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:-.0154,-.9473,-.3894;-.6594,-.5615,.7863;.3691,.2326,-1.1082;1.1376,-1.6706,-.0913;-.9447,-1.7379,-1.1873;-2.2527,-1.3402,-1.3591;1.5377,1.1698,-.3844;4.6165,-.0827,-.2773;.1984,1.4327,2.2682;-3.7109,1.5767,-.1227;2.2147,1.6093,.1861;1.75,1.7691,1.0988;-3.2772,-1.0372,-1.4705;-3.4802,-.3143,-.7515;2.9806,.918,.3103;-3.8372,-1.8047,-1.278;.9994,1.9636,2.3637;1.4972,1.5282,3.0668;4.0281,-.1015,.4878;3.5786,-.9541,.4339;-3.6994,.7034,.2881;-2.904,.6972,.8357;-.5767,-2.0177,-2.0343; 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 668.8880079210 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-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 0.010 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;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:-.0154,-.9473,-.3894;-.6594,-.5615,.7863;.3691,.2326,-1.1082;1.1376,-1.6706,-.0913;-.9447,-1.7379,-1.1873;-2.2527,-1.3402,-1.3591;1.5377,1.1698,-.3844;4.6165,-.0827,-.2773;.1984,1.4327,2.2682;-3.7109,1.5767,-.1227;2.2147,1.6093,.1861;1.75,1.7691,1.0988;-3.2772,-1.0372,-1.4705;-3.4802,-.3143,-.7515;2.9806,.918,.3103;-3.8372,-1.8047,-1.278;.9994,1.9636,2.3637;1.4972,1.5282,3.0668;4.0281,-.1015,.4878;3.5786,-.9541,.4339;-3.6994,.7034,.2881;-2.904,.6972,.8357;-.5767,-2.0177,-2.0343; 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 1049.9822 GEPOL Surface-area 785.8213 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16445651 668.88800792 -1451.05246443 -2402.59625595 951.54379153 -0.14642034 -1559.38372583 777.21926933 2.00636267 46.000017954649 46.000017954649 92.000035909298 -49.259644032531 -4.186908136835 -53.446552169366 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 -682.0111 -681.7113 -681.6207 -532.0539 -532.0430 -531.2324 -531.2234 -531.2149 -530.7058 -192.2303 -35.7449 -34.5141 -34.3654 -32.4877 -32.4381 -31.1838 -31.1084 -30.9872 -30.4486 -17.9065 -17.6670 -17.6319 -17.5819 -17.3052 -16.7337 -16.7255 -16.6814 -16.1476 -15.3715 -15.1918 -14.0299 -13.7779 -13.1953 -13.1303 -12.9704 -12.8477 -12.7764 -12.5955 -12.2651 -12.0862 -11.6603 -11.4096 -11.0898 -11.0551 -10.9372 -10.5760 2.8314 3.3086 3.7992 4.2840 4.7789 5.4707 5.6298 5.7842 6.4514 7.4058 7.9284 8.0693 8.4471 9.1797 9.5987 9.7512 10.3489 12.1782 12.6025 13.5158 14.7392 20.5056 21.5176 21.8002 22.2872 22.4283 23.3273 23.4690 23.8686 24.2719 24.6328 25.4335 25.8388 25.9850 26.0165 26.5269 26.8349 27.5059 27.6220 28.1542 28.3996 29.6546 30.1302 30.4378 30.6193 30.8864 31.6316 31.7066 31.8331 31.9968 32.2548 32.6564 32.8830 33.0583 33.4861 33.8558 34.3708 34.9843 35.6143 35.9054 36.3997 36.7014 37.4576 37.7860 38.1449 38.8591 39.4249 41.0431 42.3449 44.9348 45.7201 46.0013 46.2324 46.4399 46.6497 46.7287 47.2062 47.3081 47.3697 47.6304 47.6670 47.7206 47.9298 48.1898 48.4784 48.6277 48.6890 48.8565 49.0660 49.4736 49.7931 49.9574 51.5389 51.9976 52.3820 52.9260 53.4487 56.3390 62.1989 64.6208 64.6740 64.8579 65.7707 66.0928 67.1603 68.4981 70.0969 71.7290 71.9468 72.0705 72.4096 73.2603 76.4644 77.6133 78.3580 80.2327 82.9455 87.0755 88.7569 88.8284 270.5300 687.5391 688.0202 691.2595 694.0305 697.2200 697.3288 889.6746 890.8226 898.6512 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 0.714810 -0.400267 -0.426948 -0.396908 -0.765901 0.544194 0.520421 0.492319 0.487400 0.492241 -0.876608 0.519342 -0.858567 0.520483 0.519022 0.516615 -0.854624 0.491050 -0.854702 0.487377 -0.855250 0.487972 0.496529 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 4.2852 9.4003 9.4269 9.3969 8.7659 0.4558 0.4796 0.5077 0.5126 0.5078 8.8766 0.4807 8.8586 0.4795 0.4810 0.4834 8.8546 0.5090 8.8547 0.5126 8.8552 0.5120 0.5035 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 0.7148 -0.4003 -0.4269 -0.3969 -0.7659 0.5442 0.5204 0.4923 0.4874 0.4922 -0.8766 0.5193 -0.8586 0.5205 0.5190 0.5166 -0.8546 0.4910 -0.8547 0.4874 -0.8552 0.4880 0.4965 3.6373 0.9983 0.9843 1.0044 1.8847 0.7168 0.7536 0.7431 0.7541 0.7431 1.7310 0.7535 1.7485 0.7508 0.7545 0.7227 1.7331 0.7442 1.7333 0.7543 1.7325 0.7545 0.7355 3.6373 0.9983 0.9843 1.0044 1.8847 0.7168 0.7536 0.7431 0.7541 0.7431 1.7310 0.7535 1.7485 0.7508 0.7545 0.7227 1.7331 0.7442 1.7333 0.7543 1.7325 0.7545 0.7355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9296 0.8056 0.9561 0.8699 0.1353 0.2500 0.7250 0.4604 0.6143 0.7435 0.7375 0.7436 0.5260 0.5214 0.2289 0.5192 0.7207 0.2311 0.2324 0.7446 0.7373 0.7354 0 1 0 2 0 3 0 4 2 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 -0.007819955 -782.101751192346 -1.56929 0.89231 -0.67698 6.15710 -5.74797 0.40913 2.35952 -2.46627 -0.10675 0.79818 2.02881 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:-.0157,-.9499,-.3894;-.6573,-.5675,.7876;.3669,.2307,-1.1061;1.1367,-1.6748,-.0931;-.946,-1.7405,-1.1879;-2.2552,-1.3436,-1.3596;1.5374,1.1696,-.3846;4.6136,-.0798,-.2807;.1986,1.4371,2.2758;-3.7044,1.5777,-.1245;2.2137,1.6102,.1858;1.7483,1.772,1.0982;-3.2777,-1.0375,-1.4717;-3.4783,-.3115,-.7556;2.9795,.919,.3146;-3.8409,-1.8021,-1.2783;1.0024,1.9645,2.3654;1.4997,1.5305,3.0694;4.0286,-.0997,.4866;3.5819,-.9538,.4335;-3.6984,.7044,.2859;-2.9051,.6952,.8358;-.5781,-2.0194,-2.0354; 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 668.7488199853 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.973e-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 0.009 sec Total time needed 0.015 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:-.0157,-.9499,-.3894;-.6573,-.5675,.7876;.3669,.2307,-1.1061;1.1367,-1.6748,-.0931;-.946,-1.7405,-1.1879;-2.2552,-1.3436,-1.3596;1.5374,1.1696,-.3846;4.6136,-.0798,-.2807;.1986,1.4371,2.2758;-3.7044,1.5777,-.1245;2.2137,1.6102,.1858;1.7483,1.772,1.0982;-3.2777,-1.0375,-1.4717;-3.4783,-.3115,-.7556;2.9795,.919,.3146;-3.8409,-1.8021,-1.2783;1.0024,1.9645,2.3654;1.4997,1.5305,3.0694;4.0286,-.0997,.4866;3.5819,-.9538,.4335;-3.6984,.7044,.2859;-2.9051,.6952,.8358;-.5781,-2.0194,-2.0354; 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 1050.2217 GEPOL Surface-area 786.5826 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16436612 668.74881999 -1450.91318611 -2402.33014655 951.41696044 -0.14650203 -1559.38887406 777.22450794 2.00635577 46.000021148191 46.000021148191 92.000042296382 -49.260274186440 -4.186938818214 -53.447213004653 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 -682.0157 -681.7017 -681.6113 -532.0707 -532.0465 -531.2277 -531.2213 -531.2172 -530.6882 -192.2239 -35.7474 -34.5180 -34.3607 -32.4856 -32.4485 -31.1878 -31.1120 -30.9910 -30.4343 -17.9072 -17.6614 -17.6403 -17.5892 -17.3019 -16.7331 -16.7228 -16.6834 -16.1442 -15.3736 -15.1909 -14.0305 -13.7809 -13.1979 -13.1301 -12.9709 -12.8477 -12.7770 -12.5982 -12.2650 -12.0817 -11.6556 -11.4045 -11.0892 -11.0561 -10.9380 -10.5652 2.8329 3.3080 3.7992 4.2860 4.7796 5.4735 5.6280 5.7857 6.4480 7.4107 7.9306 8.0657 8.4488 9.1785 9.6017 9.7457 10.3478 12.1987 12.5906 13.5200 14.7555 20.5096 21.5142 21.7996 22.2875 22.4246 23.3306 23.4698 23.8664 24.2690 24.6299 25.4373 25.8454 25.9900 26.0283 26.5306 26.8326 27.5062 27.6303 28.1532 28.4025 29.6569 30.1332 30.4397 30.6166 30.8842 31.6272 31.7060 31.8329 31.9904 32.2583 32.6558 32.8858 33.0600 33.4804 33.8568 34.3714 34.9847 35.6183 35.9031 36.3989 36.6847 37.4622 37.7554 38.1261 38.8307 39.4134 41.0580 42.3452 44.9411 45.7225 46.0081 46.2359 46.4367 46.6584 46.7346 47.2029 47.3085 47.3653 47.6300 47.6673 47.7169 47.9269 48.1932 48.4857 48.6315 48.6982 48.8653 49.0663 49.4693 49.7918 49.9572 51.5443 52.0021 52.3811 52.9172 53.4556 56.3477 62.1806 64.6316 64.6841 64.8612 65.8044 66.1174 67.1609 68.4961 70.0938 71.7311 71.9536 72.0810 72.4013 73.2526 76.4735 77.6111 78.3466 80.2450 82.9426 87.1059 88.7762 88.8382 270.5471 687.5300 688.0225 691.2490 694.0411 697.2087 697.3182 889.6885 890.8457 898.6666 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 0.714094 -0.399743 -0.426517 -0.397006 -0.766438 0.544121 0.520403 0.492289 0.487528 0.492233 -0.876708 0.519450 -0.858492 0.520540 0.519069 0.516736 -0.854566 0.491066 -0.854579 0.487418 -0.855169 0.487929 0.496343 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 4.2859 9.3997 9.4265 9.3970 8.7664 0.4559 0.4796 0.5077 0.5125 0.5078 8.8767 0.4805 8.8585 0.4795 0.4809 0.4833 8.8546 0.5089 8.8546 0.5126 8.8552 0.5121 0.5037 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 0.7141 -0.3997 -0.4265 -0.3970 -0.7664 0.5441 0.5204 0.4923 0.4875 0.4922 -0.8767 0.5195 -0.8585 0.5205 0.5191 0.5167 -0.8546 0.4911 -0.8546 0.4874 -0.8552 0.4879 0.4963 3.6383 0.9988 0.9848 1.0041 1.8839 0.7170 0.7537 0.7431 0.7538 0.7431 1.7310 0.7533 1.7485 0.7508 0.7544 0.7226 1.7332 0.7442 1.7334 0.7542 1.7327 0.7545 0.7357 3.6383 0.9988 0.9848 1.0041 1.8839 0.7170 0.7537 0.7431 0.7538 0.7431 1.7310 0.7533 1.7485 0.7508 0.7544 0.7226 1.7332 0.7442 1.7334 0.7542 1.7327 0.7545 0.7357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9308 0.8065 0.9560 0.8691 0.1350 0.2499 0.7252 0.4607 0.6145 0.7435 0.7376 0.7437 0.5259 0.5213 0.2288 0.5191 0.7206 0.2311 0.2324 0.7446 0.7374 0.7356 0 1 0 2 0 3 0 4 2 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 -0.007813751 -782.101746420806 -1.56841 0.88783 -0.68058 6.19339 -5.76372 0.42967 2.36185 -2.45942 -0.09757 0.81075 2.06077 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:-.0168,-.9562,-.3897;-.6555,-.5742,.7867;.3661,.2226,-1.1058;1.1334,-1.6847,-.0932;-.9496,-1.7463,-1.1892;-2.2596,-1.3446,-1.3615;1.5309,1.1752,-.3828;4.6134,-.0741,-.2806;.2034,1.4438,2.2893;-3.6982,1.5784,-.1296;2.2089,1.6128,.187;1.7494,1.7647,1.105;-3.2796,-1.0359,-1.4737;-3.4792,-.314,-.754;2.9776,.922,.3075;-3.8458,-1.8,-1.2871;1.0094,1.9682,2.3714;1.5054,1.5381,3.0783;4.0271,-.0942,.4853;3.5841,-.9499,.4299;-3.694,.7068,.284;-2.899,.6988,.831;-.5815,-2.0262,-2.0365; 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 668.4770949905 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.975e-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 0.016 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;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:-.0168,-.9562,-.3897;-.6555,-.5742,.7867;.3661,.2226,-1.1058;1.1334,-1.6847,-.0932;-.9496,-1.7463,-1.1892;-2.2596,-1.3446,-1.3615;1.5309,1.1752,-.3828;4.6134,-.0741,-.2806;.2034,1.4438,2.2893;-3.6982,1.5784,-.1296;2.2089,1.6128,.187;1.7494,1.7647,1.105;-3.2796,-1.0359,-1.4737;-3.4792,-.314,-.754;2.9776,.922,.3075;-3.8458,-1.8,-1.2871;1.0094,1.9682,2.3714;1.5054,1.5381,3.0783;4.0271,-.0942,.4853;3.5841,-.9499,.4299;-3.694,.7068,.284;-2.899,.6988,.831;-.5815,-2.0262,-2.0365; 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 1050.4604 GEPOL Surface-area 787.7227 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16424145 668.47709499 -1450.64133644 -2401.80912170 951.16778526 -0.14680555 -1559.39619990 777.23195845 2.00634596 46.000020017777 46.000020017777 92.000040035554 -49.261270528618 -4.186986580595 -53.448257109213 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 -682.0096 -681.7004 -681.6025 -532.0654 -532.0458 -531.2282 -531.2239 -531.2147 -530.6797 -192.2096 -35.7516 -34.5219 -34.3560 -32.4825 -32.4569 -31.1958 -31.1166 -30.9974 -30.4127 -17.9025 -17.6547 -17.6454 -17.5935 -17.2971 -16.7309 -16.7171 -16.6832 -16.1373 -15.3767 -15.1919 -14.0275 -13.7819 -13.2015 -13.1285 -12.9732 -12.8508 -12.7771 -12.6009 -12.2629 -12.0783 -11.6494 -11.3933 -11.0931 -11.0572 -10.9435 -10.5513 2.8354 3.3083 3.7986 4.2879 4.7811 5.4750 5.6210 5.7851 6.4443 7.4148 7.9374 8.0689 8.4592 9.1751 9.5933 9.7454 10.3606 12.2360 12.5640 13.5283 14.7828 20.5171 21.5117 21.7951 22.3007 22.4228 23.3333 23.4698 23.8674 24.2730 24.6331 25.4407 25.8579 25.9946 26.0421 26.5316 26.8528 27.5206 27.6332 28.1583 28.3883 29.6540 30.1360 30.4474 30.6154 30.8868 31.6294 31.7100 31.8111 31.9929 32.2499 32.6555 32.8884 33.0527 33.4787 33.8533 34.3714 34.9968 35.6104 35.9121 36.3937 36.6520 37.4616 37.7184 38.0818 38.8043 39.4035 41.0638 42.3427 44.9504 45.7325 46.0165 46.2423 46.4348 46.6687 46.7496 47.1979 47.2995 47.3525 47.6308 47.6630 47.7137 47.9262 48.2054 48.5071 48.6514 48.7187 48.8946 49.0742 49.4610 49.7923 49.9646 51.5469 52.0027 52.3811 52.9109 53.4580 56.3642 62.1444 64.6542 64.6892 64.8860 65.8583 66.1578 67.1768 68.5192 70.0865 71.6962 71.9550 72.0905 72.4033 73.2469 76.4623 77.5492 78.3389 80.2453 82.9352 87.1544 88.7906 88.8850 270.5769 687.5161 688.0256 691.2683 694.0370 697.2217 697.3246 889.7213 890.8759 898.6954 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 0.712589 -0.398361 -0.425299 -0.397345 -0.768063 0.543820 0.520150 0.492253 0.487769 0.492139 -0.876559 0.519680 -0.858090 0.520685 0.519089 0.516946 -0.854282 0.491157 -0.854317 0.487476 -0.855114 0.487939 0.495737 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 4.2874 9.3984 9.4253 9.3973 8.7681 0.4562 0.4799 0.5077 0.5122 0.5079 8.8766 0.4803 8.8581 0.4793 0.4809 0.4831 8.8543 0.5088 8.8543 0.5125 8.8551 0.5121 0.5043 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7126 -0.3984 -0.4253 -0.3973 -0.7681 0.5438 0.5201 0.4923 0.4878 0.4921 -0.8766 0.5197 -0.8581 0.5207 0.5191 0.5169 -0.8543 0.4912 -0.8543 0.4875 -0.8551 0.4879 0.4957 3.6407 1.0004 0.9864 1.0034 1.8817 0.7177 0.7539 0.7431 0.7532 0.7432 1.7311 0.7527 1.7489 0.7507 0.7542 0.7224 1.7335 0.7441 1.7339 0.7541 1.7327 0.7544 0.7362 3.6407 1.0004 0.9864 1.0034 1.8817 0.7177 0.7539 0.7431 0.7532 0.7432 1.7311 0.7527 1.7489 0.7507 0.7542 0.7224 1.7335 0.7441 1.7339 0.7541 1.7327 0.7544 0.7362 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9336 0.8092 0.9559 0.8666 0.1340 0.2498 0.7257 0.4616 0.6158 0.7436 0.7380 0.7438 0.5251 0.5210 0.2289 0.5192 0.7204 0.2310 0.2325 0.7446 0.7376 0.7357 0 1 0 2 0 3 0 4 2 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 -0.007802741 -782.101750895725 -1.55921 0.88114 -0.67808 6.25864 -5.80296 0.45568 2.36322 -2.45566 -0.09244 0.82218 2.08981 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:-.0168,-.9562,-.3897;-.6555,-.5742,.7867;.3661,.2226,-1.1058;1.1334,-1.6847,-.0932;-.9496,-1.7463,-1.1892;-2.2596,-1.3446,-1.3615;1.5309,1.1752,-.3828;4.6134,-.0741,-.2806;.2034,1.4438,2.2893;-3.6982,1.5784,-.1296;2.2089,1.6128,.187;1.7494,1.7647,1.105;-3.2796,-1.0359,-1.4737;-3.4792,-.314,-.754;2.9776,.922,.3075;-3.8458,-1.8,-1.2871;1.0094,1.9682,2.3714;1.5054,1.5381,3.0783;4.0271,-.0942,.4853;3.5841,-.9499,.4299;-3.694,.7068,.284;-2.899,.6988,.831;-.5815,-2.0262,-2.0365; 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 668.4770949905 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.975e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.021 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:-.0168,-.9562,-.3897;-.6555,-.5742,.7867;.3661,.2226,-1.1058;1.1334,-1.6847,-.0932;-.9496,-1.7463,-1.1892;-2.2596,-1.3446,-1.3615;1.5309,1.1752,-.3828;4.6134,-.0741,-.2806;.2034,1.4438,2.2893;-3.6982,1.5784,-.1296;2.2089,1.6128,.187;1.7494,1.7647,1.105;-3.2796,-1.0359,-1.4737;-3.4792,-.314,-.754;2.9776,.922,.3075;-3.8458,-1.8,-1.2871;1.0094,1.9682,2.3714;1.5054,1.5381,3.0783;4.0271,-.0942,.4853;3.5841,-.9499,.4299;-3.694,.7068,.284;-2.899,.6988,.831;-.5815,-2.0262,-2.0365; 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 1050.4604 GEPOL Surface-area 787.7227 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16423797 668.47709499 -1450.64133296 -2401.80902960 951.16769664 -0.14680644 -1559.39589677 777.23165879 2.00634634 46.000020017969 46.000020017969 92.000040035937 -49.261263638352 -4.186985921064 -53.448249559416 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0077 -681.6972 -681.6023 -532.0619 -532.0507 -531.2253 -531.2233 -531.2145 -530.6843 -192.2087 -35.7507 -34.5209 -34.3551 -32.4842 -32.4557 -31.1955 -31.1153 -30.9974 -30.4133 -17.9026 -17.6549 -17.6456 -17.5934 -17.2972 -16.7298 -16.7167 -16.6832 -16.1369 -15.3764 -15.1913 -14.0276 -13.7820 -13.2014 -13.1288 -12.9730 -12.8504 -12.7775 -12.6006 -12.2623 -12.0776 -11.6487 -11.3934 -11.0931 -11.0563 -10.9434 -10.5517 2.8356 3.3086 3.7990 4.2882 4.7815 5.4754 5.6208 5.7852 6.4447 7.4150 7.9376 8.0692 8.4591 9.1753 9.5934 9.7443 10.3611 12.2367 12.5640 13.5288 14.7836 20.5167 21.5123 21.7946 22.3011 22.4229 23.3328 23.4700 23.8680 24.2730 24.6333 25.4408 25.8580 25.9952 26.0424 26.5322 26.8529 27.5206 27.6337 28.1587 28.3879 29.6541 30.1362 30.4478 30.6156 30.8870 31.6295 31.7103 31.8113 31.9932 32.2503 32.6556 32.8884 33.0532 33.4790 33.8535 34.3715 34.9972 35.6101 35.9125 36.3938 36.6522 37.4619 37.7186 38.0817 38.8046 39.4037 41.0640 42.3423 44.9508 45.7324 46.0154 46.2429 46.4351 46.6685 46.7499 47.1987 47.2993 47.3524 47.6314 47.6630 47.7138 47.9264 48.2056 48.5072 48.6514 48.7190 48.8950 49.0743 49.4602 49.7923 49.9650 51.5470 52.0030 52.3810 52.9106 53.4584 56.3643 62.1443 64.6541 64.6901 64.8860 65.8592 66.1584 67.1775 68.5201 70.0870 71.6955 71.9551 72.0912 72.4030 73.2472 76.4632 77.5479 78.3375 80.2459 82.9353 87.1553 88.7913 88.8861 270.5778 687.5154 688.0277 691.2686 694.0356 697.2188 697.3252 889.7229 890.8773 898.6969 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 0.712592 -0.398315 -0.425263 -0.397360 -0.768185 0.543804 0.520161 0.492255 0.487779 0.492112 -0.876610 0.519675 -0.858029 0.520676 0.519104 0.516944 -0.854261 0.491178 -0.854290 0.487468 -0.855073 0.487926 0.495713 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 4.2874 9.3983 9.4253 9.3974 8.7682 0.4562 0.4798 0.5077 0.5122 0.5079 8.8766 0.4803 8.8580 0.4793 0.4809 0.4831 8.8543 0.5088 8.8543 0.5125 8.8551 0.5121 0.5043 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7126 -0.3983 -0.4253 -0.3974 -0.7682 0.5438 0.5202 0.4923 0.4878 0.4921 -0.8766 0.5197 -0.8580 0.5207 0.5191 0.5169 -0.8543 0.4912 -0.8543 0.4875 -0.8551 0.4879 0.4957 3.6407 1.0005 0.9865 1.0034 1.8816 0.7177 0.7539 0.7431 0.7532 0.7432 1.7310 0.7527 1.7490 0.7507 0.7542 0.7224 1.7335 0.7441 1.7339 0.7541 1.7328 0.7544 0.7362 3.6407 1.0005 0.9865 1.0034 1.8816 0.7177 0.7539 0.7431 0.7532 0.7432 1.7310 0.7527 1.7490 0.7507 0.7542 0.7224 1.7335 0.7441 1.7339 0.7541 1.7328 0.7544 0.7362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9336 0.8093 0.9559 0.8665 0.1339 0.2497 0.7258 0.4616 0.6158 0.7436 0.7380 0.7438 0.5251 0.5210 0.2290 0.5192 0.7204 0.2310 0.2325 0.7446 0.7376 0.7357 0 1 0 2 0 3 0 4 2 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 -0.007802741 -782.101747423789 -1.55921 0.88122 -0.67799 6.25864 -5.80285 0.45579 2.36322 -2.45542 -0.09220 0.82214 2.08972