Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9495,1.1143,-.722;1.7071,1.8175,.5341;2.2631,2.346,-.0506;-2.5878,.2994,1.8991;-1.897,-.3449,1.7061;2.2813,1.075,.8365;-2.1856,.8874,2.5471;-.0216,.6869,-.8868;.6871,1.1717,-.2995;-2.3121,1.6339,-.4384;-2.9014,1.2189,-1.0813;-2.5144,1.1909,.4216;3.1528,-.3567,1.2304;3.122,-.8272,.3901;2.5577,-.8587,1.7974;-.0353,-.8158,-.78;1.1743,-1.2874,-1.2658;-.1995,-1.2119,.5532;-1.0998,-1.2671,-1.544; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.4413829938 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 2.074e-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 0.008 sec Total time needed 0.015 sec 0 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9495,1.1143,-.722;1.7071,1.8175,.5341;2.2631,2.346,-.0506;-2.5878,.2994,1.8991;-1.897,-.3449,1.7061;2.2813,1.075,.8365;-2.1856,.8874,2.5471;-.0216,.6869,-.8868;.6871,1.1717,-.2995;-2.3121,1.6339,-.4384;-2.9014,1.2189,-1.0813;-2.5144,1.1909,.4216;3.1528,-.3567,1.2304;3.122,-.8272,.3901;2.5577,-.8587,1.7974;-.0353,-.8158,-.78;1.1743,-1.2874,-1.2658;-.1995,-1.2119,.5532;-1.0998,-1.2671,-1.544; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1366 GEPOL Volume 938.9821 GEPOL Surface-area 703.0649 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43813239 557.44138299 -1262.87951539 -2089.13341915 826.25390376 -0.05954018 -1406.54918298 701.11105059 2.00617175 40.999958074399 40.999958074399 81.999916148799 -44.219370349182 -3.737316821576 -47.956687170758 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7061 -681.6519 -681.6036 -531.1485 -530.6539 -530.6386 -530.6379 -530.5817 -192.2527 -35.7028 -34.4034 -34.3652 -31.4794 -30.8069 -30.6473 -30.3569 -30.1746 -17.6327 -17.3604 -16.3585 -16.3275 -16.2394 -16.2053 -15.9456 -15.3129 -15.0325 -13.6112 -13.1685 -12.9610 -12.7895 -12.6354 -12.4596 -12.3493 -12.0707 -11.9375 -11.5517 -11.3195 -10.6287 -10.4547 -10.3876 -10.3167 3.1675 3.6388 4.6596 4.8956 5.9043 6.0221 6.9882 7.0621 7.9023 8.3321 8.3864 8.8581 10.1227 10.4154 11.3654 13.0793 13.7954 14.9200 22.0221 22.5066 22.7104 23.5247 24.0752 24.3254 25.0608 25.2626 25.6117 26.4513 26.7036 26.9887 27.6350 28.1721 28.5666 29.5102 29.7687 30.1984 30.7799 31.1401 31.2990 31.5253 32.0362 32.2478 32.4444 32.7235 33.2636 33.6035 33.9482 34.0281 34.7087 35.0394 35.3210 35.7682 36.4111 36.6748 37.1656 37.3724 38.6520 40.1443 40.5263 41.9990 45.0006 45.9267 46.1119 47.0288 47.4849 47.8026 47.8285 47.8852 48.0374 48.0481 48.2623 48.3824 48.4367 48.6782 48.8533 48.9501 49.0390 49.3418 49.6389 51.7791 52.2054 52.4802 52.8683 53.8762 55.4283 57.1129 60.1178 64.9633 65.3581 67.0376 67.2056 68.1502 68.7310 69.5231 69.7840 72.4978 72.7705 74.0428 74.5931 76.4242 80.0779 82.5758 88.2232 88.9099 88.9982 270.1662 687.3348 688.5598 693.3572 695.0276 698.5943 890.5265 891.3419 899.4513 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.523451 -0.899546 0.477211 -0.876274 0.469635 0.478297 0.473050 -0.818884 0.526575 -0.897204 0.476272 0.475650 -0.866501 0.472740 0.474765 0.701690 -0.391736 -0.405806 -0.393386 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4765 8.8995 0.5228 8.8763 0.5304 0.5217 0.5269 8.8189 0.4734 8.8972 0.5237 0.5243 8.8665 0.5273 0.5252 4.2983 9.3917 9.4058 9.3934 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5235 -0.8995 0.4772 -0.8763 0.4696 0.4783 0.4731 -0.8189 0.5266 -0.8972 0.4763 0.4757 -0.8665 0.4727 0.4748 0.7017 -0.3917 -0.4058 -0.3934 0.7469 1.6747 0.7575 1.6794 0.7803 0.7955 0.7607 1.8160 0.7425 1.6792 0.7593 0.7979 1.6947 0.7677 0.7603 3.6711 1.0088 0.9995 1.0057 0.7469 1.6747 0.7575 1.6794 0.7803 0.7955 0.7607 1.8160 0.7425 1.6792 0.7593 0.7979 1.6947 0.7677 0.7603 3.6711 1.0088 0.9995 1.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5091 0.2337 0.7571 0.6384 0.2396 0.7350 0.7628 0.1572 0.1561 0.4987 0.7519 0.7570 0.6400 0.7514 0.7584 0.9602 0.9145 0.9706 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006709329 -705.382531435050 0.69911 -0.09124 0.60787 11.01092 -9.54811 1.46281 8.22887 -6.87849 1.35039 2.08156 5.29089 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9503,1.1139,-.7208;1.7087,1.8202,.5291;2.2708,2.3432,-.0539;-2.5921,.2979,1.8952;-1.9048,-.3522,1.7079;2.2767,1.072,.8342;-2.191,.8803,2.5491;-.0227,.6866,-.8871;.6879,1.1735,-.3048;-2.3125,1.6393,-.4357;-2.9023,1.2264,-1.0777;-2.5172,1.1965,.4236;3.1515,-.3569,1.2282;3.1204,-.8302,.3897;2.5539,-.8555,1.796;-.0311,-.8152,-.7784;1.1792,-1.287,-1.2648;-.1908,-1.2056,.5571;-1.0933,-1.2749,-1.5399; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.4201684561 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 2.077e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 sec 0 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9503,1.1139,-.7208;1.7087,1.8202,.5291;2.2708,2.3432,-.0539;-2.5921,.2979,1.8952;-1.9048,-.3522,1.7079;2.2767,1.072,.8342;-2.191,.8803,2.5491;-.0227,.6866,-.8871;.6879,1.1735,-.3048;-2.3125,1.6393,-.4357;-2.9023,1.2264,-1.0777;-2.5172,1.1965,.4236;3.1515,-.3569,1.2282;3.1204,-.8302,.3897;2.5539,-.8555,1.796;-.0311,-.8152,-.7784;1.1792,-1.287,-1.2648;-.1908,-1.2056,.5571;-1.0933,-1.2749,-1.5399; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1365 GEPOL Volume 939.1718 GEPOL Surface-area 703.3779 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43811291 557.42016846 -1262.85828137 -2089.09516779 826.23688642 -0.05943956 -1406.54814873 701.11003581 2.00617318 40.999962556489 40.999962556489 81.999925112979 -44.219469701827 -3.737294002558 -47.956763704385 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6967 -681.6456 -681.6063 -531.1578 -530.6560 -530.6298 -530.6234 -530.5857 -192.2519 -35.6997 -34.3971 -34.3623 -31.4841 -30.8045 -30.6493 -30.3543 -30.1759 -17.6363 -17.3664 -16.3465 -16.3261 -16.2342 -16.2050 -15.9471 -15.3137 -15.0277 -13.6082 -13.1707 -12.9640 -12.7877 -12.6373 -12.4528 -12.3508 -12.0711 -11.9332 -11.5476 -11.3147 -10.6283 -10.4554 -10.3880 -10.3144 3.1691 3.6397 4.6601 4.9030 5.9025 6.0202 6.9830 7.0700 7.8998 8.3271 8.3884 8.8545 10.1150 10.4183 11.3725 13.0721 13.7927 14.9239 22.0212 22.5046 22.7147 23.5205 24.0704 24.3187 25.0659 25.2720 25.6179 26.4541 26.7035 26.9904 27.6365 28.1820 28.5862 29.5113 29.7739 30.1900 30.7746 31.1303 31.3056 31.5236 32.0594 32.2694 32.4379 32.7099 33.2708 33.6156 33.9448 34.0093 34.7000 35.0358 35.3315 35.7718 36.4075 36.6764 37.1784 37.3632 38.6803 40.1247 40.5211 41.9897 45.0142 45.9136 46.1621 47.0290 47.4799 47.7968 47.8309 47.8728 48.0391 48.0492 48.2557 48.3742 48.4402 48.6593 48.8609 48.9555 49.0213 49.3360 49.6378 51.7767 52.2033 52.4759 52.8666 53.8539 55.4173 57.1512 60.1448 64.9673 65.3265 67.0548 67.1765 68.1759 68.7234 69.5092 69.7827 72.5027 72.7647 74.0800 74.5742 76.4011 80.0595 82.5970 88.2166 88.9227 88.9694 270.1679 687.3358 688.5444 693.3547 695.0307 698.5767 890.5187 891.3528 899.4559 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.523648 -0.899626 0.477028 -0.876097 0.469695 0.478233 0.473102 -0.818476 0.526615 -0.897227 0.476066 0.475763 -0.866418 0.472756 0.474786 0.701459 -0.392439 -0.405964 -0.392903 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4764 8.8996 0.5230 8.8761 0.5303 0.5218 0.5269 8.8185 0.4734 8.8972 0.5239 0.5242 8.8664 0.5272 0.5252 4.2985 9.3924 9.4060 9.3929 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5236 -0.8996 0.4770 -0.8761 0.4697 0.4782 0.4731 -0.8185 0.5266 -0.8972 0.4761 0.4758 -0.8664 0.4728 0.4748 0.7015 -0.3924 -0.4060 -0.3929 0.7468 1.6747 0.7577 1.6796 0.7800 0.7955 0.7606 1.8165 0.7426 1.6792 0.7594 0.7977 1.6951 0.7678 0.7604 3.6715 1.0079 0.9990 1.0065 0.7468 1.6747 0.7577 1.6796 0.7800 0.7955 0.7606 1.8165 0.7426 1.6792 0.7594 0.7977 1.6951 0.7678 0.7604 3.6715 1.0079 0.9990 1.0065 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5089 0.2337 0.7573 0.6380 0.2396 0.7355 0.7628 0.1570 0.1564 0.4988 0.7525 0.7573 0.6401 0.7513 0.7583 0.9590 0.9146 0.9714 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006708040 -705.382531176406 0.64707 -0.05948 0.58759 11.00368 -9.55339 1.45030 8.21547 -6.85756 1.35791 2.07184 5.26621 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9509,1.1137,-.7177;1.718,1.8227,.5173;2.2809,2.3431,-.0663;-2.6078,.287,1.8908;-1.9205,-.363,1.7036;2.2846,1.0693,.8174;-2.208,.8652,2.5494;-.0242,.6856,-.8856;.6882,1.1754,-.3099;-2.3109,1.6505,-.4264;-2.9026,1.2471,-1.0711;-2.5199,1.2001,.4278;3.1466,-.3577,1.2258;3.1159,-.8353,.3897;2.5439,-.8506,1.7935;-.0232,-.8142,-.771;1.1893,-1.284,-1.2584;-.1776,-1.1961,.5677;-1.0808,-1.2869,-1.5295; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.4041554198 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 2.079e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.026 sec 0 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9509,1.1137,-.7177;1.718,1.8227,.5173;2.2809,2.3431,-.0663;-2.6078,.287,1.8908;-1.9205,-.363,1.7036;2.2846,1.0693,.8174;-2.208,.8652,2.5494;-.0242,.6856,-.8856;.6882,1.1754,-.3099;-2.3109,1.6505,-.4264;-2.9026,1.2471,-1.0711;-2.5199,1.2001,.4278;3.1466,-.3577,1.2258;3.1159,-.8353,.3897;2.5439,-.8506,1.7935;-.0232,-.8142,-.771;1.1893,-1.284,-1.2584;-.1776,-1.1961,.5677;-1.0808,-1.2869,-1.5295; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1365 GEPOL Volume 939.3685 GEPOL Surface-area 703.4177 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43818131 557.40415542 -1262.84233673 -2089.05386050 826.21152378 -0.05935082 -1406.54861566 701.11043435 2.00617270 40.999966392119 40.999966392119 81.999932784237 -44.219461543771 -3.737261470191 -47.956723013962 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6961 -681.6412 -681.6101 -531.1677 -530.6608 -530.6249 -530.6229 -530.5893 -192.2534 -35.6977 -34.3913 -34.3620 -31.4957 -30.8043 -30.6555 -30.3519 -30.1797 -17.6454 -17.3788 -16.3313 -16.3185 -16.2284 -16.2061 -15.9518 -15.3180 -15.0219 -13.6047 -13.1754 -12.9710 -12.7843 -12.6392 -12.4542 -12.3562 -12.0780 -11.9304 -11.5458 -11.3140 -10.6295 -10.4567 -10.3902 -10.3172 3.1719 3.6393 4.6588 4.9120 5.8995 6.0147 6.9787 7.0797 7.8927 8.3357 8.3884 8.8574 10.0971 10.4197 11.3857 13.0727 13.7874 14.9262 22.0266 22.5034 22.7189 23.5053 24.0689 24.3138 25.0836 25.2786 25.6249 26.4639 26.7061 26.9904 27.6334 28.1921 28.6139 29.5177 29.7805 30.1802 30.7650 31.1296 31.3370 31.5136 32.0828 32.2863 32.4226 32.6852 33.3030 33.6350 33.9276 33.9931 34.6743 35.0324 35.3560 35.7849 36.4057 36.6689 37.1994 37.3485 38.7206 40.1157 40.5079 42.0081 45.0313 45.8776 46.2178 47.0223 47.4767 47.7931 47.8348 47.8605 48.0422 48.0515 48.2539 48.3551 48.4416 48.6392 48.8631 48.9539 48.9934 49.3217 49.6271 51.7806 52.2000 52.4818 52.8671 53.8250 55.4199 57.1929 60.1878 64.9701 65.3039 67.0761 67.1391 68.1998 68.7949 69.4837 69.7809 72.4754 72.7566 74.0823 74.5946 76.3568 80.0107 82.6312 88.2140 88.9085 88.9562 270.1695 687.3364 688.5344 693.3812 695.0426 698.5480 890.4962 891.3692 899.4646 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.523747 -0.900415 0.476719 -0.875877 0.469734 0.478192 0.473088 -0.816952 0.526689 -0.897190 0.475951 0.475545 -0.866193 0.472897 0.474840 0.701264 -0.393929 -0.406202 -0.391908 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4763 8.9004 0.5233 8.8759 0.5303 0.5218 0.5269 8.8170 0.4733 8.8972 0.5240 0.5245 8.8662 0.5271 0.5252 4.2987 9.3939 9.4062 9.3919 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5237 -0.9004 0.4767 -0.8759 0.4697 0.4782 0.4731 -0.8170 0.5267 -0.8972 0.4760 0.4755 -0.8662 0.4729 0.4748 0.7013 -0.3939 -0.4062 -0.3919 0.7471 1.6735 0.7580 1.6798 0.7797 0.7953 0.7606 1.8184 0.7427 1.6794 0.7593 0.7979 1.6958 0.7679 0.7605 3.6718 1.0060 0.9985 1.0078 0.7471 1.6735 0.7580 1.6798 0.7797 0.7953 0.7606 1.8184 0.7427 1.6794 0.7593 0.7979 1.6958 0.7679 0.7605 3.6718 1.0060 0.9985 1.0078 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5090 0.2337 0.7576 0.6370 0.2391 0.7359 0.7628 0.1569 0.1574 0.4996 0.7539 0.7576 0.6405 0.7507 0.7580 0.9564 0.9144 0.9731 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006708040 -705.382563894848 0.55679 -0.00045 0.55634 10.99851 -9.55367 1.44483 8.14212 -6.80760 1.33452 2.04402 5.19548 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9493,1.1155,-.7106;1.7332,1.8279,.4968;2.3051,2.336,-.0893;-2.6328,.2683,1.8802;-1.947,-.3844,1.6967;2.2901,1.0688,.8046;-2.2384,.835,2.5526;-.0258,.6852,-.8854;.6931,1.1807,-.3245;-2.3058,1.6669,-.4136;-2.9026,1.2799,-1.0641;-2.5219,1.2057,.4331;3.1412,-.3564,1.2184;3.1092,-.8433,.3875;2.5328,-.839,1.7894;-.014,-.8121,-.7572;1.2009,-1.2777,-1.2478;-.1579,-1.1811,.5864;-1.069,-1.3035,-1.506; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.4617560226 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 2.087e-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 0.005 sec Total time needed 0.012 sec 0 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9493,1.1155,-.7106;1.7332,1.8279,.4968;2.3051,2.336,-.0893;-2.6328,.2683,1.8802;-1.947,-.3844,1.6967;2.2901,1.0688,.8046;-2.2384,.835,2.5526;-.0258,.6852,-.8854;.6931,1.1807,-.3245;-2.3058,1.6669,-.4136;-2.9026,1.2799,-1.0641;-2.5219,1.2057,.4331;3.1412,-.3564,1.2184;3.1092,-.8433,.3875;2.5328,-.839,1.7894;-.014,-.8121,-.7572;1.2009,-1.2777,-1.2478;-.1579,-1.1811,.5864;-1.069,-1.3035,-1.506; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1360 GEPOL Volume 939.7251 GEPOL Surface-area 703.3686 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43824690 557.46175602 -1262.90000292 -2089.17691116 826.27690823 -0.05908100 -1406.54451659 701.10626969 2.00617877 40.999973418672 40.999973418672 81.999946837345 -44.218864887092 -3.737187148305 -47.956052035396 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6946 -681.6360 -681.6159 -531.1841 -530.6663 -530.6250 -530.6136 -530.5933 -192.2580 -35.6949 -34.3894 -34.3571 -31.5079 -30.7999 -30.6594 -30.3445 -30.1777 -17.6564 -17.3914 -16.3147 -16.3034 -16.2198 -16.2056 -15.9581 -15.3193 -15.0166 -13.6007 -13.1829 -12.9781 -12.7809 -12.6408 -12.4507 -12.3588 -12.0820 -11.9259 -11.5444 -11.3161 -10.6302 -10.4572 -10.3888 -10.3172 3.1760 3.6379 4.6514 4.9176 5.8967 6.0037 6.9705 7.0933 7.8830 8.3423 8.3891 8.8650 10.0836 10.4066 11.3945 13.0669 13.7865 14.9261 22.0527 22.4985 22.7120 23.4771 24.0706 24.2894 25.0995 25.2837 25.6405 26.4672 26.7079 26.9889 27.6256 28.2024 28.6460 29.5341 29.7921 30.1729 30.7511 31.1146 31.3653 31.5089 32.1095 32.3040 32.4040 32.6598 33.3492 33.6589 33.8952 34.0052 34.6425 35.0153 35.3850 35.7881 36.3914 36.6568 37.2199 37.3377 38.7993 40.0957 40.5022 42.0237 45.0364 45.8537 46.2538 47.0153 47.4747 47.7858 47.8423 47.8449 48.0482 48.0552 48.2449 48.3351 48.4553 48.6158 48.8706 48.9348 48.9761 49.3016 49.6238 51.7735 52.2036 52.4805 52.8709 53.8053 55.4459 57.2459 60.2202 64.9749 65.2686 67.0736 67.1201 68.1949 68.8005 69.4369 69.7681 72.4758 72.7449 74.0866 74.6353 76.3095 79.9528 82.6638 88.1976 88.8721 88.9661 270.1610 687.3399 688.5171 693.3975 695.0420 698.5069 890.4794 891.3857 899.4756 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.523992 -0.901122 0.476316 -0.875575 0.469861 0.478199 0.473096 -0.815469 0.526634 -0.897374 0.475834 0.475454 -0.866096 0.472981 0.474860 0.701374 -0.395599 -0.406405 -0.390960 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4760 8.9011 0.5237 8.8756 0.5301 0.5218 0.5269 8.8155 0.4734 8.8974 0.5242 0.5245 8.8661 0.5270 0.5251 4.2986 9.3956 9.4064 9.3910 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5240 -0.9011 0.4763 -0.8756 0.4699 0.4782 0.4731 -0.8155 0.5266 -0.8974 0.4758 0.4755 -0.8661 0.4730 0.4749 0.7014 -0.3956 -0.4064 -0.3910 0.7472 1.6725 0.7583 1.6802 0.7793 0.7952 0.7606 1.8203 0.7430 1.6791 0.7593 0.7980 1.6966 0.7682 0.7607 3.6718 1.0039 0.9981 1.0091 0.7472 1.6725 0.7583 1.6802 0.7793 0.7952 0.7606 1.8203 0.7430 1.6791 0.7593 0.7980 1.6966 0.7682 0.7607 3.6718 1.0039 0.9981 1.0091 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5091 0.2335 0.7580 0.6360 0.2384 0.7365 0.7628 0.1566 0.1582 0.5006 0.7549 0.7579 0.6408 0.7500 0.7577 0.9531 0.9144 0.9748 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006708742 -705.382566947509 0.44573 0.06830 0.51403 10.97694 -9.55110 1.42584 8.01776 -6.70042 1.31734 2.00814 5.10429 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9463,1.1185,-.7065;1.7461,1.8317,.4821;2.3195,2.3322,-.1091;-2.6496,.2515,1.8712;-1.9624,-.4002,1.6901;2.2992,1.0713,.7929;-2.2628,.8111,2.554;-.0252,.6858,-.8847;.6974,1.1835,-.331;-2.2997,1.6764,-.4039;-2.8989,1.3046,-1.0619;-2.523,1.2051,.4355;3.1408,-.3553,1.2158;3.1056,-.8457,.387;2.528,-.8305,1.7883;-.0116,-.8106,-.7466;1.2036,-1.2757,-1.2379;-.1516,-1.1721,.5993;-1.0683,-1.3094,-1.4875; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.5447998983 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 2.090e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.025 sec 0 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9463,1.1185,-.7065;1.7461,1.8317,.4821;2.3195,2.3322,-.1091;-2.6496,.2515,1.8712;-1.9624,-.4002,1.6901;2.2992,1.0713,.7929;-2.2628,.8111,2.554;-.0252,.6858,-.8847;.6974,1.1835,-.331;-2.2997,1.6764,-.4039;-2.8989,1.3046,-1.0619;-2.523,1.2051,.4355;3.1408,-.3553,1.2158;3.1056,-.8457,.387;2.528,-.8305,1.7883;-.0116,-.8106,-.7466;1.2036,-1.2757,-1.2379;-.1516,-1.1721,.5993;-1.0683,-1.3094,-1.4875; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1364 GEPOL Volume 939.8223 GEPOL Surface-area 703.0395 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43831898 557.54479990 -1262.98311888 -2089.34684470 826.36372582 -0.05889290 -1406.54283263 701.10451365 2.00618140 40.999978337189 40.999978337189 81.999956674377 -44.218645900658 -3.737180062104 -47.955825962762 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6944 -681.6376 -681.6180 -531.1951 -530.6677 -530.6250 -530.6051 -530.5922 -192.2605 -35.6973 -34.3915 -34.3586 -31.5130 -30.7978 -30.6597 -30.3409 -30.1756 -17.6606 -17.3960 -16.3090 -16.2969 -16.2184 -16.2061 -15.9625 -15.3196 -15.0192 -13.5999 -13.1856 -12.9805 -12.7814 -12.6405 -12.4491 -12.3610 -12.0826 -11.9267 -11.5459 -11.3200 -10.6300 -10.4565 -10.3879 -10.3165 3.1796 3.6385 4.6463 4.9199 5.8980 6.0003 6.9676 7.1006 7.8808 8.3489 8.3928 8.8695 10.0820 10.4033 11.3887 13.0616 13.7936 14.9302 22.0680 22.5005 22.7085 23.4628 24.0842 24.2804 25.1033 25.2853 25.6471 26.4664 26.7090 26.9903 27.6181 28.2071 28.6555 29.5377 29.7878 30.1740 30.7464 31.1074 31.3902 31.5061 32.1179 32.2984 32.3950 32.6486 33.3724 33.6658 33.8890 34.0206 34.6256 35.0063 35.3942 35.7913 36.3900 36.6456 37.2226 37.3472 38.8422 40.0872 40.5038 42.0353 45.0294 45.8740 46.2369 47.0149 47.4766 47.7807 47.8406 47.8468 48.0505 48.0553 48.2484 48.3282 48.4559 48.6150 48.8775 48.9249 48.9756 49.2985 49.6241 51.7746 52.2096 52.4698 52.8759 53.8073 55.4876 57.2620 60.2170 64.9799 65.2666 67.0662 67.1319 68.1960 68.8106 69.4178 69.7622 72.4726 72.7492 74.0768 74.6606 76.2942 79.9274 82.6721 88.1943 88.8876 88.9580 270.1583 687.3445 688.5184 693.4088 695.0431 698.4888 890.4889 891.3919 899.4879 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524122 -0.901192 0.476124 -0.875576 0.469971 0.478114 0.473058 -0.815242 0.526581 -0.897477 0.475806 0.475419 -0.866179 0.472971 0.474836 0.701430 -0.395914 -0.406171 -0.390681 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4759 8.9012 0.5239 8.8756 0.5300 0.5219 0.5269 8.8152 0.4734 8.8975 0.5242 0.5246 8.8662 0.5270 0.5252 4.2986 9.3959 9.4062 9.3907 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5241 -0.9012 0.4761 -0.8756 0.4700 0.4781 0.4731 -0.8152 0.5266 -0.8975 0.4758 0.4754 -0.8662 0.4730 0.4748 0.7014 -0.3959 -0.4062 -0.3907 0.7472 1.6723 0.7585 1.6802 0.7791 0.7953 0.7606 1.8207 0.7432 1.6789 0.7592 0.7980 1.6966 0.7685 0.7608 3.6718 1.0035 0.9985 1.0096 0.7472 1.6723 0.7585 1.6802 0.7791 0.7953 0.7606 1.8207 0.7432 1.6789 0.7592 0.7980 1.6966 0.7685 0.7608 3.6718 1.0035 0.9985 1.0096 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5092 0.2334 0.7582 0.6358 0.2381 0.7364 0.7628 0.1566 0.1584 0.5012 0.7548 0.7580 0.6409 0.7497 0.7576 0.9521 0.9145 0.9753 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006709654 -705.382566970219 0.41245 0.07915 0.49160 10.96340 -9.54242 1.42097 7.91477 -6.62107 1.29370 1.98356 5.04180 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9234,1.1432,-.6715;1.8319,1.8592,.3828;2.4135,2.3054,-.2477;-2.7607,.1345,1.8084;-2.0579,-.5043,1.6407;2.3614,1.0954,.7222;-2.4301,.6485,2.5609;-.0186,.6916,-.8773;.7338,1.2013,-.3753;-2.2569,1.7349,-.3394;-2.8652,1.466,-1.0513;-2.528,1.1916,.4482;3.1471,-.3456,1.2031;3.0889,-.8592,.3887;2.5062,-.7712,1.7865;-.0055,-.8006,-.676;1.2042,-1.2718,-1.1767;-.1176,-1.1134,.6842;-1.0827,-1.3333,-1.3633; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.4702999185 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 2.112e-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 0.018 sec 0 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9234,1.1432,-.6715;1.8319,1.8592,.3828;2.4135,2.3054,-.2477;-2.7607,.1345,1.8084;-2.0579,-.5043,1.6407;2.3614,1.0954,.7222;-2.4301,.6485,2.5609;-.0186,.6916,-.8773;.7338,1.2013,-.3753;-2.2569,1.7349,-.3394;-2.8652,1.466,-1.0513;-2.528,1.1916,.4482;3.1471,-.3456,1.2031;3.0889,-.8592,.3887;2.5062,-.7712,1.7865;-.0055,-.8006,-.676;1.2042,-1.2718,-1.1767;-.1176,-1.1134,.6842;-1.0827,-1.3333,-1.3633; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1365 GEPOL Volume 940.6045 GEPOL Surface-area 700.0676 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43829729 557.47029992 -1262.90859721 -2089.26610824 826.35751103 -0.05805835 -1406.48177996 701.04348267 2.00626896 41.000005026492 41.000005026492 82.000010052984 -44.210316096353 -3.736398058985 -47.946714155337 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7062 -681.6633 -681.6320 -531.2286 -530.6702 -530.6649 -530.6070 -530.6005 -192.2870 -35.7081 -34.4124 -34.3661 -31.5040 -30.7601 -30.6159 -30.3005 -30.1310 -17.6658 -17.3845 -16.2756 -16.2112 -16.1906 -16.1778 -15.9706 -15.3146 -15.0363 -13.5837 -13.1896 -12.9865 -12.7828 -12.6327 -12.4378 -12.3707 -12.0822 -11.9367 -11.5602 -11.3337 -10.6254 -10.4440 -10.3806 -10.3128 3.1727 3.6147 4.5820 4.8917 5.8879 5.9522 6.9260 7.1225 7.8656 8.2701 8.4240 8.8382 10.0492 10.3622 11.3071 13.0195 13.8508 14.9424 22.1683 22.5373 22.6969 23.3582 24.1801 24.2230 25.1054 25.2731 25.6791 26.4192 26.6920 26.9761 27.5632 28.2135 28.6563 29.5120 29.7677 30.2017 30.7110 31.0061 31.4404 31.5259 32.1110 32.2042 32.3557 32.5824 33.4888 33.6917 33.8874 34.0947 34.5185 34.9511 35.4159 35.7735 36.3343 36.5390 37.1916 37.4526 39.0383 39.9745 40.5093 42.0734 44.9599 45.9510 46.0781 46.9941 47.5011 47.7683 47.8327 47.8730 48.0563 48.0757 48.2807 48.3092 48.4579 48.6274 48.8399 48.9260 48.9658 49.2891 49.6273 51.7776 52.2535 52.4027 52.8961 53.8096 55.8125 57.2949 60.1009 64.9646 65.1654 67.0265 67.1548 67.9921 68.7072 69.2607 69.6958 72.4122 72.6534 73.6930 74.6192 76.1031 79.7119 82.6456 88.1479 88.8028 89.0387 270.0825 687.3267 688.4817 693.3703 694.9477 698.3939 890.5286 891.4304 899.5352 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524241 -0.901097 0.475763 -0.875703 0.470801 0.477485 0.472892 -0.815224 0.525562 -0.897458 0.475952 0.475002 -0.866762 0.472670 0.474400 0.704451 -0.396313 -0.405812 -0.390851 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4758 8.9011 0.5242 8.8757 0.5292 0.5225 0.5271 8.8152 0.4744 8.8975 0.5240 0.5250 8.8668 0.5273 0.5256 4.2955 9.3963 9.4058 9.3909 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5242 -0.9011 0.4758 -0.8757 0.4708 0.4775 0.4729 -0.8152 0.5256 -0.8975 0.4760 0.4750 -0.8668 0.4727 0.4744 0.7045 -0.3963 -0.4058 -0.3909 0.7472 1.6723 0.7589 1.6800 0.7781 0.7959 0.7609 1.8216 0.7447 1.6784 0.7590 0.7979 1.6962 0.7697 0.7619 3.6680 1.0036 0.9995 1.0098 0.7472 1.6723 0.7589 1.6800 0.7781 0.7959 0.7609 1.8216 0.7447 1.6784 0.7590 0.7979 1.6962 0.7697 0.7619 3.6680 1.0036 0.9995 1.0098 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5095 0.2332 0.7586 0.6365 0.2364 0.7356 0.7630 0.1556 0.1584 0.5043 0.7523 0.7581 0.6412 0.7484 0.7571 0.9490 0.9140 0.9754 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006707661 -705.382219569337 0.30304 0.07479 0.37782 10.86755 -9.47032 1.39723 7.23566 -6.09638 1.13928 1.84200 4.68198 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9349,1.1314,-.691;1.7818,1.842,.4432;2.3537,2.3217,-.1667;-2.6943,.2047,1.8439;-2.0011,-.4415,1.6664;2.3286,1.085,.7663;-2.3299,.746,2.5517;-.0205,.6901,-.8802;.7137,1.1897,-.3443;-2.2818,1.6947,-.381;-2.8807,1.3526,-1.054;-2.52,1.2055,.4426;3.1478,-.3511,1.2137;3.1021,-.8474,.389;2.5248,-.8077,1.7892;-.0144,-.8059,-.7191;1.1958,-1.2768,-1.2136;-.1464,-1.1524,.6303;-1.0835,-1.3085,-1.4392; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.7828456344 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 2.091e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 sec 0 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9349,1.1314,-.691;1.7818,1.842,.4432;2.3537,2.3217,-.1667;-2.6943,.2047,1.8439;-2.0011,-.4415,1.6664;2.3286,1.085,.7663;-2.3299,.746,2.5517;-.0205,.6901,-.8802;.7137,1.1897,-.3443;-2.2818,1.6947,-.381;-2.8807,1.3526,-1.054;-2.52,1.2055,.4426;3.1478,-.3511,1.2137;3.1021,-.8474,.389;2.5248,-.8077,1.7892;-.0144,-.8059,-.7191;1.1958,-1.2768,-1.2136;-.1464,-1.1524,.6303;-1.0835,-1.3085,-1.4392; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1363 GEPOL Volume 939.5839 GEPOL Surface-area 701.9608 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43843312 557.78284563 -1263.22127875 -2089.81921099 826.59793224 -0.05850706 -1406.55542066 701.11698754 2.00616366 40.999995182178 40.999995182178 81.999990364355 -44.220246579509 -3.737343441267 -47.957590020777 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7043 -681.6501 -681.6184 -531.2008 -530.6605 -530.6073 -530.6004 -530.5810 -192.2613 -35.7109 -34.4051 -34.3694 -31.5142 -30.8013 -30.6607 -30.3460 -30.1809 -17.6606 -17.3957 -16.3198 -16.3066 -16.2240 -16.2073 -15.9753 -15.3207 -15.0362 -13.6018 -13.1892 -12.9829 -12.7876 -12.6376 -12.4511 -12.3661 -12.0809 -11.9343 -11.5527 -11.3285 -10.6325 -10.4539 -10.3846 -10.3145 3.1903 3.6449 4.6463 4.9329 5.9087 6.0025 6.9775 7.1111 7.8858 8.3603 8.4210 8.8767 10.1027 10.4066 11.3537 13.0589 13.8364 14.9558 22.0954 22.5129 22.7036 23.4399 24.1380 24.2690 25.1238 25.2875 25.6532 26.4667 26.7157 26.9952 27.6009 28.2135 28.6690 29.5331 29.7783 30.1925 30.7441 31.0903 31.4435 31.5039 32.1185 32.2692 32.4057 32.6377 33.4137 33.6740 33.9230 34.0547 34.5949 34.9898 35.4020 35.7790 36.3894 36.6180 37.2116 37.4002 38.8986 40.1053 40.5292 42.0683 45.0059 45.9626 46.1570 47.0213 47.4812 47.7755 47.8390 47.8503 48.0364 48.0539 48.2652 48.3241 48.4483 48.6320 48.8801 48.9322 49.0012 49.2967 49.6239 51.7876 52.2412 52.4474 52.9028 53.8397 55.6332 57.2555 60.1627 64.9992 65.3125 67.1034 67.1658 68.1946 68.7991 69.4189 69.7599 72.4878 72.8144 74.1358 74.6737 76.3119 79.9282 82.6747 88.2064 88.8897 89.0308 270.1619 687.3639 688.5495 693.4192 695.0256 698.4828 890.5438 891.4162 899.5292 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524314 -0.900839 0.476138 -0.876121 0.470299 0.477880 0.472909 -0.816066 0.526384 -0.897353 0.475922 0.475399 -0.866565 0.472750 0.474621 0.701139 -0.394926 -0.405237 -0.390648 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4757 8.9008 0.5239 8.8761 0.5297 0.5221 0.5271 8.8161 0.4736 8.8974 0.5241 0.5246 8.8666 0.5272 0.5254 4.2989 9.3949 9.4052 9.3906 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5243 -0.9008 0.4761 -0.8761 0.4703 0.4779 0.4729 -0.8161 0.5264 -0.8974 0.4759 0.4754 -0.8666 0.4728 0.4746 0.7011 -0.3949 -0.4052 -0.3906 0.7468 1.6726 0.7585 1.6797 0.7791 0.7957 0.7607 1.8200 0.7435 1.6787 0.7591 0.7982 1.6959 0.7688 0.7612 3.6721 1.0049 1.0000 1.0096 0.7468 1.6726 0.7585 1.6797 0.7791 0.7957 0.7607 1.8200 0.7435 1.6787 0.7591 0.7982 1.6959 0.7688 0.7612 3.6721 1.0049 1.0000 1.0096 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5093 0.2330 0.7582 0.6370 0.2373 0.7356 0.7629 0.1563 0.1578 0.5022 0.7530 0.7580 0.6413 0.7496 0.7576 0.9528 0.9150 0.9753 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006712828 -705.382557396762 0.43266 0.03492 0.46758 10.91850 -9.50348 1.41502 7.65588 -6.41791 1.23797 1.93739 4.92444 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9304,1.1366,-.6841;1.7969,1.8478,.426;2.3687,2.3158,-.1935;-2.7124,.1861,1.8334;-2.0163,-.4573,1.657;2.34,1.0914,.7566;-2.3588,.718,2.5544;-.0182,.6918,-.8771;.721,1.1918,-.3486;-2.2744,1.702,-.3694;-2.8715,1.3772,-1.0537;-2.5225,1.1984,.4433;3.1532,-.3488,1.2133;3.1024,-.8492,.3915;2.5255,-.7957,1.7917;-.0167,-.8039,-.7087;1.19,-1.2808,-1.205;-.1454,-1.1436,.6426;-1.0907,-1.3052,-1.4225; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.7193895969 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 2.090e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.029 sec 0 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9304,1.1366,-.6841;1.7969,1.8478,.426;2.3687,2.3158,-.1935;-2.7124,.1861,1.8334;-2.0163,-.4573,1.657;2.34,1.0914,.7566;-2.3588,.718,2.5544;-.0182,.6918,-.8771;.721,1.1918,-.3486;-2.2744,1.702,-.3694;-2.8715,1.3772,-1.0537;-2.5225,1.1984,.4433;3.1532,-.3488,1.2133;3.1024,-.8492,.3915;2.5255,-.7957,1.7917;-.0167,-.8039,-.7087;1.19,-1.2808,-1.205;-.1454,-1.1436,.6426;-1.0907,-1.3052,-1.4225; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1364 GEPOL Volume 939.5561 GEPOL Surface-area 701.6838 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43846596 557.71938960 -1263.15785556 -2089.70289038 826.54503482 -0.05840589 -1406.55179380 701.11332784 2.00616896 41.000004250231 41.000004250231 82.000008500463 -44.219646932327 -3.737288792930 -47.956935725257 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7042 -681.6538 -681.6182 -531.1962 -530.6612 -530.6259 -530.6052 -530.5863 -192.2621 -35.7131 -34.4088 -34.3710 -31.5096 -30.7980 -30.6572 -30.3448 -30.1788 -17.6582 -17.3928 -16.3195 -16.3035 -16.2237 -16.2039 -15.9757 -15.3213 -15.0391 -13.6009 -13.1900 -12.9831 -12.7884 -12.6368 -12.4511 -12.3685 -12.0811 -11.9360 -11.5545 -11.3267 -10.6336 -10.4529 -10.3857 -10.3174 3.1892 3.6411 4.6391 4.9303 5.9078 5.9978 6.9773 7.1130 7.8862 8.3522 8.4222 8.8709 10.1052 10.4106 11.3401 13.0610 13.8499 14.9629 22.1020 22.5171 22.7027 23.4273 24.1568 24.2585 25.1208 25.2830 25.6590 26.4567 26.7086 26.9919 27.5943 28.2165 28.6653 29.5230 29.7767 30.1955 30.7403 31.0893 31.4512 31.4987 32.1155 32.2609 32.4015 32.6268 33.4266 33.6761 33.9314 34.0618 34.5787 34.9815 35.3960 35.7730 36.3867 36.6020 37.2115 37.4104 38.9035 40.0902 40.5314 42.0779 45.0046 45.9664 46.1461 47.0204 47.4849 47.7760 47.8400 47.8511 48.0318 48.0540 48.2687 48.3216 48.4470 48.6389 48.8711 48.9334 49.0016 49.3022 49.6245 51.8020 52.2462 52.4416 52.9052 53.8388 55.6869 57.2504 60.1416 64.9934 65.3082 67.1231 67.1621 68.2035 68.7535 69.4186 69.7582 72.4839 72.8071 74.1163 74.6270 76.3075 79.9252 82.6745 88.2121 88.8901 89.0376 270.1585 687.3573 688.5480 693.4158 695.0035 698.4821 890.5517 891.4293 899.5443 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524295 -0.900570 0.476243 -0.876256 0.470505 0.477684 0.472935 -0.816410 0.526253 -0.897490 0.475947 0.475562 -0.866705 0.472697 0.474528 0.701242 -0.394484 -0.405187 -0.390787 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4757 8.9006 0.5238 8.8763 0.5295 0.5223 0.5271 8.8164 0.4737 8.8975 0.5241 0.5244 8.8667 0.5273 0.5255 4.2988 9.3945 9.4052 9.3908 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5243 -0.9006 0.4762 -0.8763 0.4705 0.4777 0.4729 -0.8164 0.5263 -0.8975 0.4759 0.4756 -0.8667 0.4727 0.4745 0.7012 -0.3945 -0.4052 -0.3908 0.7467 1.6730 0.7584 1.6796 0.7789 0.7959 0.7608 1.8196 0.7437 1.6786 0.7590 0.7980 1.6956 0.7689 0.7613 3.6720 1.0055 1.0002 1.0094 0.7467 1.6730 0.7584 1.6796 0.7789 0.7959 0.7608 1.8196 0.7437 1.6786 0.7590 0.7980 1.6956 0.7689 0.7613 3.6720 1.0055 1.0002 1.0094 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5092 0.2331 0.7581 0.6376 0.2372 0.7352 0.7629 0.1565 0.1574 0.5024 0.7525 0.7580 0.6409 0.7497 0.7576 0.9535 0.9148 0.9751 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006710477 -705.382564085483 0.44927 0.00617 0.45543 10.89625 -9.48897 1.40728 7.55841 -6.34297 1.21545 1.91447 4.86618 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9304,1.1366,-.6841;1.7969,1.8478,.426;2.3687,2.3158,-.1935;-2.7124,.1861,1.8334;-2.0163,-.4573,1.657;2.34,1.0914,.7566;-2.3588,.718,2.5544;-.0182,.6918,-.8771;.721,1.1918,-.3486;-2.2744,1.702,-.3694;-2.8715,1.3772,-1.0537;-2.5225,1.1984,.4433;3.1532,-.3488,1.2133;3.1024,-.8492,.3915;2.5255,-.7957,1.7917;-.0167,-.8039,-.7087;1.19,-1.2808,-1.205;-.1454,-1.1436,.6426;-1.0907,-1.3052,-1.4225; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.7193895969 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 2.090e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 0 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9304,1.1366,-.6841;1.7969,1.8478,.426;2.3687,2.3158,-.1935;-2.7124,.1861,1.8334;-2.0163,-.4573,1.657;2.34,1.0914,.7566;-2.3588,.718,2.5544;-.0182,.6918,-.8771;.721,1.1918,-.3486;-2.2744,1.702,-.3694;-2.8715,1.3772,-1.0537;-2.5225,1.1984,.4433;3.1532,-.3488,1.2133;3.1024,-.8492,.3915;2.5255,-.7957,1.7917;-.0167,-.8039,-.7087;1.19,-1.2808,-1.205;-.1454,-1.1436,.6426;-1.0907,-1.3052,-1.4225; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1364 GEPOL Volume 939.5561 GEPOL Surface-area 701.6838 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43844344 557.71938960 -1263.15783303 -2089.70145393 826.54362090 -0.05840515 -1406.55033635 701.11189292 2.00617098 41.000004249377 41.000004249377 82.000008498755 -44.219604939413 -3.737287150940 -47.956892090353 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7066 -681.6542 -681.6179 -531.1930 -530.6578 -530.6170 -530.6072 -530.5832 -192.2617 -35.7133 -34.4088 -34.3716 -31.5085 -30.7970 -30.6558 -30.3438 -30.1775 -17.6578 -17.3920 -16.3194 -16.3016 -16.2231 -16.2029 -15.9754 -15.3215 -15.0391 -13.6004 -13.1894 -12.9830 -12.7882 -12.6361 -12.4501 -12.3684 -12.0806 -11.9358 -11.5548 -11.3262 -10.6328 -10.4517 -10.3846 -10.3160 3.1895 3.6415 4.6394 4.9305 5.9081 5.9980 6.9777 7.1132 7.8864 8.3529 8.4227 8.8714 10.1060 10.4106 11.3406 13.0611 13.8501 14.9630 22.1025 22.5174 22.7031 23.4277 24.1571 24.2587 25.1219 25.2834 25.6596 26.4573 26.7093 26.9923 27.5947 28.2169 28.6660 29.5235 29.7770 30.1959 30.7409 31.0902 31.4516 31.4995 32.1160 32.2609 32.4021 32.6273 33.4266 33.6762 33.9322 34.0619 34.5786 34.9815 35.3961 35.7734 36.3868 36.6022 37.2116 37.4105 38.9035 40.0905 40.5317 42.0783 45.0049 45.9663 46.1462 47.0210 47.4858 47.7769 47.8407 47.8515 48.0334 48.0543 48.2696 48.3226 48.4476 48.6397 48.8717 48.9340 49.0019 49.3030 49.6252 51.8023 52.2469 52.4421 52.9059 53.8396 55.6873 57.2505 60.1421 64.9941 65.3090 67.1233 67.1622 68.2053 68.7532 69.4191 69.7585 72.4846 72.8078 74.1184 74.6267 76.3083 79.9259 82.6750 88.2120 88.8901 89.0375 270.1588 687.3599 688.5513 693.4187 695.0063 698.4849 890.5504 891.4293 899.5434 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524266 -0.900599 0.476247 -0.876225 0.470491 0.477692 0.472922 -0.816370 0.526252 -0.897377 0.475909 0.475506 -0.866659 0.472673 0.474512 0.701253 -0.394490 -0.405213 -0.390787 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4757 8.9006 0.5238 8.8762 0.5295 0.5223 0.5271 8.8164 0.4737 8.8974 0.5241 0.5245 8.8667 0.5273 0.5255 4.2987 9.3945 9.4052 9.3908 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5243 -0.9006 0.4762 -0.8762 0.4705 0.4777 0.4729 -0.8164 0.5263 -0.8974 0.4759 0.4755 -0.8667 0.4727 0.4745 0.7013 -0.3945 -0.4052 -0.3908 0.7467 1.6730 0.7584 1.6796 0.7789 0.7959 0.7608 1.8196 0.7437 1.6787 0.7590 0.7981 1.6956 0.7689 0.7613 3.6720 1.0055 1.0002 1.0094 0.7467 1.6730 0.7584 1.6796 0.7789 0.7959 0.7608 1.8196 0.7437 1.6787 0.7590 0.7981 1.6956 0.7689 0.7613 3.6720 1.0055 1.0002 1.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5092 0.2332 0.7581 0.6376 0.2372 0.7352 0.7629 0.1565 0.1574 0.5024 0.7525 0.7580 0.6409 0.7497 0.7576 0.9535 0.9147 0.9751 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006710477 -705.382541560288 0.44927 0.00625 0.45552 10.89625 -9.48883 1.40742 7.55841 -6.34300 1.21541 1.91456 4.86643