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:-.5856,.0454,-.0634;-.6327,-1.3439,-.079;-.3819,.5113,1.2383;.5154,.4647,-.8711;-1.8195,.569,-.6429;-3.0163,-.1166,-.6847;2.1393,.3383,-.4599;1.8203,.344,2.5295;3.9382,2.6434,-1.6826;-3.5354,-3.5824,-.3765;3.0573,.2924,-.1043;3.573,1.1402,-.4215;-3.9393,-.6563,-.7234;-3.7701,-1.5992,-.3183;2.9727,.3185,.9287;-4.1747,-.7785,-1.6563;4.3011,2.3356,-.8432;5.2179,2.1053,-1.0384;2.777,.3447,2.3997;3.0659,1.208,2.7226;-3.4513,-2.8972,.2997;-2.5045,-2.8535,.486;-1.9645,1.5061,-.4624; 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 642.2725174809 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 2.035e-02 Time for diagonalization 0.009 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 0.022 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;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:-.5856,.0454,-.0634;-.6327,-1.3439,-.079;-.3819,.5113,1.2383;.5154,.4647,-.8711;-1.8195,.569,-.6429;-3.0163,-.1166,-.6847;2.1393,.3383,-.4599;1.8203,.344,2.5295;3.9382,2.6434,-1.6826;-3.5354,-3.5824,-.3765;3.0573,.2924,-.1043;3.573,1.1402,-.4215;-3.9393,-.6563,-.7234;-3.7701,-1.5992,-.3183;2.9727,.3185,.9287;-4.1747,-.7785,-1.6563;4.3011,2.3356,-.8432;5.2179,2.1053,-1.0384;2.777,.3447,2.3997;3.0659,1.208,2.7226;-3.4513,-2.8972,.2997;-2.5045,-2.8535,.486;-1.9645,1.5061,-.4624; 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 1638 GEPOL Volume 1058.8388 GEPOL Surface-area 800.5505 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16239822 642.27251748 -1424.43491570 -2350.88481560 926.44989990 -0.14756194 -1559.39118450 777.22878628 2.00634770 46.000021796738 46.000021796738 92.000043593477 -49.262287037439 -4.186836868760 -53.449123906199 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 -681.9406 -681.6570 -681.6144 -532.0666 -532.0038 -531.2228 -531.2157 -531.1880 -530.6440 -192.1947 -35.7172 -34.4754 -34.3444 -32.4531 -32.4370 -31.1793 -31.0915 -30.9744 -30.3769 -18.0233 -17.6628 -17.6333 -17.5562 -17.2655 -16.7204 -16.6801 -16.6607 -16.0908 -15.3732 -15.1666 -13.9507 -13.7142 -13.1640 -13.0518 -12.9729 -12.9252 -12.7817 -12.5354 -12.2693 -12.0429 -11.6268 -11.3566 -11.1358 -10.9896 -10.9085 -10.5168 3.0546 3.2316 3.8205 4.2894 4.7624 5.4934 5.7086 5.8379 5.9866 7.5447 7.8018 8.0298 8.3168 9.1656 9.6209 9.8913 10.1547 12.2468 12.7008 13.5005 14.7650 20.5759 21.4136 21.9127 22.2951 23.0961 23.1894 23.4779 23.9105 24.4380 24.7307 25.2751 25.8545 25.9774 26.1144 26.3265 26.3380 27.4489 27.7255 28.2926 28.7347 29.4405 29.9745 30.1526 30.5914 30.9093 31.4434 31.5806 32.0222 32.0624 32.3167 32.5003 32.7782 33.1729 33.5678 33.9885 34.4007 34.7544 35.0097 35.3229 35.8500 36.4512 37.0508 37.6038 38.3764 38.9626 39.5994 40.8874 42.5518 44.7973 45.5318 46.0206 46.3084 46.3385 46.4270 46.6414 47.1898 47.3714 47.4119 47.6154 47.6591 47.6716 48.0528 48.3228 48.7279 48.7802 48.8643 49.0136 49.2952 49.3819 49.9923 50.1690 51.3434 51.8027 52.2139 52.6339 53.4325 55.9711 61.9885 64.6471 64.6794 64.9013 65.1219 66.2010 67.2069 68.2566 70.1990 71.8773 71.9524 72.1023 72.6924 73.5072 76.2957 77.6276 78.5557 80.4766 82.5775 87.0048 88.6616 88.8804 270.4994 687.5557 688.1318 691.2332 693.9281 697.1269 697.3970 889.7998 890.4357 898.2113 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 0.719890 -0.397289 -0.403174 -0.420475 -0.772915 0.544455 0.521010 0.486351 0.492467 0.491608 -0.883689 0.521383 -0.856227 0.520204 0.519255 0.516768 -0.852946 0.492734 -0.856029 0.490585 -0.855778 0.486545 0.495266 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 4.2801 9.3973 9.4032 9.4205 8.7729 0.4555 0.4790 0.5136 0.5075 0.5084 8.8837 0.4786 8.8562 0.4798 0.4807 0.4832 8.8529 0.5073 8.8560 0.5094 8.8558 0.5135 0.5047 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 0.7199 -0.3973 -0.4032 -0.4205 -0.7729 0.5445 0.5210 0.4864 0.4925 0.4916 -0.8837 0.5214 -0.8562 0.5202 0.5193 0.5168 -0.8529 0.4927 -0.8560 0.4906 -0.8558 0.4865 0.4953 3.6271 1.0021 1.0000 0.9872 1.8717 0.7165 0.7522 0.7565 0.7429 0.7440 1.7165 0.7521 1.7525 0.7512 0.7535 0.7228 1.7358 0.7426 1.7302 0.7449 1.7313 0.7575 0.7372 3.6271 1.0021 1.0000 0.9872 1.8717 0.7165 0.7522 0.7565 0.7429 0.7440 1.7165 0.7521 1.7525 0.7512 0.7535 0.7228 1.7358 0.7426 1.7302 0.7449 1.7313 0.7575 0.7372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9448 0.9450 0.8185 0.8626 0.1310 0.2432 0.7264 0.4671 0.6151 0.7357 0.7429 0.7443 0.5171 0.5260 0.2339 0.5182 0.7204 0.2323 0.2288 0.7427 0.7451 0.7336 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007283210 -782.100414973796 4.31041 -3.38000 0.93041 1.23523 -0.20677 1.02846 -1.14087 -0.60700 -1.74786 2.23124 5.67135 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:-.5846,.044,-.0617;-.6315,-1.3456,-.0804;-.3825,.5072,1.2408;.5167,.465,-.8675;-1.8179,.5678,-.6419;-3.0153,-.117,-.6831;2.1373,.3393,-.4582;1.8196,.3431,2.5296;3.9399,2.6429,-1.6859;-3.5341,-3.5808,-.3787;3.0556,.2954,-.1024;3.5709,1.1422,-.4221;-3.9389,-.6555,-.7237;-3.7716,-1.5984,-.318;2.9701,.324,.9302;-4.1727,-.777,-1.6566;4.303,2.3367,-.846;5.2174,2.0998,-1.0432;2.7764,.3452,2.3998;3.0636,1.2076,2.7241;-3.4515,-2.8971,.2977;-2.5051,-2.8535,.4852;-1.9629,1.5042,-.4616; 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 642.3735356642 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 2.034e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.033 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:-.5846,.044,-.0617;-.6315,-1.3456,-.0804;-.3825,.5072,1.2408;.5167,.465,-.8675;-1.8179,.5678,-.6419;-3.0153,-.117,-.6831;2.1373,.3393,-.4582;1.8196,.3431,2.5296;3.9399,2.6429,-1.6859;-3.5341,-3.5808,-.3787;3.0556,.2954,-.1024;3.5709,1.1422,-.4221;-3.9389,-.6555,-.7237;-3.7716,-1.5984,-.318;2.9701,.324,.9302;-4.1727,-.777,-1.6566;4.303,2.3367,-.846;5.2174,2.0998,-1.0432;2.7764,.3452,2.3998;3.0636,1.2076,2.7241;-3.4515,-2.8971,.2977;-2.5051,-2.8535,.4852;-1.9629,1.5042,-.4616; 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 1637 GEPOL Volume 1058.4996 GEPOL Surface-area 800.3093 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16240531 642.37353566 -1424.53594098 -2351.07219010 926.53624913 -0.14752717 -1559.40117431 777.23876900 2.00633478 46.000020886649 46.000020886649 92.000041773298 -49.263563606605 -4.186966792302 -53.450530398908 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 -681.9458 -681.6542 -681.6169 -532.0648 -532.0004 -531.2210 -531.2144 -531.1889 -530.6438 -192.1957 -35.7212 -34.4792 -34.3470 -32.4562 -32.4372 -31.1833 -31.0986 -30.9790 -30.3837 -18.0286 -17.6656 -17.6380 -17.5580 -17.2669 -16.7182 -16.6852 -16.6669 -16.0958 -15.3766 -15.1686 -13.9515 -13.7138 -13.1682 -13.0553 -12.9753 -12.9275 -12.7820 -12.5375 -12.2728 -12.0430 -11.6288 -11.3587 -11.1363 -10.9905 -10.9106 -10.5193 3.0581 3.2354 3.8221 4.2945 4.7681 5.5022 5.7126 5.8427 5.9888 7.5450 7.8059 8.0326 8.3218 9.1652 9.6323 9.8929 10.1548 12.2479 12.7061 13.4989 14.7662 20.5742 21.4129 21.9086 22.2960 23.0935 23.1860 23.4740 23.9141 24.4363 24.7317 25.2774 25.8659 25.9805 26.1222 26.3283 26.3399 27.4530 27.7301 28.2908 28.7379 29.4433 29.9747 30.1577 30.5915 30.9106 31.4498 31.5820 32.0237 32.0594 32.3157 32.5018 32.7752 33.1695 33.5716 33.9870 34.4008 34.7655 35.0198 35.3256 35.8520 36.4518 37.0505 37.6071 38.3943 38.9758 39.6086 40.8882 42.5584 44.7996 45.5314 46.0203 46.3107 46.3407 46.4274 46.6429 47.1854 47.3673 47.4065 47.6117 47.6580 47.6724 48.0517 48.3216 48.7292 48.7780 48.8648 49.0111 49.2896 49.3814 49.9943 50.1723 51.3468 51.8008 52.2153 52.6393 53.4322 55.9714 61.9936 64.6576 64.6923 64.9110 65.1322 66.2084 67.2117 68.2634 70.2089 71.8938 71.9721 72.1257 72.7305 73.5289 76.3074 77.6687 78.5533 80.4761 82.5800 87.0089 88.6656 88.8814 270.5068 687.5628 688.1369 691.2412 693.9217 697.1341 697.4047 889.8109 890.4362 898.2150 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 0.719643 -0.397546 -0.402719 -0.420283 -0.772777 0.544517 0.521089 0.486442 0.492382 0.491539 -0.883872 0.521265 -0.856205 0.520280 0.519266 0.516730 -0.852935 0.492587 -0.855968 0.490591 -0.855812 0.486567 0.495217 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 4.2804 9.3975 9.4027 9.4203 8.7728 0.4555 0.4789 0.5136 0.5076 0.5085 8.8839 0.4787 8.8562 0.4797 0.4807 0.4833 8.8529 0.5074 8.8560 0.5094 8.8558 0.5134 0.5048 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 0.7196 -0.3975 -0.4027 -0.4203 -0.7728 0.5445 0.5211 0.4864 0.4924 0.4915 -0.8839 0.5213 -0.8562 0.5203 0.5193 0.5167 -0.8529 0.4926 -0.8560 0.4906 -0.8558 0.4866 0.4952 3.6273 1.0017 1.0007 0.9874 1.8718 0.7165 0.7521 0.7564 0.7429 0.7440 1.7162 0.7524 1.7526 0.7512 0.7534 0.7229 1.7358 0.7427 1.7303 0.7448 1.7313 0.7574 0.7372 3.6273 1.0017 1.0007 0.9874 1.8718 0.7165 0.7521 0.7564 0.7429 0.7440 1.7162 0.7524 1.7526 0.7512 0.7534 0.7229 1.7358 0.7427 1.7303 0.7448 1.7313 0.7574 0.7372 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9445 0.9456 0.8183 0.8628 0.1314 0.2432 0.7264 0.4671 0.6146 0.7356 0.7431 0.7444 0.5175 0.5257 0.2337 0.5183 0.7204 0.2322 0.2291 0.7429 0.7451 0.7336 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007285444 -782.100398158336 4.30064 -3.38044 0.92021 1.24666 -0.21961 1.02705 -1.15420 -0.59386 -1.74806 2.22651 5.65934 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:-.582,.038,-.0551;-.6295,-1.3522,-.08;-.3821,.4951,1.2486;.5204,.4617,-.8574;-1.8131,.5639,-.6369;-3.0135,-.1156,-.6818;2.1303,.3482,-.4527;1.8166,.3434,2.5319;3.9427,2.6406,-1.6958;-3.533,-3.578,-.385;3.0499,.3026,-.0988;3.5684,1.1448,-.4214;-3.9374,-.6532,-.7233;-3.7688,-1.5982,-.324;2.9657,.3285,.9341;-4.1728,-.7684,-1.656;4.307,2.3387,-.8549;5.2169,2.0898,-1.0568;2.7733,.3496,2.4004;3.0572,1.2114,2.7259;-3.4518,-2.8967,.2923;-2.5058,-2.8544,.4811;-1.9565,1.4997,-.458; 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 642.6526298208 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 2.034e-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 0.012 sec Total time needed 0.018 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:-.582,.038,-.0551;-.6295,-1.3522,-.08;-.3821,.4951,1.2486;.5204,.4617,-.8574;-1.8131,.5639,-.6369;-3.0135,-.1156,-.6818;2.1303,.3482,-.4527;1.8166,.3434,2.5319;3.9427,2.6406,-1.6958;-3.533,-3.578,-.385;3.0499,.3026,-.0988;3.5684,1.1448,-.4214;-3.9374,-.6532,-.7233;-3.7688,-1.5982,-.324;2.9657,.3285,.9341;-4.1728,-.7684,-1.656;4.307,2.3387,-.8549;5.2169,2.0898,-1.0568;2.7733,.3496,2.4004;3.0572,1.2114,2.7259;-3.4518,-2.8967,.2923;-2.5058,-2.8544,.4811;-1.9565,1.4997,-.458; 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 1635 GEPOL Volume 1057.8973 GEPOL Surface-area 799.6242 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16249317 642.65262982 -1424.81512299 -2351.60611537 926.79099238 -0.14738849 -1559.41531934 777.25282617 2.00631669 46.000019070375 46.000019070375 92.000038140751 -49.265285903825 -4.187202241413 -53.452488145238 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 -681.9634 -681.6509 -681.6290 -532.0649 -531.9911 -531.2129 -531.2101 -531.1930 -530.6426 -192.1994 -35.7339 -34.4931 -34.3547 -32.4637 -32.4308 -31.1837 -31.1095 -30.9813 -30.3933 -18.0456 -17.6725 -17.6480 -17.5607 -17.2650 -16.7041 -16.6916 -16.6765 -16.1077 -15.3861 -15.1743 -13.9531 -13.7102 -13.1755 -13.0614 -12.9825 -12.9349 -12.7853 -12.5361 -12.2843 -12.0453 -11.6365 -11.3638 -11.1308 -10.9956 -10.9102 -10.5225 3.0655 3.2431 3.8244 4.3016 4.7758 5.5266 5.7202 5.8499 5.9935 7.5468 7.8087 8.0394 8.3276 9.1729 9.6539 9.8956 10.1423 12.2412 12.7229 13.4946 14.7640 20.5617 21.4055 21.9150 22.2987 23.0981 23.1850 23.4564 23.9096 24.4394 24.7329 25.2754 25.8814 25.9861 26.1365 26.3315 26.3500 27.4523 27.7319 28.2795 28.7418 29.4428 29.9790 30.1615 30.5890 30.9065 31.4535 31.5844 32.0222 32.0613 32.3101 32.5037 32.7653 33.1607 33.5744 33.9796 34.4019 34.7811 35.0567 35.3301 35.8578 36.4506 37.0584 37.6194 38.4281 39.0171 39.6264 40.9149 42.5788 44.8024 45.5286 46.0240 46.3224 46.3465 46.4257 46.6495 47.1792 47.3651 47.4049 47.6038 47.6548 47.6828 48.0492 48.3148 48.7220 48.7705 48.8667 49.0148 49.2858 49.3763 49.9931 50.1873 51.3570 51.8009 52.2237 52.6356 53.4364 55.9729 62.0025 64.6667 64.7187 64.9205 65.1415 66.2176 67.1996 68.3027 70.2338 71.9196 72.0214 72.1563 72.8329 73.5588 76.3163 77.8120 78.5518 80.4969 82.5842 87.0110 88.6779 88.8735 270.5296 687.5834 688.1443 691.2343 693.9369 697.1403 697.4167 889.8359 890.4340 898.2123 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 0.719333 -0.398088 -0.401628 -0.419830 -0.772347 0.544440 0.521287 0.486624 0.492005 0.491457 -0.884570 0.520959 -0.856048 0.520306 0.519508 0.516688 -0.853019 0.492185 -0.855943 0.490702 -0.855766 0.486565 0.495180 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 4.2807 9.3981 9.4016 9.4198 8.7723 0.4556 0.4787 0.5134 0.5080 0.5085 8.8846 0.4790 8.8560 0.4797 0.4805 0.4833 8.8530 0.5078 8.8559 0.5093 8.8558 0.5134 0.5048 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 0.7193 -0.3981 -0.4016 -0.4198 -0.7723 0.5444 0.5213 0.4866 0.4920 0.4915 -0.8846 0.5210 -0.8560 0.5203 0.5195 0.5167 -0.8530 0.4922 -0.8559 0.4907 -0.8558 0.4866 0.4952 3.6274 1.0008 1.0022 0.9878 1.8722 0.7166 0.7518 0.7563 0.7433 0.7440 1.7151 0.7531 1.7526 0.7511 0.7531 0.7229 1.7356 0.7430 1.7304 0.7447 1.7313 0.7575 0.7372 3.6274 1.0008 1.0022 0.9878 1.8722 0.7166 0.7518 0.7563 0.7433 0.7440 1.7151 0.7531 1.7526 0.7511 0.7531 0.7229 1.7356 0.7430 1.7304 0.7447 1.7313 0.7575 0.7372 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9436 0.9468 0.8172 0.8634 0.1328 0.2431 0.7264 0.4674 0.6130 0.7352 0.7435 0.7445 0.5190 0.5247 0.2328 0.5182 0.7204 0.2322 0.2296 0.7433 0.7450 0.7336 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007290971 -782.100400489827 4.27622 -3.38201 0.89421 1.29982 -0.26754 1.03228 -1.21096 -0.54830 -1.75926 2.22715 5.66097 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:-.5804,.0347,-.0519;-.6287,-1.3556,-.0777;-.3807,.4904,1.252;.5228,.458,-.8537;-1.8106,.5617,-.6342;-3.0121,-.116,-.6795;2.1278,.3486,-.4501;1.8148,.3438,2.5334;3.9437,2.6399,-1.7017;-3.5326,-3.5765,-.3914;3.0481,.3058,-.0968;3.5647,1.147,-.4218;-3.9374,-.6509,-.7236;-3.7729,-1.5953,-.3209;2.9643,.3334,.9366;-4.17,-.7672,-1.657;4.3082,2.3388,-.8606;5.2172,2.087,-1.0633;2.7715,.351,2.4019;3.0548,1.213,2.7287;-3.4517,-2.8966,.2881;-2.5056,-2.8539,.4766;-1.9529,1.4983,-.4564; 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 642.7229571362 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 2.033e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 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:-.5804,.0347,-.0519;-.6287,-1.3556,-.0777;-.3807,.4904,1.252;.5228,.458,-.8537;-1.8106,.5617,-.6342;-3.0121,-.116,-.6795;2.1278,.3486,-.4501;1.8148,.3438,2.5334;3.9437,2.6399,-1.7017;-3.5326,-3.5765,-.3914;3.0481,.3058,-.0968;3.5647,1.147,-.4218;-3.9374,-.6509,-.7236;-3.7729,-1.5953,-.3209;2.9643,.3334,.9366;-4.17,-.7672,-1.657;4.3082,2.3388,-.8606;5.2172,2.087,-1.0633;2.7715,.351,2.4019;3.0548,1.213,2.7287;-3.4517,-2.8966,.2881;-2.5056,-2.8539,.4766;-1.9529,1.4983,-.4564; 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 1638 GEPOL Volume 1057.6780 GEPOL Surface-area 799.3021 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16254798 642.72295714 -1424.88550512 -2351.73919545 926.85369034 -0.14724579 -1559.40989512 777.24734713 2.00632386 46.000015857733 46.000015857733 92.000031715465 -49.264761682239 -4.187201103493 -53.451962785732 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 -681.9696 -681.6538 -681.6310 -532.0640 -531.9868 -531.2098 -531.2038 -531.1929 -530.6423 -192.2028 -35.7388 -34.4994 -34.3576 -32.4609 -32.4267 -31.1787 -31.1031 -30.9774 -30.3915 -18.0515 -17.6731 -17.6480 -17.5579 -17.2620 -16.6966 -16.6869 -16.6756 -16.1106 -15.3893 -15.1768 -13.9530 -13.7075 -13.1775 -13.0601 -12.9847 -12.9352 -12.7854 -12.5337 -12.2889 -12.0475 -11.6402 -11.3644 -11.1282 -10.9898 -10.9078 -10.5235 3.0662 3.2435 3.8242 4.3015 4.7743 5.5325 5.7212 5.8489 5.9952 7.5450 7.8097 8.0418 8.3269 9.1641 9.6617 9.9002 10.1439 12.2361 12.7232 13.4940 14.7612 20.5599 21.4060 21.9064 22.3008 23.0937 23.1784 23.4546 23.9105 24.4360 24.7317 25.2743 25.8811 25.9834 26.1407 26.3286 26.3530 27.4507 27.7339 28.2728 28.7407 29.4398 29.9779 30.1615 30.5859 30.9079 31.4595 31.5789 32.0153 32.0622 32.3115 32.5015 32.7610 33.1579 33.5744 33.9778 34.4015 34.7897 35.0681 35.3282 35.8578 36.4511 37.0634 37.6205 38.4587 39.0485 39.6369 40.9165 42.5905 44.7999 45.5274 46.0243 46.3265 46.3520 46.4307 46.6518 47.1824 47.3710 47.4047 47.6057 47.6590 47.6914 48.0520 48.3139 48.7241 48.7670 48.8635 49.0136 49.2769 49.3741 49.9905 50.1945 51.3577 51.8024 52.2247 52.6331 53.4419 55.9692 62.0045 64.6648 64.7076 64.9179 65.1365 66.2171 67.1818 68.2746 70.2441 71.9250 72.0192 72.1477 72.8775 73.5556 76.3192 77.8662 78.5379 80.4954 82.5820 87.0020 88.6817 88.8660 270.5293 687.5889 688.1490 691.2311 693.9201 697.1382 697.4174 889.8391 890.4336 898.2072 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 0.719460 -0.398139 -0.401302 -0.419864 -0.772178 0.544451 0.521440 0.486631 0.491786 0.491476 -0.884820 0.520795 -0.855988 0.520305 0.519546 0.516750 -0.853206 0.491970 -0.855843 0.490815 -0.855837 0.486482 0.495271 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 4.2805 9.3981 9.4013 9.4199 8.7722 0.4555 0.4786 0.5134 0.5082 0.5085 8.8848 0.4792 8.8560 0.4797 0.4805 0.4833 8.8532 0.5080 8.8558 0.5092 8.8558 0.5135 0.5047 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 0.7195 -0.3981 -0.4013 -0.4199 -0.7722 0.5445 0.5214 0.4866 0.4918 0.4915 -0.8848 0.5208 -0.8560 0.5203 0.5195 0.5167 -0.8532 0.4920 -0.8558 0.4908 -0.8558 0.4865 0.4953 3.6270 1.0008 1.0026 0.9877 1.8724 0.7166 0.7517 0.7564 0.7435 0.7441 1.7148 0.7535 1.7529 0.7512 0.7530 0.7229 1.7351 0.7432 1.7307 0.7446 1.7312 0.7577 0.7371 3.6270 1.0008 1.0026 0.9877 1.8724 0.7166 0.7517 0.7564 0.7435 0.7441 1.7148 0.7535 1.7529 0.7512 0.7530 0.7229 1.7351 0.7432 1.7307 0.7446 1.7312 0.7577 0.7371 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9433 0.9471 0.8163 0.8639 0.1336 0.2429 0.7263 0.4675 0.6120 0.7351 0.7437 0.7445 0.5201 0.5242 0.2320 0.5184 0.7204 0.2321 0.2300 0.7435 0.7449 0.7335 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007292967 -782.100403008386 4.25971 -3.38134 0.87837 1.33139 -0.29294 1.03845 -1.23711 -0.52506 -1.76217 2.22602 5.65809 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:-.5804,.0347,-.0519;-.6287,-1.3556,-.0777;-.3807,.4904,1.252;.5228,.458,-.8537;-1.8106,.5617,-.6342;-3.0121,-.116,-.6795;2.1278,.3486,-.4501;1.8148,.3438,2.5334;3.9437,2.6399,-1.7017;-3.5326,-3.5765,-.3914;3.0481,.3058,-.0968;3.5647,1.147,-.4218;-3.9374,-.6509,-.7236;-3.7729,-1.5953,-.3209;2.9643,.3334,.9366;-4.17,-.7672,-1.657;4.3082,2.3388,-.8606;5.2172,2.087,-1.0633;2.7715,.351,2.4019;3.0548,1.213,2.7287;-3.4517,-2.8966,.2881;-2.5056,-2.8539,.4766;-1.9529,1.4983,-.4564; 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 642.7229571362 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 2.033e-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 0.015 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-.5804,.0347,-.0519;-.6287,-1.3556,-.0777;-.3807,.4904,1.252;.5228,.458,-.8537;-1.8106,.5617,-.6342;-3.0121,-.116,-.6795;2.1278,.3486,-.4501;1.8148,.3438,2.5334;3.9437,2.6399,-1.7017;-3.5326,-3.5765,-.3914;3.0481,.3058,-.0968;3.5647,1.147,-.4218;-3.9374,-.6509,-.7236;-3.7729,-1.5953,-.3209;2.9643,.3334,.9366;-4.17,-.7672,-1.657;4.3082,2.3388,-.8606;5.2172,2.087,-1.0633;2.7715,.351,2.4019;3.0548,1.213,2.7287;-3.4517,-2.8966,.2881;-2.5056,-2.8539,.4766;-1.9529,1.4983,-.4564; 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 1638 GEPOL Volume 1057.6780 GEPOL Surface-area 799.3021 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16255744 642.72295714 -1424.88551458 -2351.73958627 926.85407169 -0.14724493 -1559.41046783 777.24791038 2.00632314 46.000015858507 46.000015858507 92.000031717014 -49.264778591687 -4.187201739804 -53.451980331492 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 -681.9695 -681.6538 -681.6312 -532.0650 -531.9868 -531.2114 -531.2039 -531.1950 -530.6443 -192.2032 -35.7391 -34.4996 -34.3579 -32.4616 -32.4265 -31.1790 -31.1038 -30.9777 -30.3925 -18.0518 -17.6734 -17.6482 -17.5583 -17.2624 -16.6961 -16.6874 -16.6765 -16.1111 -15.3894 -15.1770 -13.9532 -13.7076 -13.1778 -13.0604 -12.9851 -12.9353 -12.7858 -12.5335 -12.2892 -12.0477 -11.6405 -11.3651 -11.1283 -10.9908 -10.9082 -10.5243 3.0660 3.2433 3.8241 4.3010 4.7738 5.5323 5.7209 5.8486 5.9953 7.5447 7.8095 8.0416 8.3268 9.1640 9.6615 9.9004 10.1435 12.2357 12.7226 13.4936 14.7608 20.5600 21.4056 21.9061 22.3007 23.0934 23.1783 23.4544 23.9103 24.4359 24.7312 25.2740 25.8807 25.9828 26.1409 26.3283 26.3530 27.4505 27.7335 28.2726 28.7404 29.4393 29.9774 30.1610 30.5855 30.9076 31.4595 31.5784 32.0150 32.0622 32.3112 32.5011 32.7608 33.1577 33.5741 33.9775 34.4014 34.7894 35.0678 35.3280 35.8577 36.4510 37.0631 37.6203 38.4584 39.0483 39.6365 40.9160 42.5905 44.7994 45.5272 46.0240 46.3265 46.3519 46.4302 46.6515 47.1819 47.3711 47.4042 47.6052 47.6587 47.6920 48.0515 48.3136 48.7238 48.7664 48.8632 49.0133 49.2763 49.3739 49.9902 50.1944 51.3572 51.8020 52.2242 52.6328 53.4420 55.9689 62.0039 64.6645 64.7072 64.9178 65.1362 66.2166 67.1813 68.2741 70.2437 71.9254 72.0185 72.1472 72.8774 73.5549 76.3188 77.8665 78.5380 80.4948 82.5814 87.0016 88.6814 88.8656 270.5288 687.5883 688.1477 691.2302 693.9185 697.1374 697.4168 889.8391 890.4336 898.2071 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 0.719477 -0.398135 -0.401293 -0.419868 -0.772204 0.544459 0.521462 0.486654 0.491766 0.491478 -0.884833 0.520795 -0.855997 0.520324 0.519544 0.516757 -0.853205 0.491946 -0.855872 0.490828 -0.855860 0.486489 0.495287 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 4.2805 9.3981 9.4013 9.4199 8.7722 0.4555 0.4785 0.5133 0.5082 0.5085 8.8848 0.4792 8.8560 0.4797 0.4805 0.4832 8.8532 0.5081 8.8559 0.5092 8.8559 0.5135 0.5047 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 0.7195 -0.3981 -0.4013 -0.4199 -0.7722 0.5445 0.5215 0.4867 0.4918 0.4915 -0.8848 0.5208 -0.8560 0.5203 0.5195 0.5168 -0.8532 0.4919 -0.8559 0.4908 -0.8559 0.4865 0.4953 3.6270 1.0008 1.0026 0.9877 1.8724 0.7166 0.7517 0.7564 0.7435 0.7440 1.7148 0.7535 1.7529 0.7512 0.7530 0.7228 1.7351 0.7432 1.7306 0.7446 1.7312 0.7577 0.7371 3.6270 1.0008 1.0026 0.9877 1.8724 0.7166 0.7517 0.7564 0.7435 0.7440 1.7148 0.7535 1.7529 0.7512 0.7530 0.7228 1.7351 0.7432 1.7306 0.7446 1.7312 0.7577 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9433 0.9471 0.8162 0.8639 0.1336 0.2429 0.7263 0.4675 0.6120 0.7351 0.7437 0.7445 0.5202 0.5242 0.2319 0.5184 0.7204 0.2321 0.2300 0.7435 0.7449 0.7335 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007292967 -782.100412471211 4.25971 -3.38167 0.87804 1.33139 -0.29303 1.03836 -1.23711 -0.52491 -1.76202 2.22573 5.65736