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 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4297,-.3135,.6791;.1559,.8979,-.027;-.5306,-.4576,1.6795;.3552,-1.3723,-.2186;1.7725,-.2787,1.2445;-1.3845,1.2489,-.5351;2.9049,-.6831,.5829;2.1548,-1.5416,-2.2842;-2.7058,4.0658,.2685;-2.7156,-1.1189,.7593;3.7889,-1.0121,.0725;4.1074,-1.8117,.5186;-2.3386,1.3193,-.778;-2.7401,2.1673,-.3286;3.5299,-1.2789,-.8978;-2.8043,.4812,-.3803;-3.3535,3.3505,.2845;-4.066,3.6446,-.2936;3.1167,-1.6189,-2.2684;3.2953,-2.5558,-2.4103;-3.4069,-.7286,.2096;-4.0798,-.4326,.8341;1.9447,.4875,1.805; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.3088265068 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.972e-02 Time for diagonalization 0.011 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 0.023 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4297,-.3135,.6791;.1559,.8979,-.027;-.5306,-.4576,1.6795;.3552,-1.3723,-.2186;1.7725,-.2787,1.2445;-1.3845,1.2489,-.5351;2.9049,-.6831,.5829;2.1548,-1.5416,-2.2842;-2.7058,4.0658,.2685;-2.7156,-1.1189,.7593;3.7889,-1.0121,.0725;4.1074,-1.8117,.5186;-2.3386,1.3193,-.778;-2.7401,2.1673,-.3286;3.5299,-1.2789,-.8978;-2.8043,.4812,-.3803;-3.3535,3.3505,.2845;-4.066,3.6446,-.2936;3.1167,-1.6189,-2.2684;3.2953,-2.5558,-2.4103;-3.4069,-.7286,.2096;-4.0798,-.4326,.8341;1.9447,.4875,1.805; 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 1624 GEPOL Volume 1057.9629 GEPOL Surface-area 799.5378 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16204347 651.30882651 -1433.47086998 -2368.75719525 935.28632527 -0.14801578 -1559.42560879 777.26356532 2.00630221 46.000025478684 46.000025478684 92.000050957368 -49.267076478014 -4.187725842661 -53.454802320676 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -681.9905 -681.5955 -681.5883 -532.0484 -531.9706 -531.2254 -531.2158 -531.2020 -530.6537 -192.1637 -35.7333 -34.4923 -34.3178 -32.4396 -32.4183 -31.1981 -31.1061 -30.9854 -30.4039 -17.9927 -17.6745 -17.6195 -17.5767 -17.3000 -16.7364 -16.7196 -16.6985 -16.1416 -15.3569 -15.1500 -13.9903 -13.7038 -13.1425 -13.1001 -12.9814 -12.8955 -12.7139 -12.5296 -12.2373 -12.0145 -11.6060 -11.4007 -11.1320 -10.9984 -10.9187 -10.5298 3.0317 3.2367 3.8370 4.2756 4.7761 5.5562 5.7705 5.7975 5.9927 7.5584 7.8814 8.0088 8.4536 9.3729 9.6554 9.9217 10.3854 12.3079 12.7078 13.5993 14.9479 20.5392 21.4749 21.9209 22.4605 23.1068 23.2665 23.5151 23.7994 24.3788 24.8129 25.1639 25.8534 26.0056 26.0858 26.3725 26.4680 27.4341 27.7409 28.3765 28.8522 29.6204 30.1281 30.3239 30.6360 31.1710 31.2587 31.5780 31.9195 31.9957 32.3176 32.6086 32.7110 33.1526 33.3870 33.9055 34.0134 34.6159 34.9409 35.4479 35.7779 36.2856 37.1046 37.5334 38.1497 38.7670 39.6088 41.2316 42.4770 44.9171 45.7338 46.1898 46.3034 46.4020 46.6134 46.7046 47.1909 47.3600 47.4060 47.5808 47.6411 47.6558 48.0951 48.2789 48.5406 48.7130 48.8753 48.9687 49.1736 49.3774 49.9884 50.2934 51.5432 51.8608 52.4449 52.9065 53.8448 56.4339 62.2821 64.6787 64.7305 64.9649 65.6954 66.0448 67.0198 68.2784 70.3344 71.9193 72.0841 72.2020 72.6691 73.6389 76.5599 77.7245 78.6909 80.6220 82.8480 87.1752 88.7374 88.9324 270.7276 687.5892 688.0430 691.4237 694.0789 697.2760 697.4204 889.9100 890.6927 898.7126 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.714590 -0.422238 -0.402341 -0.399437 -0.769638 0.522710 0.545569 0.489661 0.492418 0.490471 -0.857993 0.516103 -0.884997 0.519411 0.520387 0.519840 -0.852644 0.492309 -0.854290 0.492021 -0.858631 0.490928 0.495790 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2854 9.4222 9.4023 9.3994 8.7696 0.4773 0.4544 0.5103 0.5076 0.5095 8.8580 0.4839 8.8850 0.4806 0.4796 0.4802 8.8526 0.5077 8.8543 0.5080 8.8586 0.5091 0.5042 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 1.0000 0.7146 -0.4222 -0.4023 -0.3994 -0.7696 0.5227 0.5456 0.4897 0.4924 0.4905 -0.8580 0.5161 -0.8850 0.5194 0.5204 0.5198 -0.8526 0.4923 -0.8543 0.4920 -0.8586 0.4909 0.4958 3.6371 0.9902 0.9967 0.9973 1.8768 0.7503 0.7153 0.7501 0.7429 0.7537 1.7495 0.7234 1.7149 0.7545 0.7512 0.7522 1.7363 0.7429 1.7332 0.7435 1.7282 0.7448 0.7370 3.6371 0.9902 0.9967 0.9973 1.8768 0.7503 0.7153 0.7501 0.7429 0.7537 1.7495 0.7234 1.7149 0.7545 0.7512 0.7522 1.7363 0.7429 1.7332 0.7435 1.7282 0.7448 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8153 0.9391 0.9509 0.8663 0.1336 0.2461 0.7254 0.6114 0.4626 0.7383 0.7431 0.7281 0.7210 0.5185 0.5189 0.5227 0.2341 0.2316 0.2305 0.7431 0.7436 0.7447 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007449415 -782.100183852757 -2.46458 2.16867 -0.29591 3.71730 -2.64705 1.07025 -4.69087 4.25201 -0.43886 1.19398 3.03486 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 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.432,-.3141,.6759;.1555,.8972,-.0312;-.5322,-.462,1.6737;.3636,-1.3722,-.2217;1.774,-.2753,1.2457;-1.3884,1.2418,-.5347;2.9078,-.6799,.5846;2.1564,-1.544,-2.286;-2.7021,4.0679,.2735;-2.7225,-1.1199,.7599;3.7908,-1.0097,.0729;4.1122,-1.8067,.5213;-2.3416,1.3168,-.7806;-2.7384,2.1671,-.3327;3.5294,-1.2809,-.8954;-2.8109,.4804,-.3831;-3.3481,3.351,.2849;-4.0632,3.653,-.2882;3.1186,-1.6201,-2.2674;3.2949,-2.5578,-2.4118;-3.4146,-.7294,.2111;-4.0861,-.4349,.8384;1.943,.4908,1.807; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.0514869733 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.980e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.432,-.3141,.6759;.1555,.8972,-.0312;-.5322,-.462,1.6737;.3636,-1.3722,-.2217;1.774,-.2753,1.2457;-1.3884,1.2418,-.5347;2.9078,-.6799,.5846;2.1564,-1.544,-2.286;-2.7021,4.0679,.2735;-2.7225,-1.1199,.7599;3.7908,-1.0097,.0729;4.1122,-1.8067,.5213;-2.3416,1.3168,-.7806;-2.7384,2.1671,-.3327;3.5294,-1.2809,-.8954;-2.8109,.4804,-.3831;-3.3481,3.351,.2849;-4.0632,3.653,-.2882;3.1186,-1.6201,-2.2674;3.2949,-2.5578,-2.4118;-3.4146,-.7294,.2111;-4.0861,-.4349,.8384;1.943,.4908,1.807; 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 1624 GEPOL Volume 1058.2281 GEPOL Surface-area 799.7185 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16201389 651.05148697 -1433.21350086 -2368.25751505 935.04401419 -0.14785995 -1559.41139003 777.24937614 2.00632054 46.000027152181 46.000027152181 92.000054304361 -49.265501038799 -4.187505247712 -53.453006286511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -682.0006 -681.5934 -681.5837 -532.0411 -531.9800 -531.2149 -531.2147 -531.1973 -530.6625 -192.1710 -35.7305 -34.4924 -34.3149 -32.4377 -32.4202 -31.1861 -31.1014 -30.9783 -30.4022 -17.9866 -17.6762 -17.6210 -17.5786 -17.3001 -16.7115 -16.6994 -16.6837 -16.1391 -15.3529 -15.1490 -13.9923 -13.7055 -13.1431 -13.1019 -12.9814 -12.8954 -12.7142 -12.5290 -12.2351 -12.0157 -11.6061 -11.4020 -11.1261 -10.9979 -10.9153 -10.5324 3.0310 3.2350 3.8332 4.2724 4.7761 5.5495 5.7673 5.7928 5.9872 7.5492 7.8746 7.9994 8.4401 9.3702 9.6536 9.9225 10.3744 12.2912 12.6830 13.5961 14.9351 20.5315 21.4664 21.9343 22.4579 23.1051 23.2699 23.5067 23.7902 24.3740 24.7999 25.1621 25.8659 26.0171 26.0930 26.3662 26.4725 27.4393 27.7456 28.3759 28.8581 29.6166 30.1276 30.3316 30.6284 31.1722 31.2572 31.5791 31.9171 31.9851 32.3170 32.6119 32.7128 33.1552 33.3824 33.9000 34.0215 34.6131 34.9384 35.4393 35.7673 36.2856 37.1043 37.5340 38.1472 38.7593 39.6031 41.2264 42.4797 44.8875 45.7309 46.1878 46.2994 46.3972 46.6023 46.6910 47.1891 47.3589 47.4057 47.5883 47.6464 47.6724 48.0905 48.2771 48.5272 48.7126 48.8696 48.9686 49.1665 49.3715 49.9902 50.2786 51.5224 51.8594 52.4374 52.8955 53.8449 56.4021 62.2391 64.6715 64.7263 64.9555 65.6772 66.0296 66.9987 68.2909 70.3232 71.8912 72.0560 72.1725 72.6580 73.6187 76.5348 77.7073 78.6477 80.5785 82.8234 87.1459 88.7370 88.9140 270.6773 687.5891 688.0363 691.3986 694.0722 697.2745 697.3971 889.8878 890.6898 898.6875 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.716032 -0.422883 -0.403173 -0.398527 -0.770408 0.522887 0.545563 0.489503 0.492180 0.490202 -0.857780 0.516106 -0.884789 0.519448 0.520413 0.519770 -0.852634 0.492252 -0.854162 0.491971 -0.858540 0.490828 0.495741 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2840 9.4229 9.4032 9.3985 8.7704 0.4771 0.4544 0.5105 0.5078 0.5098 8.8578 0.4839 8.8848 0.4806 0.4796 0.4802 8.8526 0.5077 8.8542 0.5080 8.8585 0.5092 0.5043 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 1.0000 0.7160 -0.4229 -0.4032 -0.3985 -0.7704 0.5229 0.5456 0.4895 0.4922 0.4902 -0.8578 0.5161 -0.8848 0.5194 0.5204 0.5198 -0.8526 0.4923 -0.8542 0.4920 -0.8585 0.4908 0.4957 3.6352 0.9895 0.9957 0.9986 1.8760 0.7501 0.7154 0.7503 0.7431 0.7539 1.7498 0.7234 1.7154 0.7546 0.7511 0.7524 1.7361 0.7429 1.7333 0.7435 1.7283 0.7449 0.7370 3.6352 0.9895 0.9957 0.9986 1.8760 0.7501 0.7154 0.7503 0.7431 0.7539 1.7498 0.7234 1.7154 0.7546 0.7511 0.7524 1.7361 0.7429 1.7333 0.7435 1.7283 0.7449 0.7370 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8142 0.9380 0.9522 0.8655 0.1339 0.2459 0.7255 0.6110 0.4629 0.7384 0.7433 0.7284 0.7210 0.5185 0.5194 0.5232 0.2337 0.2315 0.2303 0.7432 0.7437 0.7448 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007442598 -782.100198453712 -2.48740 2.18390 -0.30351 3.72972 -2.65583 1.07389 -4.65115 4.22744 -0.42371 1.19369 3.03411 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 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.432,-.3141,.6759;.1555,.8972,-.0312;-.5322,-.462,1.6737;.3636,-1.3722,-.2217;1.774,-.2753,1.2457;-1.3884,1.2418,-.5347;2.9078,-.6799,.5846;2.1564,-1.544,-2.286;-2.7021,4.0679,.2735;-2.7225,-1.1199,.7599;3.7908,-1.0097,.0729;4.1122,-1.8067,.5213;-2.3416,1.3168,-.7806;-2.7384,2.1671,-.3327;3.5294,-1.2809,-.8954;-2.8109,.4804,-.3831;-3.3481,3.351,.2849;-4.0632,3.653,-.2882;3.1186,-1.6201,-2.2674;3.2949,-2.5578,-2.4118;-3.4146,-.7294,.2111;-4.0861,-.4349,.8384;1.943,.4908,1.807; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.0514869733 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.980e-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 0.024 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.432,-.3141,.6759;.1555,.8972,-.0312;-.5322,-.462,1.6737;.3636,-1.3722,-.2217;1.774,-.2753,1.2457;-1.3884,1.2418,-.5347;2.9078,-.6799,.5846;2.1564,-1.544,-2.286;-2.7021,4.0679,.2735;-2.7225,-1.1199,.7599;3.7908,-1.0097,.0729;4.1122,-1.8067,.5213;-2.3416,1.3168,-.7806;-2.7384,2.1671,-.3327;3.5294,-1.2809,-.8954;-2.8109,.4804,-.3831;-3.3481,3.351,.2849;-4.0632,3.653,-.2882;3.1186,-1.6201,-2.2674;3.2949,-2.5578,-2.4118;-3.4146,-.7294,.2111;-4.0861,-.4349,.8384;1.943,.4908,1.807; 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 1624 GEPOL Volume 1058.2281 GEPOL Surface-area 799.7185 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16205151 651.05148697 -1433.21353849 -2368.25971632 935.04617783 -0.14786061 -1559.41395115 777.25189964 2.00631732 46.000027152886 46.000027152886 92.000054305772 -49.265570088519 -4.187507743333 -53.453077831851 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -681.9990 -681.5938 -681.5869 -532.0439 -531.9799 -531.2228 -531.2200 -531.2015 -530.6609 -192.1723 -35.7307 -34.4923 -34.3158 -32.4389 -32.4213 -31.1885 -31.1034 -30.9803 -30.4015 -17.9871 -17.6771 -17.6221 -17.5796 -17.3005 -16.7138 -16.7009 -16.6848 -16.1391 -15.3533 -15.1493 -13.9932 -13.7070 -13.1445 -13.1029 -12.9822 -12.8966 -12.7151 -12.5304 -12.2354 -12.0162 -11.6066 -11.4020 -11.1286 -10.9997 -10.9174 -10.5319 3.0304 3.2342 3.8323 4.2723 4.7762 5.5491 5.7667 5.7919 5.9859 7.5490 7.8743 7.9989 8.4392 9.3693 9.6528 9.9216 10.3741 12.2910 12.6827 13.5957 14.9344 20.5306 21.4658 21.9337 22.4569 23.1044 23.2693 23.5058 23.7896 24.3732 24.7991 25.1614 25.8649 26.0163 26.0912 26.3651 26.4720 27.4384 27.7452 28.3754 28.8574 29.6165 30.1266 30.3307 30.6278 31.1708 31.2563 31.5780 31.9158 31.9840 32.3163 32.6113 32.7123 33.1548 33.3821 33.8998 34.0211 34.6131 34.9380 35.4388 35.7669 36.2854 37.1039 37.5336 38.1467 38.7591 39.6027 41.2266 42.4796 44.8871 45.7305 46.1871 46.2985 46.3963 46.6016 46.6905 47.1875 47.3569 47.4045 47.5868 47.6449 47.6700 48.0892 48.2760 48.5271 48.7113 48.8691 48.9678 49.1657 49.3706 49.9892 50.2776 51.5223 51.8583 52.4367 52.8948 53.8442 56.4018 62.2389 64.6699 64.7247 64.9538 65.6772 66.0293 66.9983 68.2900 70.3229 71.8892 72.0549 72.1710 72.6573 73.6185 76.5334 77.7063 78.6464 80.5778 82.8233 87.1457 88.7364 88.9136 270.6763 687.5846 688.0328 691.3933 694.0717 697.2729 697.3960 889.8885 890.6882 898.6867 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.716009 -0.422857 -0.403208 -0.398505 -0.770372 0.522890 0.545557 0.489527 0.492232 0.490213 -0.857802 0.516137 -0.884735 0.519466 0.520422 0.519766 -0.852757 0.492268 -0.854221 0.491984 -0.858591 0.490838 0.495738 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2840 9.4229 9.4032 9.3985 8.7704 0.4771 0.4544 0.5105 0.5078 0.5098 8.8578 0.4839 8.8847 0.4805 0.4796 0.4802 8.8528 0.5077 8.8542 0.5080 8.8586 0.5092 0.5043 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 1.0000 0.7160 -0.4229 -0.4032 -0.3985 -0.7704 0.5229 0.5456 0.4895 0.4922 0.4902 -0.8578 0.5161 -0.8847 0.5195 0.5204 0.5198 -0.8528 0.4923 -0.8542 0.4920 -0.8586 0.4908 0.4957 3.6352 0.9896 0.9957 0.9986 1.8761 0.7501 0.7154 0.7502 0.7430 0.7539 1.7497 0.7234 1.7154 0.7546 0.7511 0.7524 1.7360 0.7429 1.7332 0.7435 1.7282 0.7449 0.7370 3.6352 0.9896 0.9957 0.9986 1.8761 0.7501 0.7154 0.7502 0.7430 0.7539 1.7497 0.7234 1.7154 0.7546 0.7511 0.7524 1.7360 0.7429 1.7332 0.7435 1.7282 0.7449 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8142 0.9379 0.9522 0.8655 0.1340 0.2459 0.7255 0.6109 0.4629 0.7384 0.7433 0.7284 0.7210 0.5185 0.5194 0.5233 0.2336 0.2314 0.2302 0.7432 0.7437 0.7448 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007442598 -782.100236078579 -2.48740 2.18426 -0.30314 3.72972 -2.65586 1.07386 -4.65115 4.22738 -0.42377 1.19359 3.03387