1984 -530.3450 -529.8981 -529.8593 -529.8387 -529.8011 -529.4861 -191.5812 -35.1747 -33.8808 -33.8374 -30.3658 -30.0761 -29.7937 -29.6706 -29.4848 -29.3453 -16.9211 -16.0121 -15.6961 -15.6194 -15.5221 -15.4643 -15.2838 -14.8159 -14.6522 -13.1143 -12.7345 -12.4733 -12.4107 -12.2933 -12.2465 -12.2069 -11.9466 -11.5510 -11.4993 -11.1540 -10.6796 -10.1232 -9.8263 -9.7747 -9.7443 -9.6484 -9.5700 3.0207 4.1673 4.7477 5.1105 6.0527 6.6404 6.6862 7.7473 8.0112 8.2252 8.7907 8.9236 9.2032 9.8997 11.0866 12.9513 13.5245 14.1359 15.5017 22.9055 23.2066 23.4433 23.8737 24.1714 24.6654 25.8174 25.9783 26.2369 26.4922 26.9448 27.1396 27.4630 27.7001 27.9556 28.6112 28.7458 29.1393 29.3442 30.0761 30.3698 30.8984 31.2989 31.5346 31.6807 32.2562 32.4460 32.5564 33.1058 33.3584 33.5923 33.9978 34.3152 34.6996 35.2029 35.5655 36.7033 37.0660 37.4349 37.9318 39.0670 39.8041 40.2477 40.5902 41.6773 42.3338 45.3049 46.7399 46.8179 47.5176 47.7866 48.1118 48.2681 48.4248 48.5839 48.7215 48.8120 48.9811 49.0843 49.2185 49.3449 49.3934 49.4239 49.5421 49.6154 49.8014 49.9863 50.2214 51.5177 52.3155 53.0045 53.5824 54.0762 54.4106 55.3828 56.8658 57.4860 63.4122 65.7034 66.2553 67.1571 67.7271 68.0820 68.2927 68.8238 69.5083 72.0345 72.8692 73.3620 73.8769 74.2038 74.4774 74.9920 84.9260 87.5253 89.1828 89.2949 270.8650 687.7370 690.2598 692.0346 694.4874 694.6791 695.5397 890.7626 891.4516 899.1526 -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 0.673551 -0.425317 -0.420364 -0.418576 -0.758218 0.471797 0.440453 0.447113 0.437067 -0.886472 0.463756 -0.934386 0.456996 0.467839 0.447333 -0.920465 0.448571 -0.934410 0.456170 -0.956319 0.443882 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 4.3264 9.4253 9.4204 9.4186 8.7582 0.5282 0.5595 0.5529 0.5629 8.8865 0.5362 8.9344 0.5430 0.5322 0.5527 8.9205 0.5514 8.9344 0.5438 8.9563 0.5561 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 0.6736 -0.4253 -0.4204 -0.4186 -0.7582 0.4718 0.4405 0.4471 0.4371 -0.8865 0.4638 -0.9344 0.4570 0.4678 0.4473 -0.9205 0.4486 -0.9344 0.4562 -0.9563 0.4439 3.7086 0.9760 0.9763 0.9750 1.8889 0.7568 0.8310 0.8295 0.8376 1.6601 0.7719 1.6089 0.8083 0.7891 0.8238 1.6088 0.7942 1.6019 0.8083 1.5129 0.8028 3.7086 0.9760 0.9763 0.9750 1.8889 0.7568 0.8310 0.8295 0.8376 1.6601 0.7719 1.6089 0.8083 0.7891 0.8238 1.6088 0.7942 1.6019 0.8083 1.5129 0.8028 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8796 0.9099 0.9056 0.9064 0.7488 0.1274 0.7061 0.1528 0.6769 0.1351 0.7062 0.7675 0.7252 0.1312 0.7083 0.6948 0.7684 0.7091 0.7702 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 11 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 15 16 17 18 19 20 -0.008189322 -781.206407099162 11.67367 -13.06029 -1.38662 5.83116 -4.34920 1.48196 3.09294 -4.04850 -0.95555 2.24321 5.70179 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:-1.2317,-.3712,-.1127;-2.1023,.3996,-.9257;-1.9224,-1.5408,.2675;-.1235,-.7386,-.8897;-.766,.3812,1.0318;-1.4801,.6295,1.6269;2.2114,-.3566,1.3138;2.2182,1.2525,-.1857;1.0747,-2.3609,1.7111;-.2563,2.2809,-2.3914;.3368,1.5841,-2.69;.9741,2.5197,.1288;.3717,1.9076,.5828;-1.0081,1.796,-2.0301;.5924,2.5687,-.7681;2.7762,.4598,-.3286;2.2167,-.1065,-.8692;1.7045,-.6528,2.0908;.8279,-.268,1.9271;.641,-3.2079,1.5054;-.2281,-2.9467,1.1925; 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 661.5619613917 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 2.146e-02 Time for diagonalization 0.017 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 0.031 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-1.2317,-.3712,-.1127;-2.1023,.3996,-.9257;-1.9224,-1.5408,.2675;-.1235,-.7386,-.8897;-.766,.3812,1.0318;-1.4801,.6295,1.6269;2.2114,-.3566,1.3138;2.2182,1.2525,-.1857;1.0747,-2.3609,1.7111;-.2563,2.2809,-2.3914;.3368,1.5841,-2.69;.9741,2.5197,.1288;.3717,1.9076,.5828;-1.0081,1.796,-2.0301;.5924,2.5687,-.7681;2.7762,.4598,-.3286;2.2167,-.1065,-.8692;1.7045,-.6528,2.0908;.8279,-.268,1.9271;.641,-3.2079,1.5054;-.2281,-2.9467,1.1925; 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 1525 GEPOL Volume 1045.0497 GEPOL Surface-area 769.3324 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26972504 661.56196139 -1442.83168643 -2415.91841206 973.08672563 -0.11669614 -1557.81108800 776.54136296 2.00608900 46.000004267865 46.000004267865 92.000008535730 -49.191331542713 -4.177635688056 -53.368967230768 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 -681.2657 -681.2192 -681.1939 -530.3401 -529.8981 -529.8586 -529.8454 -529.7956 -529.4865 -191.5757 -35.1720 -33.8747 -33.8359 -30.3717 -30.0878 -29.8023 -29.6812 -29.4959 -29.3527 -16.9249 -16.0216 -15.6976 -15.6261 -15.5259 -15.4713 -15.2918 -14.8156 -14.6503 -13.1135 -12.7349 -12.4723 -12.4076 -12.3036 -12.2424 -12.2085 -11.9511 -11.5524 -11.4962 -11.1505 -10.6795 -10.1246 -9.8347 -9.7766 -9.7460 -9.6489 -9.5712 3.0275 4.1722 4.7558 5.1192 6.0609 6.6532 6.6940 7.7549 8.0187 8.2227 8.8109 8.9311 9.2255 9.9121 11.0783 12.9733 13.5158 14.1408 15.5070 22.8935 23.2134 23.4491 23.8722 24.1747 24.6672 25.8223 25.9754 26.2332 26.4938 26.9543 27.1511 27.4726 27.7134 27.9652 28.6278 28.7445 29.1430 29.3687 30.0636 30.3937 30.9030 31.3226 31.5510 31.6955 32.2656 32.4553 32.5721 33.1061 33.3638 33.6100 34.0091 34.3046 34.7153 35.2076 35.5622 36.7115 37.0620 37.4278 37.9377 39.0549 39.7848 40.2088 40.5713 41.6648 42.3626 45.3076 46.7348 46.8381 47.5304 47.7900 48.1071 48.2635 48.4214 48.5800 48.7223 48.8049 48.9718 49.0803 49.2135 49.3400 49.3894 49.4301 49.5383 49.5993 49.7931 49.9849 50.2154 51.5331 52.3130 53.0153 53.6017 54.0752 54.4452 55.3913 56.8631 57.5092 63.4569 65.7657 66.2763 67.1689 67.7266 68.0993 68.3413 68.8981 69.5093 72.0593 72.9409 73.4058 73.9216 74.1692 74.5477 75.0456 84.9567 87.5201 89.1738 89.3158 270.8864 687.7515 690.2885 692.0604 694.4934 694.7145 695.5664 890.7712 891.4521 899.1492 -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 0.672644 -0.425612 -0.420286 -0.418706 -0.757466 0.471996 0.440792 0.447333 0.437220 -0.887211 0.463683 -0.934169 0.457145 0.467798 0.447221 -0.919998 0.448809 -0.934772 0.456143 -0.956559 0.443996 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 9.4256 9.4203 9.4187 8.7575 0.5280 0.5592 0.5527 0.5628 8.8872 0.5363 8.9342 0.5429 0.5322 0.5528 8.9200 0.5512 8.9348 0.5439 8.9566 0.5560 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 -0.4256 -0.4203 -0.4187 -0.7575 0.4720 0.4408 0.4473 0.4372 -0.8872 0.4637 -0.9342 0.4571 0.4678 0.4472 -0.9200 0.4488 -0.9348 0.4561 -0.9566 0.4440 3.7098 0.9758 0.9762 0.9747 1.8898 0.7566 0.8308 0.8294 0.8377 1.6589 0.7719 1.6090 0.8082 0.7895 0.8238 1.6097 0.7936 1.6019 0.8083 1.5129 0.8024 3.7098 0.9758 0.9762 0.9747 1.8898 0.7566 0.8308 0.8294 0.8377 1.6589 0.7719 1.6090 0.8082 0.7895 0.8238 1.6097 0.7936 1.6019 0.8083 1.5129 0.8024 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8783 0.9106 0.9062 0.9075 0.7486 0.1281 0.7053 0.1528 0.6768 0.1358 0.7056 0.7678 0.7246 0.1305 0.7081 0.6954 0.7688 0.7092 0.7706 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 11 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 15 16 17 18 19 20 -0.008192537 -781.206429669006 11.68975 -13.06497 -1.37522 5.81455 -4.33706 1.47749 3.09978 -4.05849 -0.95871 2.23458 5.67984 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:-1.2357,-.3699,-.1138;-2.1004,.4109,-.925;-1.9348,-1.5364,.26;-.1293,-.7408,-.8917;-.7678,.3731,1.0346;-1.4802,.6251,1.6298;2.2101,-.3551,1.3095;2.2179,1.2493,-.1796;1.0781,-2.3517,1.7066;-.2553,2.2786,-2.394;.3388,1.586,-2.6995;.9717,2.5129,.1359;.3689,1.8994,.5878;-1.0034,1.7896,-2.0312;.592,2.5616,-.7614;2.7778,.4591,-.3278;2.2238,-.102,-.8794;1.7069,-.6499,2.0894;.8295,-.2657,1.9284;.6465,-3.2008,1.5047;-.2279,-2.9437,1.2038; 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 661.5834285287 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 2.146e-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:-1.2357,-.3699,-.1138;-2.1004,.4109,-.925;-1.9348,-1.5364,.26;-.1293,-.7408,-.8917;-.7678,.3731,1.0346;-1.4802,.6251,1.6298;2.2101,-.3551,1.3095;2.2179,1.2493,-.1796;1.0781,-2.3517,1.7066;-.2553,2.2786,-2.394;.3388,1.586,-2.6995;.9717,2.5129,.1359;.3689,1.8994,.5878;-1.0034,1.7896,-2.0312;.592,2.5616,-.7614;2.7778,.4591,-.3278;2.2238,-.102,-.8794;1.7069,-.6499,2.0894;.8295,-.2657,1.9284;.6465,-3.2008,1.5047;-.2279,-2.9437,1.2038; 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 1045.3328 GEPOL Surface-area 769.8856 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26970511 661.58342853 -1442.85313364 -2415.97202828 973.11889464 -0.11695454 -1557.81775728 776.54805216 2.00608031 46.000011194345 46.000011194345 92.000022388690 -49.192104665909 -4.177720758040 -53.369825423949 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 -681.2645 -681.2147 -681.1869 -530.3361 -529.9052 -529.8602 -529.8514 -529.7972 -529.4897 -191.5723 -35.1667 -33.8694 -33.8308 -30.3663 -30.0941 -29.8069 -29.6886 -29.4994 -29.3540 -16.9274 -16.0228 -15.6986 -15.6335 -15.5240 -15.4725 -15.2954 -14.8121 -14.6472 -13.1104 -12.7325 -12.4723 -12.4028 -12.3050 -12.2396 -12.2067 -11.9522 -11.5518 -11.4949 -11.1468 -10.6787 -10.1242 -9.8378 -9.7786 -9.7513 -9.6491 -9.5719 3.0282 4.1688 4.7582 5.1161 6.0597 6.6603 6.6969 7.7563 8.0233 8.2145 8.8191 8.9358 9.2378 9.9186 11.0690 12.9925 13.5062 14.1440 15.5088 22.8818 23.2103 23.4511 23.8821 24.1813 24.6701 25.8213 25.9613 26.2327 26.4902 26.9523 27.1513 27.4735 27.7206 27.9711 28.6394 28.7499 29.1486 29.3812 30.0536 30.4045 30.9061 31.3389 31.5653 31.7076 32.2683 32.4580 32.5805 33.1064 33.3653 33.6230 34.0205 34.2964 34.7284 35.2036 35.5602 36.7128 37.0553 37.4110 37.9365 39.0458 39.7500 40.1369 40.5733 41.6301 42.3755 45.3077 46.7295 46.8394 47.5362 47.7981 48.1030 48.2620 48.4249 48.5796 48.7149 48.7995 48.9638 49.0758 49.2147 49.3419 49.3895 49.4297 49.5414 49.5865 49.7809 49.9873 50.2077 51.5446 52.3009 53.0276 53.6189 54.0673 54.4777 55.3842 56.8544 57.5274 63.4924 65.8107 66.2941 67.1750 67.7140 68.0921 68.3577 68.9365 69.5060 72.0736 72.9683 73.4344 73.9254 74.1753 74.5613 75.0706 84.9814 87.5050 89.1644 89.3165 270.8965 687.7564 690.3005 692.0626 694.4952 694.7487 695.5812 890.7672 891.4541 899.1403 -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 0.672218 -0.426268 -0.420291 -0.418875 -0.756800 0.472196 0.441037 0.447643 0.437446 -0.888084 0.463539 -0.933746 0.457424 0.467739 0.447013 -0.919726 0.449023 -0.934949 0.456153 -0.956761 0.444070 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 4.3278 9.4263 9.4203 9.4189 8.7568 0.5278 0.5590 0.5524 0.5626 8.8881 0.5365 8.9337 0.5426 0.5323 0.5530 8.9197 0.5510 8.9349 0.5438 8.9568 0.5559 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 0.6722 -0.4263 -0.4203 -0.4189 -0.7568 0.4722 0.4410 0.4476 0.4374 -0.8881 0.4635 -0.9337 0.4574 0.4677 0.4470 -0.9197 0.4490 -0.9349 0.4562 -0.9568 0.4441 3.7105 0.9751 0.9759 0.9743 1.8906 0.7564 0.8307 0.8290 0.8377 1.6574 0.7720 1.6096 0.8080 0.7899 0.8239 1.6103 0.7931 1.6021 0.8083 1.5127 0.8019 3.7105 0.9751 0.9759 0.9743 1.8906 0.7564 0.8307 0.8290 0.8377 1.6574 0.7720 1.6096 0.8080 0.7899 0.8239 1.6103 0.7931 1.6021 0.8083 1.5127 0.8019 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8763 0.9116 0.9068 0.9085 0.7483 0.1289 0.7044 0.1529 0.6762 0.1369 0.7045 0.7682 0.7237 0.1297 0.7077 0.6963 0.7693 0.7092 0.7713 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 11 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 15 16 17 18 19 20 -0.008192795 -781.206444637663 11.73073 -13.09518 -1.36445 5.78916 -4.31428 1.47488 3.11529 -4.06967 -0.95437 2.22437 5.65391 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:-1.2357,-.3699,-.1138;-2.1004,.4109,-.925;-1.9348,-1.5364,.26;-.1293,-.7408,-.8917;-.7678,.3731,1.0346;-1.4802,.6251,1.6298;2.2101,-.3551,1.3095;2.2179,1.2493,-.1796;1.0781,-2.3517,1.7066;-.2553,2.2786,-2.394;.3388,1.586,-2.6995;.9717,2.5129,.1359;.3689,1.8994,.5878;-1.0034,1.7896,-2.0312;.592,2.5616,-.7614;2.7778,.4591,-.3278;2.2238,-.102,-.8794;1.7069,-.6499,2.0894;.8295,-.2657,1.9284;.6465,-3.2008,1.5047;-.2279,-2.9437,1.2038; 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 661.5834285287 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 2.146e-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:-1.2357,-.3699,-.1138;-2.1004,.4109,-.925;-1.9348,-1.5364,.26;-.1293,-.7408,-.8917;-.7678,.3731,1.0346;-1.4802,.6251,1.6298;2.2101,-.3551,1.3095;2.2179,1.2493,-.1796;1.0781,-2.3517,1.7066;-.2553,2.2786,-2.394;.3388,1.586,-2.6995;.9717,2.5129,.1359;.3689,1.8994,.5878;-1.0034,1.7896,-2.0312;.592,2.5616,-.7614;2.7778,.4591,-.3278;2.2238,-.102,-.8794;1.7069,-.6499,2.0894;.8295,-.2657,1.9284;.6465,-3.2008,1.5047;-.2279,-2.9437,1.2038; 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 1045.3328 GEPOL Surface-area 769.8856 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26972798 661.58342853 -1442.85315651 -2415.97339709 973.12024057 -0.11695503 -1557.81915119 776.54942321 2.00607856 46.000011191752 46.000011191752 92.000022383504 -49.192146970832 -4.177722446207 -53.369869417038 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 -681.2657 -681.2102 -681.1826 -530.3396 -529.9097 -529.8680 -529.8533 -529.7983 -529.4925 -191.5726 -35.1658 -33.8684 -33.8299 -30.3674 -30.0953 -29.8077 -29.6905 -29.5008 -29.3552 -16.9277 -16.0237 -15.6992 -15.6346 -15.5246 -15.4731 -15.2960 -14.8117 -14.6467 -13.1110 -12.7327 -12.4724 -12.4026 -12.3057 -12.2402 -12.2070 -11.9527 -11.5514 -11.4941 -11.1458 -10.6803 -10.1253 -9.8391 -9.7798 -9.7521 -9.6506 -9.5728 3.0278 4.1684 4.7577 5.1158 6.0592 6.6599 6.6966 7.7562 8.0229 8.2144 8.8187 8.9352 9.2372 9.9183 11.0687 12.9920 13.5061 14.1440 15.5088 22.8814 23.2100 23.4507 23.8818 24.1810 24.6698 25.8207 25.9606 26.2320 26.4893 26.9516 27.1506 27.4728 27.7201 27.9704 28.6387 28.7495 29.1481 29.3806 30.0530 30.4039 30.9055 31.3386 31.5650 31.7069 32.2680 32.4578 32.5802 33.1062 33.3653 33.6230 34.0206 34.2965 34.7284 35.2035 35.5606 36.7129 37.0553 37.4115 37.9366 39.0453 39.7498 40.1366 40.5726 41.6298 42.3751 45.3077 46.7297 46.8392 47.5358 47.7976 48.1020 48.2612 48.4241 48.5788 48.7138 48.7990 48.9629 49.0751 49.2141 49.3412 49.3892 49.4300 49.5403 49.5857 49.7804 49.9863 50.2070 51.5437 52.3001 53.0274 53.6186 54.0667 54.4770 55.3835 56.8538 57.5269 63.4915 65.8103 66.2937 67.1747 67.7132 68.0912 68.3572 68.9360 69.5054 72.0730 72.9676 73.4337 73.9247 74.1743 74.5605 75.0699 84.9802 87.5053 89.1649 89.3166 270.8962 687.7536 690.2982 692.0594 694.4903 694.7460 695.5784 890.7693 891.4562 899.1427 -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 0.672208 -0.426278 -0.420250 -0.418834 -0.756920 0.472241 0.441049 0.447670 0.437461 -0.888129 0.463558 -0.933761 0.457441 0.467755 0.447024 -0.919779 0.449046 -0.934956 0.456167 -0.956792 0.444079 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 4.3278 9.4263 9.4203 9.4188 8.7569 0.5278 0.5590 0.5523 0.5625 8.8881 0.5364 8.9338 0.5426 0.5322 0.5530 8.9198 0.5510 8.9350 0.5438 8.9568 0.5559 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 0.6722 -0.4263 -0.4203 -0.4188 -0.7569 0.4722 0.4410 0.4477 0.4375 -0.8881 0.4636 -0.9338 0.4574 0.4678 0.4470 -0.9198 0.4490 -0.9350 0.4562 -0.9568 0.4441 3.7105 0.9751 0.9759 0.9744 1.8905 0.7564 0.8307 0.8290 0.8377 1.6573 0.7719 1.6095 0.8080 0.7899 0.8239 1.6102 0.7931 1.6021 0.8082 1.5126 0.8019 3.7105 0.9751 0.9759 0.9744 1.8905 0.7564 0.8307 0.8290 0.8377 1.6573 0.7719 1.6095 0.8080 0.7899 0.8239 1.6102 0.7931 1.6021 0.8082 1.5126 0.8019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8763 0.9117 0.9069 0.9085 0.7483 0.1288 0.7044 0.1529 0.6762 0.1369 0.7045 0.7681 0.7237 0.1296 0.7077 0.6963 0.7692 0.7092 0.7713 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 11 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 15 16 17 18 19 20 -0.008192795 -781.206467509710 11.73073 -13.09524 -1.36451 5.78916 -4.31438 1.47478 3.11529 -4.06965 -0.95436 2.22434 5.65381