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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.101,-.8917,-.329;.9217,-2.0011,-.5954;-.4346,-.9944,.9521;.9136,.2941,-.3831;-.9842,-.8022,-1.2879;-2.0121,.2369,-1.0312;3.9766,.6496,-.2242;3.5732,-2.2712,1.7111;-.5133,2.9203,-.6783;-4.1393,-.3095,1.5189;3.3812,.3285,.4712;2.4535,.4087,.1272;-2.7145,.9613,-.8062;-2.2271,1.8601,-.7758;3.5489,-.7695,.6215;-3.0528,.7547,.1357;-1.4448,3.1691,-.7209;-1.6262,3.5747,.1357;3.6261,-2.0559,.7691;2.8095,-2.4018,.3749;-3.4908,.405,1.5634;-2.7199,.0057,1.9822;-.6711,-.7164,-2.1959; 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 664.4815186747 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 2.062e-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 0.010 sec Total time needed 0.016 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.101,-.8917,-.329;.9217,-2.0011,-.5954;-.4346,-.9944,.9521;.9136,.2941,-.3831;-.9842,-.8022,-1.2879;-2.0121,.2369,-1.0312;3.9766,.6496,-.2242;3.5732,-2.2712,1.7111;-.5133,2.9203,-.6783;-4.1393,-.3095,1.5189;3.3812,.3285,.4712;2.4535,.4087,.1272;-2.7145,.9613,-.8062;-2.2271,1.8601,-.7758;3.5489,-.7695,.6215;-3.0528,.7547,.1357;-1.4448,3.1691,-.7209;-1.6262,3.5747,.1357;3.6261,-2.0559,.7691;2.8095,-2.4018,.3749;-3.4908,.405,1.5634;-2.7199,.0057,1.9822;-.6711,-.7164,-2.1959; 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 1628 GEPOL Volume 1057.8431 GEPOL Surface-area 792.6228 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16357124 664.48151867 -1446.64508992 -2394.00023307 947.35514316 -0.15106372 -1559.36789652 777.20432528 2.00638088 46.000019140449 46.000019140449 92.000038280899 -49.257885759031 -4.187006154048 -53.444891913079 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 -682.0772 -681.7156 -681.6080 -532.3799 -531.8017 -531.6689 -531.0756 -531.0465 -530.4797 -192.2011 -35.7325 -34.5356 -34.3493 -32.7671 -32.1722 -31.6258 -31.0173 -30.8540 -30.2151 -18.0922 -17.8676 -17.4466 -17.4073 -17.2719 -17.1818 -16.5633 -16.5615 -16.0974 -15.4208 -15.1448 -14.0053 -13.7614 -13.3566 -13.0869 -12.9336 -12.8764 -12.7667 -12.6304 -12.2632 -12.0268 -11.6784 -11.5275 -11.3672 -10.9012 -10.8021 -10.3605 2.9492 3.2442 3.8409 4.3259 4.5074 5.6667 5.7500 5.8503 6.6775 6.8422 7.5837 8.0894 8.9672 9.1232 9.5916 9.7100 10.3606 12.3008 12.6377 13.4754 14.6748 20.6335 20.9370 21.7718 22.1493 22.7285 23.3198 23.5534 23.6531 24.2937 24.8171 25.3111 25.4085 26.0820 26.1917 26.5067 26.6660 27.5092 27.6624 28.0886 28.6825 29.4764 30.1186 30.2610 30.7572 31.0361 31.2054 31.7227 31.8887 31.9719 32.1759 32.4172 33.2178 33.3517 33.5696 33.8651 34.4956 34.6471 35.5020 36.1562 36.2797 36.7189 37.0219 37.5289 37.9685 39.3552 40.4432 40.9475 42.4135 44.8138 45.6358 46.0033 46.1398 46.2668 46.6422 46.6703 47.0014 47.0845 47.3546 47.4555 47.7200 47.8641 48.0026 48.2684 48.3981 48.6184 48.6527 48.9030 49.0397 49.3759 49.7405 50.3745 51.4284 52.1165 52.2878 52.9695 53.7482 56.1188 62.4105 64.6848 64.7304 64.8509 65.7458 66.1260 67.3724 68.0692 70.1893 71.4694 72.0303 72.2670 72.6668 73.6482 75.1224 77.8765 78.9884 79.5303 83.1984 86.7507 88.6376 88.7292 270.3177 687.4215 688.6521 690.8459 694.3029 696.0860 698.0900 889.7378 890.6124 898.2084 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 0.713599 -0.408626 -0.396399 -0.428160 -0.761787 0.529576 0.525004 0.508554 0.486019 0.487111 -0.839868 0.525642 -0.898760 0.510514 0.536163 0.509348 -0.856631 0.487241 -0.845687 0.502617 -0.857406 0.482747 0.489186 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 4.2864 9.4086 9.3964 9.4282 8.7618 0.4704 0.4750 0.4914 0.5140 0.5129 8.8399 0.4744 8.8988 0.4895 0.4638 0.4907 8.8566 0.5128 8.8457 0.4974 8.8574 0.5173 0.5108 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 0.7136 -0.4086 -0.3964 -0.4282 -0.7618 0.5296 0.5250 0.5086 0.4860 0.4871 -0.8399 0.5256 -0.8988 0.5105 0.5362 0.5093 -0.8566 0.4872 -0.8457 0.5026 -0.8574 0.4827 0.4892 3.6353 0.9937 1.0028 0.9811 1.8863 0.7427 0.7142 0.7286 0.7510 0.7477 1.7817 0.7451 1.6964 0.7656 0.7204 0.7673 1.7251 0.7476 1.7612 0.7522 1.7233 0.7570 0.7420 3.6353 0.9937 1.0028 0.9811 1.8863 0.7427 0.7142 0.7286 0.7510 0.7477 1.7817 0.7451 1.6964 0.7656 0.7204 0.7673 1.7251 0.7476 1.7612 0.7522 1.7233 0.7570 0.7420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9066 0.9584 0.7959 0.8999 0.1372 0.2160 0.7321 0.5202 0.7128 0.7284 0.7456 0.7485 0.6027 0.4226 0.5514 0.5540 0.2137 0.3001 0.2121 0.7480 0.6980 0.7442 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007760471 -782.099861669031 -2.01404 4.08427 2.07023 8.13645 -6.80147 1.33498 1.99454 -0.92374 1.07080 2.68601 6.82729 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0983,-.8906,-.3294;.9269,-1.9901,-.6043;-.4369,-1.0052,.949;.907,.2977,-.3733;-.9861,-.8004,-1.2875;-2.0158,.2391,-1.0318;3.9726,.6476,-.2259;3.5717,-2.2717,1.7144;-.5116,2.9178,-.6829;-4.1376,-.3055,1.5197;3.3791,.3279,.4716;2.4512,.4101,.13;-2.7179,.9619,-.8044;-2.2281,1.8596,-.7723;3.5465,-.7687,.6246;-3.0546,.7546,.1382;-1.4425,3.1679,-.7256;-1.6216,3.5781,.129;3.6307,-2.0559,.7731;2.8202,-2.4085,.3741;-3.487,.4054,1.5667;-2.7151,-.0012,1.9782;-.6748,-.7151,-2.1963; 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 664.6089332550 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 2.063e-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 0.009 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0983,-.8906,-.3294;.9269,-1.9901,-.6043;-.4369,-1.0052,.949;.907,.2977,-.3733;-.9861,-.8004,-1.2875;-2.0158,.2391,-1.0318;3.9726,.6476,-.2259;3.5717,-2.2717,1.7144;-.5116,2.9178,-.6829;-4.1376,-.3055,1.5197;3.3791,.3279,.4716;2.4512,.4101,.13;-2.7179,.9619,-.8044;-2.2281,1.8596,-.7723;3.5465,-.7687,.6246;-3.0546,.7546,.1382;-1.4425,3.1679,-.7256;-1.6216,3.5781,.129;3.6307,-2.0559,.7731;2.8202,-2.4085,.3741;-3.487,.4054,1.5667;-2.7151,-.0012,1.9782;-.6748,-.7151,-2.1963; 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 1629 GEPOL Volume 1057.5958 GEPOL Surface-area 792.6495 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16362123 664.60893326 -1446.77255448 -2394.25945050 947.48689602 -0.15110708 -1559.38353095 777.21990972 2.00636076 46.000021489538 46.000021489538 92.000042979075 -49.259660720515 -4.187160444023 -53.446821164538 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 -682.0604 -681.7025 -681.6114 -532.3852 -531.8017 -531.6744 -531.0725 -531.0484 -530.4716 -192.1797 -35.7357 -34.5259 -34.3542 -32.7747 -32.1784 -31.6322 -31.0217 -30.8587 -30.2120 -18.0922 -17.8767 -17.4478 -17.4049 -17.2729 -17.1844 -16.5667 -16.5623 -16.1008 -15.4158 -15.1497 -14.0086 -13.7612 -13.3561 -13.0803 -12.9358 -12.8787 -12.7694 -12.6347 -12.2501 -12.0268 -11.6722 -11.5295 -11.3604 -10.9043 -10.8039 -10.3568 2.9506 3.2449 3.8413 4.3256 4.5106 5.6703 5.7492 5.8531 6.6797 6.8416 7.6011 8.0834 8.9840 9.1204 9.5945 9.7037 10.3595 12.3110 12.6635 13.5096 14.7187 20.6486 20.9324 21.7741 22.1336 22.7303 23.3201 23.5630 23.6572 24.2833 24.8160 25.3322 25.4133 26.0888 26.1939 26.5179 26.6841 27.5181 27.6629 28.0852 28.6850 29.4749 30.1042 30.2418 30.7532 31.0359 31.1969 31.7252 31.8891 31.9694 32.1737 32.4163 33.2226 33.3611 33.5815 33.8525 34.4940 34.6560 35.5162 36.1673 36.2869 36.7552 37.0468 37.5424 37.9946 39.3527 40.4568 40.9144 42.3935 44.8230 45.6935 45.9943 46.1731 46.2880 46.6410 46.6795 46.9983 47.0871 47.3549 47.4489 47.7210 47.8593 48.0064 48.2595 48.3893 48.6572 48.6920 48.9299 49.0436 49.3829 49.7299 50.3602 51.4207 52.1105 52.2971 52.9798 53.7682 56.1409 62.4832 64.6926 64.7189 64.8562 65.7660 66.1760 67.3931 68.0658 70.2217 71.4825 72.0417 72.2764 72.6793 73.6693 75.1196 77.8443 78.9921 79.5366 83.2522 86.7569 88.7278 88.7738 270.3904 687.4268 688.6229 690.8548 694.3136 696.0911 698.0841 889.7803 890.6535 898.2435 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 0.710521 -0.408030 -0.395290 -0.428100 -0.761212 0.529351 0.525167 0.508472 0.485936 0.487011 -0.839660 0.525723 -0.898466 0.510494 0.536350 0.509376 -0.856601 0.487210 -0.845408 0.502482 -0.857318 0.482884 0.489107 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 4.2895 9.4080 9.3953 9.4281 8.7612 0.4706 0.4748 0.4915 0.5141 0.5130 8.8397 0.4743 8.8985 0.4895 0.4637 0.4906 8.8566 0.5128 8.8454 0.4975 8.8573 0.5171 0.5109 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 0.7105 -0.4080 -0.3953 -0.4281 -0.7612 0.5294 0.5252 0.5085 0.4859 0.4870 -0.8397 0.5257 -0.8985 0.5105 0.5363 0.5094 -0.8566 0.4872 -0.8454 0.5025 -0.8573 0.4829 0.4891 3.6393 0.9939 1.0041 0.9809 1.8868 0.7431 0.7140 0.7287 0.7511 0.7477 1.7820 0.7451 1.6968 0.7656 0.7203 0.7673 1.7251 0.7477 1.7616 0.7519 1.7236 0.7570 0.7420 3.6393 0.9939 1.0041 0.9809 1.8868 0.7431 0.7140 0.7287 0.7511 0.7477 1.7820 0.7451 1.6968 0.7656 0.7203 0.7673 1.7251 0.7477 1.7616 0.7519 1.7236 0.7570 0.7420 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9084 0.9596 0.7960 0.9008 0.1371 0.2157 0.7321 0.5209 0.7127 0.7285 0.7456 0.7485 0.6028 0.4231 0.5515 0.5537 0.2136 0.2995 0.2125 0.7481 0.6992 0.7440 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007760592 -782.099936212752 -2.00335 4.07065 2.06730 8.12178 -6.79487 1.32691 1.99234 -0.92817 1.06417 2.67710 6.80465 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0949,-.8863,-.3299;.9322,-1.9754,-.6122;-.4415,-1.012,.9454;.8976,.3063,-.3639;-.9889,-.7962,-1.287;-2.0237,.2419,-1.0317;3.9653,.6471,-.2249;3.5738,-2.2728,1.7189;-.5088,2.9137,-.69;-4.1325,-.3065,1.5193;3.3747,.325,.474;2.4463,.4109,.1363;-2.724,.9642,-.802;-2.2305,1.8603,-.7762;3.5441,-.7699,.6236;-3.0539,.7611,.1443;-1.4389,3.1665,-.7317;-1.6147,3.5794,.1221;3.6382,-2.0582,.7777;2.8338,-2.4195,.3756;-3.4807,.4022,1.5706;-2.7074,-.0109,1.9742;-.6807,-.7163,-2.1975; 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 664.7602720317 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 2.066e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0949,-.8863,-.3299;.9322,-1.9754,-.6122;-.4415,-1.012,.9454;.8976,.3063,-.3639;-.9889,-.7962,-1.287;-2.0237,.2419,-1.0317;3.9653,.6471,-.2249;3.5738,-2.2728,1.7189;-.5088,2.9137,-.69;-4.1325,-.3065,1.5193;3.3747,.325,.474;2.4463,.4109,.1363;-2.724,.9642,-.802;-2.2305,1.8603,-.7762;3.5441,-.7699,.6236;-3.0539,.7611,.1443;-1.4389,3.1665,-.7317;-1.6147,3.5794,.1221;3.6382,-2.0582,.7777;2.8338,-2.4195,.3756;-3.4807,.4022,1.5706;-2.7074,-.0109,1.9742;-.6807,-.7163,-2.1975; 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 1623 GEPOL Volume 1057.3752 GEPOL Surface-area 792.7665 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16365135 664.76027203 -1446.92392339 -2394.56837484 947.64445145 -0.15103742 -1559.39136069 777.22770934 2.00635070 46.000022668735 46.000022668735 92.000045337471 -49.260699387036 -4.187222090173 -53.447921477210 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 -682.0425 -681.6885 -681.6048 -532.3914 -531.7955 -531.6789 -531.0699 -531.0513 -530.4585 -192.1515 -35.7327 -34.5119 -34.3556 -32.7845 -32.1843 -31.6323 -31.0232 -30.8605 -30.2031 -18.0892 -17.8879 -17.4472 -17.4028 -17.2704 -17.1819 -16.5681 -16.5606 -16.0996 -15.4079 -15.1503 -14.0107 -13.7604 -13.3541 -13.0700 -12.9373 -12.8807 -12.7702 -12.6381 -12.2374 -12.0237 -11.6637 -11.5293 -11.3481 -10.9057 -10.8032 -10.3481 2.9507 3.2446 3.8407 4.3236 4.5156 5.6723 5.7453 5.8545 6.6799 6.8412 7.6193 8.0743 8.9978 9.1162 9.6003 9.6928 10.3564 12.3180 12.6919 13.5526 14.7647 20.6816 20.9182 21.7813 22.1147 22.7256 23.3183 23.5758 23.6632 24.2775 24.8056 25.3586 25.4170 26.0941 26.1947 26.5246 26.7007 27.5177 27.6632 28.0796 28.6937 29.4770 30.0879 30.2192 30.7483 31.0362 31.1935 31.7241 31.8899 31.9739 32.1747 32.4139 33.2310 33.3697 33.6053 33.8471 34.4942 34.6642 35.5279 36.1751 36.2980 36.7997 37.0850 37.5555 38.0363 39.3475 40.4729 40.8618 42.3575 44.8397 45.7279 45.9812 46.2083 46.3060 46.6313 46.6942 47.0056 47.0943 47.3545 47.4507 47.7211 47.8584 48.0100 48.2549 48.3707 48.6495 48.7487 48.9578 49.0462 49.3913 49.7168 50.3463 51.4099 52.1013 52.3065 52.9940 53.7916 56.1675 62.5462 64.6855 64.6963 64.8491 65.7721 66.2642 67.3989 68.0672 70.2548 71.4889 72.0471 72.2838 72.6896 73.7020 75.1000 77.8077 78.9939 79.5348 83.3003 86.7809 88.7681 88.8540 270.4615 687.4323 688.5842 690.8539 694.3174 696.1085 698.0661 889.8133 890.6962 898.2818 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 0.707888 -0.407429 -0.394280 -0.428520 -0.760765 0.528999 0.525365 0.508239 0.485778 0.487106 -0.839005 0.525980 -0.897922 0.510422 0.536473 0.509550 -0.856616 0.487143 -0.845098 0.502216 -0.857256 0.482917 0.488817 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 4.2921 9.4074 9.3943 9.4285 8.7608 0.4710 0.4746 0.4918 0.5142 0.5129 8.8390 0.4740 8.8979 0.4896 0.4635 0.4905 8.8566 0.5129 8.8451 0.4978 8.8573 0.5171 0.5112 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 0.7079 -0.4074 -0.3943 -0.4285 -0.7608 0.5290 0.5254 0.5082 0.4858 0.4871 -0.8390 0.5260 -0.8979 0.5104 0.5365 0.5095 -0.8566 0.4871 -0.8451 0.5022 -0.8573 0.4829 0.4888 3.6429 0.9941 1.0053 0.9802 1.8871 0.7436 0.7138 0.7288 0.7514 0.7476 1.7829 0.7451 1.6978 0.7657 0.7204 0.7670 1.7250 0.7477 1.7618 0.7515 1.7238 0.7572 0.7423 3.6429 0.9941 1.0053 0.9802 1.8871 0.7436 0.7138 0.7288 0.7514 0.7476 1.7829 0.7451 1.6978 0.7657 0.7204 0.7670 1.7250 0.7477 1.7618 0.7515 1.7238 0.7572 0.7423 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9109 0.9605 0.7953 0.9019 0.1372 0.2149 0.7323 0.5223 0.7126 0.7288 0.7456 0.7485 0.6025 0.4244 0.5519 0.5530 0.2134 0.2980 0.2130 0.7482 0.7011 0.7437 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007761986 -782.100004985594 -1.97889 4.04832 2.06943 8.07230 -6.76209 1.31021 1.98674 -0.93351 1.05323 2.66617 6.77687 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0711,-.8527,-.3338;.9722,-1.868,-.67;-.4729,-1.0639,.9223;.8253,.3768,-.2943;-1.0087,-.7656,-1.2865;-2.0737,.2682,-1.0349;3.9123,.6317,-.2257;3.5853,-2.285,1.7515;-.4893,2.8786,-.7449;-4.1021,-.3024,1.5268;3.3405,.3069,.4884;2.4063,.414,.1782;-2.7657,.9828,-.7857;-2.251,1.8681,-.7761;3.5214,-.7723,.639;-3.0616,.7835,.1765;-1.4131,3.1548,-.7789;-1.5613,3.5979,.0654;3.6943,-2.0713,.8132;2.9409,-2.4998,.3749;-3.4285,.3826,1.5994;-2.6472,-.0875,1.9362;-.7199,-.7225,-2.2067; 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 665.1900677334 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 2.092e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.031 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0711,-.8527,-.3338;.9722,-1.868,-.67;-.4729,-1.0639,.9223;.8253,.3768,-.2943;-1.0087,-.7656,-1.2865;-2.0737,.2682,-1.0349;3.9123,.6317,-.2257;3.5853,-2.285,1.7515;-.4893,2.8786,-.7449;-4.1021,-.3024,1.5268;3.3405,.3069,.4884;2.4063,.414,.1782;-2.7657,.9828,-.7857;-2.251,1.8681,-.7761;3.5214,-.7723,.639;-3.0616,.7835,.1765;-1.4131,3.1548,-.7789;-1.5613,3.5979,.0654;3.6943,-2.0713,.8132;2.9409,-2.4998,.3749;-3.4285,.3826,1.5994;-2.6472,-.0875,1.9362;-.7199,-.7225,-2.2067; 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 1623 GEPOL Volume 1058.1962 GEPOL Surface-area 794.1017 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16320578 665.19006773 -1447.35327351 -2395.50564550 948.15237199 -0.15061277 -1559.38620843 777.22300265 2.00635622 46.000021204106 46.000021204106 92.000042408212 -49.259405955773 -4.186667958011 -53.446073913784 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 -681.9488 -681.6151 -681.6082 -532.4787 -531.7574 -531.7223 -531.0948 -531.0643 -530.3997 -192.0679 -35.6858 -34.4336 -34.3390 -32.8486 -32.2235 -31.5821 -31.0155 -30.8548 -30.1568 -18.0867 -17.9501 -17.4596 -17.3747 -17.2644 -17.1023 -16.5446 -16.5417 -16.0730 -15.3382 -15.1395 -14.0152 -13.7521 -13.3324 -13.0139 -12.9343 -12.8902 -12.7782 -12.6582 -12.1656 -12.0211 -11.6231 -11.5169 -11.2762 -10.9170 -10.8030 -10.3106 2.9273 3.2244 3.8163 4.2867 4.5349 5.6576 5.6952 5.8365 6.6459 6.8176 7.6872 7.9763 9.0154 9.0589 9.5744 9.6145 10.2880 12.2950 12.7919 13.7490 14.8932 20.8146 20.9494 21.8292 22.0008 22.7041 23.2774 23.6228 23.7358 24.2013 24.7367 25.4173 25.4836 26.1069 26.1441 26.5700 26.7938 27.4648 27.6954 28.0275 28.7364 29.4678 29.9904 30.1087 30.7235 30.9982 31.1711 31.7375 31.8986 32.0000 32.1963 32.4044 33.2453 33.3845 33.7830 33.8210 34.4745 34.7159 35.5283 36.1878 36.3215 37.1666 37.2717 37.5582 38.4395 39.1633 39.9969 40.8612 42.0959 44.8682 45.7777 45.8800 46.1849 46.4247 46.5006 46.7655 47.0619 47.1536 47.3262 47.4575 47.6997 47.8530 48.0095 48.2222 48.2581 48.6462 48.9007 48.9977 49.1826 49.4731 49.6312 50.2509 51.2907 52.0412 52.2944 53.0267 53.9305 56.2487 62.7486 64.4752 64.5933 64.7872 65.6167 66.6721 67.3386 67.9461 70.3586 71.4127 71.9484 72.2490 72.6462 73.9184 74.8703 77.4825 78.8776 79.3340 83.4609 86.7970 88.7499 89.2126 270.6203 687.4468 688.3009 690.8517 694.3252 696.1382 697.9317 889.8381 890.8094 898.3603 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 0.700372 -0.407156 -0.391277 -0.433463 -0.757684 0.526747 0.527375 0.506517 0.484557 0.487401 -0.835904 0.528466 -0.894430 0.510121 0.537295 0.510394 -0.856875 0.486850 -0.844089 0.500949 -0.857115 0.483336 0.487612 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 4.2996 9.4072 9.3913 9.4335 8.7577 0.4733 0.4726 0.4935 0.5154 0.5126 8.8359 0.4715 8.8944 0.4899 0.4627 0.4896 8.8569 0.5131 8.8441 0.4991 8.8571 0.5167 0.5124 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 0.7004 -0.4072 -0.3913 -0.4335 -0.7577 0.5267 0.5274 0.5065 0.4846 0.4874 -0.8359 0.5285 -0.8944 0.5101 0.5373 0.5104 -0.8569 0.4869 -0.8441 0.5009 -0.8571 0.4833 0.4876 3.6528 0.9921 1.0094 0.9738 1.8895 0.7471 0.7119 0.7301 0.7536 0.7471 1.7872 0.7438 1.7037 0.7660 0.7217 0.7655 1.7243 0.7479 1.7622 0.7481 1.7253 0.7584 0.7436 3.6528 0.9921 1.0094 0.9738 1.8895 0.7471 0.7119 0.7301 0.7536 0.7471 1.7872 0.7438 1.7037 0.7660 0.7217 0.7655 1.7243 0.7479 1.7622 0.7481 1.7253 0.7584 0.7436 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9216 0.9609 0.7864 0.9099 0.1384 0.2094 0.7331 0.5317 0.7109 0.7303 0.7452 0.7480 0.5998 0.4335 0.5536 0.5486 0.2122 0.2889 0.2165 0.7486 0.7127 0.7409 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007773554 -782.099833423848 -1.81550 3.87630 2.06081 7.67435 -6.51945 1.15490 1.94521 -0.97512 0.97009 2.55378 6.49119 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0851,-.866,-.3337;.9555,-1.9179,-.6403;-.4517,-1.0345,.9344;.8605,.3469,-.3332;-.9983,-.7806,-1.2884;-2.0477,.2556,-1.0338;3.9358,.6369,-.2253;3.581,-2.2803,1.7349;-.5,2.8924,-.7186;-4.1165,-.3084,1.526;3.3549,.3143,.4817;2.4226,.4101,.159;-2.744,.9744,-.794;-2.2418,1.8655,-.7731;3.531,-.7723,.6324;-3.0583,.7684,.1585;-1.4261,3.1603,-.7554;-1.5859,3.5885,.0937;3.6659,-2.0664,.7953;2.8875,-2.4602,.3761;-3.4555,.3908,1.5828;-2.6796,-.0428,1.9586;-.6996,-.7199,-2.2031; 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 665.1983944871 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 2.080e-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 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0851,-.866,-.3337;.9555,-1.9179,-.6403;-.4517,-1.0345,.9344;.8605,.3469,-.3332;-.9983,-.7806,-1.2884;-2.0477,.2556,-1.0338;3.9358,.6369,-.2253;3.581,-2.2803,1.7349;-.5,2.8924,-.7186;-4.1165,-.3084,1.526;3.3549,.3143,.4817;2.4226,.4101,.159;-2.744,.9744,-.794;-2.2418,1.8655,-.7731;3.531,-.7723,.6324;-3.0583,.7684,.1585;-1.4261,3.1603,-.7554;-1.5859,3.5885,.0937;3.6659,-2.0664,.7953;2.8875,-2.4602,.3761;-3.4555,.3908,1.5828;-2.6796,-.0428,1.9586;-.6996,-.7199,-2.2031; 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 1057.5516 GEPOL Surface-area 793.8465 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16359586 665.19839449 -1447.36199034 -2395.46780712 948.10581678 -0.15073690 -1559.40546816 777.24187230 2.00633229 46.000025450065 46.000025450065 92.000050900130 -49.262378986579 -4.187177178664 -53.449556165244 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 -681.9974 -681.6480 -681.6003 -532.4440 -531.7611 -531.6974 -531.0670 -531.0618 -530.4285 -192.1065 -35.7153 -34.4725 -34.3498 -32.8197 -32.2059 -31.6207 -31.0312 -30.8675 -30.1821 -18.0878 -17.9208 -17.4481 -17.4052 -17.2652 -17.1645 -16.5802 -16.5570 -16.0896 -15.3788 -15.1455 -14.0184 -13.7566 -13.3453 -13.0415 -12.9392 -12.8866 -12.7739 -12.6461 -12.2028 -12.0165 -11.6403 -11.5252 -11.3140 -10.9139 -10.8052 -10.3300 2.9459 3.2431 3.8379 4.3124 4.5291 5.6756 5.7313 5.8536 6.6714 6.8416 7.6630 8.0321 9.0292 9.0872 9.6034 9.6796 10.3273 12.3219 12.7342 13.6451 14.8428 20.8146 20.8622 21.8010 22.0597 22.7190 23.3010 23.6116 23.6892 24.2447 24.7751 25.4217 25.4369 26.1001 26.1841 26.5550 26.7552 27.4978 27.6747 28.0582 28.7100 29.4782 30.0321 30.1630 30.7345 31.0175 31.1885 31.7386 31.8942 31.9818 32.1925 32.4058 33.2529 33.3897 33.7050 33.8363 34.4870 34.6877 35.5345 36.1985 36.3281 36.9944 37.1881 37.5790 38.1978 39.2855 40.3033 40.7902 42.2167 44.8448 45.7654 45.9290 46.2521 46.3693 46.5740 46.7421 47.0332 47.1259 47.3444 47.4500 47.7103 47.8456 48.0133 48.2318 48.3146 48.6583 48.8522 48.9975 49.0706 49.4388 49.6764 50.2865 51.3478 52.0863 52.3116 53.0199 53.8683 56.2185 62.6516 64.6094 64.6948 64.8504 65.7001 66.4997 67.3620 68.0172 70.3196 71.5185 72.0616 72.2860 72.7113 73.8241 75.0346 77.7240 78.9385 79.4622 83.3822 86.8231 88.8029 89.0285 270.5576 687.4497 688.4616 690.8759 694.3220 696.1443 698.0120 889.8505 890.7807 898.3413 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 0.703304 -0.406307 -0.393072 -0.430371 -0.759819 0.527888 0.526438 0.507264 0.485172 0.487370 -0.838005 0.527627 -0.896457 0.510317 0.536896 0.510117 -0.856729 0.487020 -0.844112 0.501289 -0.857158 0.483117 0.488208 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 4.2967 9.4063 9.3931 9.4304 8.7598 0.4721 0.4736 0.4927 0.5148 0.5126 8.8380 0.4724 8.8965 0.4897 0.4631 0.4899 8.8567 0.5130 8.8441 0.4987 8.8572 0.5169 0.5118 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 0.7033 -0.4063 -0.3931 -0.4304 -0.7598 0.5279 0.5264 0.5073 0.4852 0.4874 -0.8380 0.5276 -0.8965 0.5103 0.5369 0.5101 -0.8567 0.4870 -0.8441 0.5013 -0.8572 0.4831 0.4882 3.6492 0.9943 1.0068 0.9779 1.8877 0.7453 0.7128 0.7296 0.7525 0.7473 1.7843 0.7441 1.7002 0.7658 0.7210 0.7661 1.7247 0.7478 1.7626 0.7500 1.7246 0.7576 0.7429 3.6492 0.9943 1.0068 0.9779 1.8877 0.7453 0.7128 0.7296 0.7525 0.7473 1.7843 0.7441 1.7002 0.7658 0.7210 0.7661 1.7247 0.7478 1.7626 0.7500 1.7246 0.7576 0.7429 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9180 0.9608 0.7911 0.9050 0.1384 0.2122 0.7327 0.5268 0.7117 0.7297 0.7453 0.7482 0.6002 0.4290 0.5525 0.5507 0.2130 0.2935 0.2146 0.7483 0.7075 0.7425 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007771337 -782.100110093659 -1.91850 3.97846 2.05997 7.83805 -6.61619 1.22186 1.98363 -0.95809 1.02554 2.60541 6.62242 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0844,-.8568,-.3354;.9602,-1.9035,-.6434;-.4501,-1.03,.9341;.8529,.361,-.334;-1.0005,-.7769,-1.2895;-2.0525,.2576,-1.0343;3.9276,.6332,-.2243;3.582,-2.282,1.7409;-.5,2.8853,-.7247;-4.1147,-.3094,1.5294;3.3472,.3104,.4832;2.4143,.4065,.162;-2.7477,.9768,-.7923;-2.2454,1.8678,-.7743;3.5267,-.7744,.6342;-3.0579,.7695,.1617;-1.4246,3.1591,-.7588;-1.5791,3.5899,.0902;3.6736,-2.0694,.8015;2.9045,-2.4748,.3744;-3.4503,.3872,1.5853;-2.6732,-.051,1.9536;-.7028,-.7213,-2.2048; 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 665.2925652779 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 2.085e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0844,-.8568,-.3354;.9602,-1.9035,-.6434;-.4501,-1.03,.9341;.8529,.361,-.334;-1.0005,-.7769,-1.2895;-2.0525,.2576,-1.0343;3.9276,.6332,-.2243;3.582,-2.282,1.7409;-.5,2.8853,-.7247;-4.1147,-.3094,1.5294;3.3472,.3104,.4832;2.4143,.4065,.162;-2.7477,.9768,-.7923;-2.2454,1.8678,-.7743;3.5267,-.7744,.6342;-3.0579,.7695,.1617;-1.4246,3.1591,-.7588;-1.5791,3.5899,.0902;3.6736,-2.0694,.8015;2.9045,-2.4748,.3744;-3.4503,.3872,1.5853;-2.6732,-.051,1.9536;-.7028,-.7213,-2.2048; 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 1625 GEPOL Volume 1058.0161 GEPOL Surface-area 794.1686 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16358683 665.29256528 -1447.45615211 -2395.65975439 948.20360228 -0.15055132 -1559.39584584 777.23225901 2.00634473 46.000028159929 46.000028159929 92.000056319859 -49.261283655525 -4.187038957996 -53.448322613521 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 -682.0042 -681.6405 -681.5969 -532.4501 -531.7563 -531.6961 -531.0670 -531.0650 -530.4284 -192.1094 -35.7111 -34.4712 -34.3430 -32.8203 -32.2043 -31.6082 -31.0293 -30.8650 -30.1791 -18.0876 -17.9190 -17.4430 -17.4088 -17.2629 -17.1570 -16.5799 -16.5566 -16.0851 -15.3737 -15.1415 -14.0174 -13.7527 -13.3408 -13.0402 -12.9383 -12.8849 -12.7726 -12.6447 -12.2014 -12.0145 -11.6377 -11.5224 -11.3099 -10.9140 -10.8041 -10.3285 2.9422 3.2403 3.8357 4.3079 4.5290 5.6747 5.7233 5.8496 6.6707 6.8427 7.6653 8.0185 9.0288 9.0739 9.6066 9.6816 10.3188 12.3214 12.7216 13.6413 14.8349 20.8465 20.8624 21.8084 22.0553 22.7152 23.2931 23.6148 23.6925 24.2421 24.7639 25.4186 25.4437 26.0968 26.1752 26.5475 26.7545 27.4804 27.6759 28.0508 28.7161 29.4689 30.0219 30.1428 30.7289 31.0040 31.1947 31.7381 31.9003 31.9874 32.2014 32.4021 33.2574 33.3922 33.7306 33.8474 34.4919 34.6855 35.5296 36.1975 36.3394 37.0403 37.2060 37.5908 38.2432 39.2442 40.2121 40.7825 42.1766 44.8380 45.7608 45.9240 46.2446 46.3780 46.5671 46.7415 47.0471 47.1371 47.3388 47.4549 47.7046 47.8464 48.0158 48.2258 48.3072 48.6594 48.8376 48.9941 49.0630 49.4507 49.6758 50.2757 51.3296 52.0935 52.3143 53.0192 53.8868 56.2137 62.6293 64.5685 64.6881 64.8406 65.6689 66.5235 67.3424 68.0171 70.3218 71.5024 72.0550 72.2819 72.7098 73.8322 75.0494 77.7237 78.9181 79.4219 83.3669 86.8405 88.7914 89.0111 270.5357 687.4524 688.4324 690.8779 694.3200 696.1606 698.0023 889.8367 890.7827 898.3384 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 0.704073 -0.406236 -0.393715 -0.430786 -0.760111 0.527718 0.526570 0.507125 0.485021 0.487423 -0.838059 0.528225 -0.896329 0.510326 0.536976 0.510153 -0.856799 0.487046 -0.843998 0.501295 -0.857249 0.483123 0.488206 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 4.2959 9.4062 9.3937 9.4308 8.7601 0.4723 0.4734 0.4929 0.5150 0.5126 8.8381 0.4718 8.8963 0.4897 0.4630 0.4898 8.8568 0.5130 8.8440 0.4987 8.8572 0.5169 0.5118 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 0.7041 -0.4062 -0.3937 -0.4308 -0.7601 0.5277 0.5266 0.5071 0.4850 0.4874 -0.8381 0.5282 -0.8963 0.5103 0.5370 0.5102 -0.8568 0.4870 -0.8440 0.5013 -0.8572 0.4831 0.4882 3.6484 0.9942 1.0062 0.9777 1.8874 0.7455 0.7127 0.7297 0.7528 0.7473 1.7843 0.7435 1.7004 0.7659 0.7212 0.7660 1.7246 0.7478 1.7627 0.7494 1.7245 0.7578 0.7429 3.6484 0.9942 1.0062 0.9777 1.8874 0.7455 0.7127 0.7297 0.7528 0.7473 1.7843 0.7435 1.7004 0.7659 0.7212 0.7660 1.7246 0.7478 1.7627 0.7494 1.7245 0.7578 0.7429 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9196 0.9597 0.7897 0.9049 0.1390 0.2120 0.7327 0.5273 0.7116 0.7298 0.7451 0.7482 0.5991 0.4300 0.5525 0.5504 0.2130 0.2925 0.2148 0.7483 0.7089 0.7422 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007775801 -782.100132938640 -1.91528 3.97418 2.05890 7.73653 -6.55518 1.18135 1.98689 -0.97241 1.01448 2.58144 6.56150 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0863,-.8416,-.3378;.9577,-1.8952,-.635;-.4438,-1.0008,.9386;.8525,.3778,-.3529;-1.0019,-.7727,-1.2922;-2.052,.2595,-1.0364;3.9201,.625,-.2214;3.5925,-2.2873,1.745;-.5036,2.8788,-.727;-4.1145,-.3145,1.5347;3.3356,.3045,.4836;2.403,.3969,.1575;-2.7482,.9787,-.7928;-2.25,1.8716,-.7722;3.52,-.7782,.6406;-3.0592,.7639,.1593;-1.4264,3.1591,-.7579;-1.5763,3.5891,.0924;3.6814,-2.074,.8058;2.9189,-2.4894,.3754;-3.4479,.3818,1.5849;-2.6682,-.0558,1.9491;-.7013,-.7224,-2.2068; 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 665.4939867624 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0863,-.8416,-.3378;.9577,-1.8952,-.635;-.4438,-1.0008,.9386;.8525,.3778,-.3529;-1.0019,-.7727,-1.2922;-2.052,.2595,-1.0364;3.9201,.625,-.2214;3.5925,-2.2873,1.745;-.5036,2.8788,-.727;-4.1145,-.3145,1.5347;3.3356,.3045,.4836;2.403,.3969,.1575;-2.7482,.9787,-.7928;-2.25,1.8716,-.7722;3.52,-.7782,.6406;-3.0592,.7639,.1593;-1.4264,3.1591,-.7579;-1.5763,3.5891,.0924;3.6814,-2.074,.8058;2.9189,-2.4894,.3754;-3.4479,.3818,1.5849;-2.6682,-.0558,1.9491;-.7013,-.7224,-2.2068; 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 1629 GEPOL Volume 1058.3629 GEPOL Surface-area 794.1212 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16362378 665.49398676 -1447.65761054 -2396.05838935 948.40077881 -0.15021687 -1559.38297852 777.21935474 2.00636148 46.000033619885 46.000033619885 92.000067239770 -49.259632257916 -4.186893162824 -53.446525420741 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 -682.0375 -681.6509 -681.6019 -532.4488 -531.7565 -531.6879 -531.0691 -531.0668 -530.4409 -192.1373 -35.7164 -34.4908 -34.3373 -32.8125 -32.1946 -31.6001 -31.0249 -30.8593 -30.1816 -18.0929 -17.9064 -17.4317 -17.4214 -17.2609 -17.1612 -16.5762 -16.5595 -16.0823 -15.3813 -15.1395 -14.0228 -13.7480 -13.3355 -13.0537 -12.9373 -12.8824 -12.7702 -12.6393 -12.2180 -12.0160 -11.6459 -11.5222 -11.3170 -10.9117 -10.8029 -10.3333 2.9385 3.2380 3.8328 4.3072 4.5237 5.6724 5.7168 5.8438 6.6798 6.8489 7.6544 8.0085 9.0219 9.0597 9.6179 9.6975 10.3223 12.3205 12.6724 13.5961 14.7907 20.8330 20.8994 21.8100 22.0834 22.7078 23.2794 23.6093 23.6783 24.2370 24.7548 25.4062 25.4420 26.0873 26.1604 26.5301 26.7316 27.4648 27.6749 28.0449 28.7113 29.4491 30.0196 30.1185 30.7254 30.9857 31.2081 31.7409 31.9058 31.9961 32.2126 32.3987 33.2552 33.3986 33.7443 33.8767 34.5030 34.6684 35.5127 36.1900 36.3596 37.0586 37.2078 37.6202 38.2939 39.1910 40.1357 40.7499 42.1470 44.8241 45.7363 45.9268 46.2246 46.3582 46.5772 46.7232 47.0488 47.1478 47.3266 47.4613 47.6969 47.8514 48.0205 48.2238 48.3254 48.6702 48.7625 48.9515 49.0512 49.4605 49.6914 50.2693 51.3210 52.1127 52.3314 53.0105 53.9052 56.1903 62.5273 64.5416 64.6800 64.8322 65.6397 66.4944 67.3157 68.0423 70.3067 71.5059 72.0385 72.2710 72.7138 73.7931 75.1766 77.7608 78.9196 79.3850 83.2992 86.8817 88.7531 88.9068 270.4547 687.4546 688.4353 690.8858 694.3184 696.1906 698.0124 889.8049 890.7529 898.3173 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 0.707316 -0.405936 -0.395848 -0.430655 -0.761251 0.527795 0.526528 0.507081 0.484982 0.487479 -0.838879 0.529342 -0.896846 0.510417 0.536926 0.509999 -0.856873 0.487130 -0.843928 0.501318 -0.857518 0.482936 0.488483 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 4.2927 9.4059 9.3958 9.4307 8.7613 0.4722 0.4735 0.4929 0.5150 0.5125 8.8389 0.4707 8.8968 0.4896 0.4631 0.4900 8.8569 0.5129 8.8439 0.4987 8.8575 0.5171 0.5115 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 0.7073 -0.4059 -0.3958 -0.4307 -0.7613 0.5278 0.5265 0.5071 0.4850 0.4875 -0.8389 0.5293 -0.8968 0.5104 0.5369 0.5100 -0.8569 0.4871 -0.8439 0.5013 -0.8575 0.4829 0.4885 3.6445 0.9946 1.0038 0.9786 1.8864 0.7452 0.7127 0.7297 0.7531 0.7473 1.7833 0.7423 1.6996 0.7658 0.7214 0.7662 1.7246 0.7477 1.7627 0.7488 1.7241 0.7582 0.7427 3.6445 0.9946 1.0038 0.9786 1.8864 0.7452 0.7127 0.7297 0.7531 0.7473 1.7833 0.7423 1.6996 0.7658 0.7214 0.7662 1.7246 0.7477 1.7627 0.7488 1.7241 0.7582 0.7427 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9218 0.9565 0.7879 0.9033 0.1406 0.2126 0.7326 0.5264 0.7116 0.7297 0.7448 0.7481 0.5962 0.4309 0.5521 0.5507 0.2133 0.2916 0.2147 0.7482 0.7103 0.7419 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007785004 -782.100149165390 -1.91998 3.99003 2.07005 7.56974 -6.45777 1.11197 2.00479 -0.99055 1.01424 2.55935 6.50535 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0863,-.8416,-.3378;.9577,-1.8952,-.635;-.4438,-1.0008,.9386;.8525,.3778,-.3529;-1.0019,-.7727,-1.2922;-2.052,.2595,-1.0364;3.9201,.625,-.2214;3.5925,-2.2873,1.745;-.5036,2.8788,-.727;-4.1145,-.3145,1.5347;3.3356,.3045,.4836;2.403,.3969,.1575;-2.7482,.9787,-.7928;-2.25,1.8716,-.7722;3.52,-.7782,.6406;-3.0592,.7639,.1593;-1.4264,3.1591,-.7579;-1.5763,3.5891,.0924;3.6814,-2.074,.8058;2.9189,-2.4894,.3754;-3.4479,.3818,1.5849;-2.6682,-.0558,1.9491;-.7013,-.7224,-2.2068; 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 665.4939867624 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0863,-.8416,-.3378;.9577,-1.8952,-.635;-.4438,-1.0008,.9386;.8525,.3778,-.3529;-1.0019,-.7727,-1.2922;-2.052,.2595,-1.0364;3.9201,.625,-.2214;3.5925,-2.2873,1.745;-.5036,2.8788,-.727;-4.1145,-.3145,1.5347;3.3356,.3045,.4836;2.403,.3969,.1575;-2.7482,.9787,-.7928;-2.25,1.8716,-.7722;3.52,-.7782,.6406;-3.0592,.7639,.1593;-1.4264,3.1591,-.7579;-1.5763,3.5891,.0924;3.6814,-2.074,.8058;2.9189,-2.4894,.3754;-3.4479,.3818,1.5849;-2.6682,-.0558,1.9491;-.7013,-.7224,-2.2068; 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 1629 GEPOL Volume 1058.3629 GEPOL Surface-area 794.1212 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16358770 665.49398676 -1447.65757446 -2396.05620705 948.39863259 -0.15021600 -1559.38058573 777.21699803 2.00636449 46.000033620713 46.000033620713 92.000067241427 -49.259565977809 -4.186890906149 -53.446456883958 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 -682.0430 -681.6460 -681.5959 -532.4482 -531.7520 -531.6849 -531.0688 -531.0613 -530.4378 -192.1358 -35.7161 -34.4912 -34.3351 -32.8121 -32.1935 -31.5987 -31.0239 -30.8583 -30.1805 -18.0929 -17.9059 -17.4308 -17.4206 -17.2599 -17.1599 -16.5746 -16.5595 -16.0818 -15.3808 -15.1383 -14.0222 -13.7470 -13.3350 -13.0538 -12.9367 -12.8812 -12.7694 -12.6381 -12.2174 -12.0143 -11.6448 -11.5209 -11.3161 -10.9105 -10.8021 -10.3322 2.9388 3.2384 3.8331 4.3074 4.5241 5.6727 5.7173 5.8442 6.6799 6.8493 7.6549 8.0089 9.0223 9.0602 9.6185 9.6981 10.3224 12.3210 12.6733 13.5971 14.7916 20.8333 20.8998 21.8104 22.0837 22.7084 23.2798 23.6096 23.6785 24.2374 24.7553 25.4067 25.4428 26.0874 26.1615 26.5305 26.7323 27.4654 27.6755 28.0455 28.7119 29.4497 30.0202 30.1196 30.7259 30.9860 31.2087 31.7418 31.9067 31.9967 32.2128 32.3995 33.2559 33.3992 33.7449 33.8775 34.5036 34.6685 35.5131 36.1908 36.3601 37.0587 37.2081 37.6205 38.2950 39.1918 40.1366 40.7508 42.1466 44.8248 45.7366 45.9270 46.2253 46.3590 46.5780 46.7241 47.0497 47.1484 47.3275 47.4622 47.6972 47.8527 48.0212 48.2244 48.3262 48.6708 48.7631 48.9526 49.0520 49.4611 49.6922 50.2698 51.3220 52.1136 52.3318 53.0112 53.9063 56.1908 62.5282 64.5427 64.6806 64.8329 65.6405 66.4951 67.3166 68.0426 70.3075 71.5070 72.0394 72.2713 72.7146 73.7939 75.1766 77.7615 78.9205 79.3855 83.3001 86.8819 88.7545 88.9075 270.4560 687.4571 688.4380 690.8882 694.3210 696.1923 698.0151 889.8029 890.7574 898.3194 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 0.707294 -0.405903 -0.395810 -0.430720 -0.761216 0.527775 0.526526 0.507061 0.484986 0.487447 -0.838878 0.529352 -0.896816 0.510410 0.536911 0.509977 -0.856875 0.487127 -0.843864 0.501289 -0.857449 0.482906 0.488471 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 4.2927 9.4059 9.3958 9.4307 8.7612 0.4722 0.4735 0.4929 0.5150 0.5126 8.8389 0.4706 8.8968 0.4896 0.4631 0.4900 8.8569 0.5129 8.8439 0.4987 8.8574 0.5171 0.5115 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 0.7073 -0.4059 -0.3958 -0.4307 -0.7612 0.5278 0.5265 0.5071 0.4850 0.4874 -0.8389 0.5294 -0.8968 0.5104 0.5369 0.5100 -0.8569 0.4871 -0.8439 0.5013 -0.8574 0.4829 0.4885 3.6445 0.9946 1.0039 0.9785 1.8864 0.7452 0.7127 0.7298 0.7531 0.7474 1.7833 0.7423 1.6996 0.7658 0.7214 0.7662 1.7246 0.7477 1.7628 0.7488 1.7242 0.7582 0.7427 3.6445 0.9946 1.0039 0.9785 1.8864 0.7452 0.7127 0.7298 0.7531 0.7474 1.7833 0.7423 1.6996 0.7658 0.7214 0.7662 1.7246 0.7477 1.7628 0.7488 1.7242 0.7582 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9219 0.9566 0.7878 0.9033 0.1406 0.2126 0.7326 0.5264 0.7116 0.7297 0.7448 0.7482 0.5962 0.4309 0.5521 0.5507 0.2133 0.2916 0.2148 0.7482 0.7103 0.7419 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007785004 -782.100113086692 -1.91998 3.99000 2.07002 7.56974 -6.45772 1.11202 2.00479 -0.99055 1.01423 2.55934 6.50533