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:-.6088,.046,.0459;-.716,-1.0316,-.8242;-.1046,-.3769,1.2771;.3041,.9994,-.5046;-1.9235,.6717,.1658;-3.1148,-.0295,.1628;1.9418,.8353,-.6391;3.7637,-1.3086,1.3589;3.9663,3.3382,-1.6175;-3.5847,-3.4687,-.1417;2.9257,.7481,-.6258;3.3344,1.7017,-.6432;-4.0415,-.5647,.1532;-3.8779,-1.5043,-.2686;3.1684,.2726,.2612;-4.6607,-.087,-.419;3.8924,3.0659,-.6948;4.8017,3.0405,-.3728;3.4345,-.421,1.5457;2.5694,-.5616,1.9506;-3.596,-2.8139,-.8511;-2.6841,-2.7792,-1.167;-1.9514,1.3951,.803; 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 637.2502841698 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 2.013e-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 0.015 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:-.6088,.046,.0459;-.716,-1.0316,-.8242;-.1046,-.3769,1.2771;.3041,.9994,-.5046;-1.9235,.6717,.1658;-3.1148,-.0295,.1628;1.9418,.8353,-.6391;3.7637,-1.3086,1.3589;3.9663,3.3382,-1.6175;-3.5847,-3.4687,-.1417;2.9257,.7481,-.6258;3.3344,1.7017,-.6432;-4.0415,-.5647,.1532;-3.8779,-1.5043,-.2686;3.1684,.2726,.2612;-4.6607,-.087,-.419;3.8924,3.0659,-.6948;4.8017,3.0405,-.3728;3.4345,-.421,1.5457;2.5694,-.5616,1.9506;-3.596,-2.8139,-.8511;-2.6841,-2.7792,-1.167;-1.9514,1.3951,.803; 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 1657 GEPOL Volume 1059.2621 GEPOL Surface-area 810.6479 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16124811 637.25028417 -1419.41153228 -2341.17466385 921.76313157 -0.14397078 -1559.39904621 777.23779810 2.00633455 46.000027451607 46.000027451607 92.000054903214 -49.264467592702 -4.186825816263 -53.451293408965 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 -681.9747 -681.6028 -681.5505 -532.0295 -532.0015 -531.2454 -531.1996 -531.1866 -530.6286 -192.1673 -35.7004 -34.4863 -34.2881 -32.4363 -32.4144 -31.1663 -31.1214 -30.9708 -30.3613 -18.0296 -17.6927 -17.6131 -17.5676 -17.2479 -16.7307 -16.6864 -16.6792 -16.0801 -15.3411 -15.1432 -13.9772 -13.7977 -13.1845 -13.0500 -12.9710 -12.8568 -12.6036 -12.3929 -12.2454 -12.0114 -11.5946 -11.3669 -11.1884 -11.0557 -10.8994 -10.4995 3.0984 3.2490 3.8011 4.2323 4.7924 5.4968 5.7431 5.8118 5.9815 7.5289 7.6515 7.8780 8.1976 9.2409 9.7434 9.9661 10.2353 12.1686 12.7168 13.4572 14.7870 20.5619 21.5593 22.2006 22.3984 22.7081 22.8568 23.7518 24.2164 24.3026 24.7003 25.0708 25.4951 25.9005 26.0729 26.2485 26.5057 27.4252 27.5374 28.2322 28.5598 29.4557 30.0716 30.4419 30.7572 31.1102 31.5008 31.5716 31.9110 32.0445 32.3433 32.6120 32.6363 33.0366 33.6300 33.9795 34.4695 34.9564 35.1105 35.4126 35.9041 36.1820 37.0795 37.4017 37.6033 38.3347 39.3732 41.3392 42.7561 44.8362 45.7252 46.1265 46.3493 46.3537 46.5918 46.6261 47.0949 47.3453 47.4092 47.6295 47.6572 47.6850 47.8405 48.3454 48.4872 48.5596 48.7659 48.9387 49.0341 49.3842 50.0698 50.2606 51.3524 51.6436 52.1970 52.8271 53.4669 55.9431 61.9926 64.6237 64.6476 64.9768 65.4858 66.5412 66.7178 68.4898 70.2619 71.9154 71.9492 72.0013 72.8032 73.4371 76.6477 78.0873 78.3893 80.4472 82.5457 86.9371 88.7847 88.8339 270.4657 687.4938 688.0027 691.0238 693.9134 697.0738 697.4687 889.9062 890.5257 898.2008 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 0.717234 -0.397005 -0.401828 -0.423179 -0.772778 0.544850 0.522829 0.491110 0.491767 0.492928 -0.885882 0.521186 -0.859694 0.521656 0.519635 0.516480 -0.853635 0.491660 -0.854684 0.487617 -0.853392 0.488515 0.494610 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 4.2828 9.3970 9.4018 9.4232 8.7728 0.4551 0.4772 0.5089 0.5082 0.5071 8.8859 0.4788 8.8597 0.4783 0.4804 0.4835 8.8536 0.5083 8.8547 0.5124 8.8534 0.5115 0.5054 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 0.7172 -0.3970 -0.4018 -0.4232 -0.7728 0.5449 0.5228 0.4911 0.4918 0.4929 -0.8859 0.5212 -0.8597 0.5217 0.5196 0.5165 -0.8536 0.4917 -0.8547 0.4876 -0.8534 0.4885 0.4946 3.6319 1.0005 1.0010 0.9842 1.8726 0.7161 0.7502 0.7441 0.7434 0.7423 1.7139 0.7530 1.7466 0.7489 0.7538 0.7229 1.7345 0.7435 1.7322 0.7522 1.7353 0.7526 0.7374 3.6319 1.0005 1.0010 0.9842 1.8726 0.7161 0.7502 0.7441 0.7434 0.7423 1.7139 0.7530 1.7466 0.7489 0.7538 0.7229 1.7345 0.7435 1.7322 0.7522 1.7353 0.7526 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9528 0.9558 0.8087 0.8609 0.1359 0.2449 0.7271 0.4646 0.6087 0.7446 0.7437 0.7429 0.5211 0.5258 0.2313 0.5143 0.7207 0.2338 0.2285 0.7438 0.7400 0.7377 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 -0.007123145 -782.100375152467 4.47447 -3.34419 1.13029 0.92159 -0.78552 0.13607 -0.37513 0.25745 -0.11767 1.14451 2.90912 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:-.6101,.0474,.0438;-.7167,-1.0259,-.8314;-.105,-.3803,1.2728;.3024,1.0037,-.5031;-1.9247,.6721,.1666;-3.1162,-.0289,.1653;1.9387,.8385,-.6351;3.7607,-1.3084,1.3569;3.9686,3.3336,-1.6192;-3.5832,-3.4709,-.1442;2.9222,.7487,-.6244;3.3346,1.7007,-.6445;-4.0422,-.5639,.1535;-3.8757,-1.505,-.2622;3.1658,.2741,.263;-4.6578,-.0894,-.4251;3.8946,3.0636,-.6958;4.804,3.0369,-.3743;3.4335,-.4204,1.5453;2.5693,-.56,1.9525;-3.592,-2.8127,-.8505;-2.6793,-2.7776,-1.1638;-1.9531,1.3917,.8084; 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 637.3845317810 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 2.011e-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 0.013 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;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:-.6101,.0474,.0438;-.7167,-1.0259,-.8314;-.105,-.3803,1.2728;.3024,1.0037,-.5031;-1.9247,.6721,.1666;-3.1162,-.0289,.1653;1.9387,.8385,-.6351;3.7607,-1.3084,1.3569;3.9686,3.3336,-1.6192;-3.5832,-3.4709,-.1442;2.9222,.7487,-.6244;3.3346,1.7007,-.6445;-4.0422,-.5639,.1535;-3.8757,-1.505,-.2622;3.1658,.2741,.263;-4.6578,-.0894,-.4251;3.8946,3.0636,-.6958;4.804,3.0369,-.3743;3.4335,-.4204,1.5453;2.5693,-.56,1.9525;-3.592,-2.8127,-.8505;-2.6793,-2.7776,-1.1638;-1.9531,1.3917,.8084; 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 1656 GEPOL Volume 1059.1661 GEPOL Surface-area 810.5890 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16129776 637.38453178 -1419.54582954 -2341.43872322 921.89289368 -0.14401672 -1559.40332526 777.24202750 2.00632914 46.000027455206 46.000027455206 92.000054910411 -49.264835682582 -4.186891959368 -53.451727641950 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 -681.9724 -681.6050 -681.5538 -532.0458 -531.9937 -531.2415 -531.1999 -531.1903 -530.6242 -192.1664 -35.7017 -34.4857 -34.2917 -32.4353 -32.4248 -31.1684 -31.1214 -30.9715 -30.3606 -18.0332 -17.6905 -17.6193 -17.5721 -17.2470 -16.7302 -16.6864 -16.6807 -16.0819 -15.3418 -15.1446 -13.9799 -13.8015 -13.1857 -13.0511 -12.9714 -12.8575 -12.6072 -12.3912 -12.2457 -12.0123 -11.5959 -11.3674 -11.1888 -11.0557 -10.9002 -10.4995 3.0992 3.2497 3.8015 4.2334 4.7915 5.5011 5.7441 5.8131 5.9811 7.5287 7.6534 7.8814 8.2007 9.2416 9.7511 9.9757 10.2314 12.1701 12.7243 13.4609 14.7909 20.5582 21.5517 22.1978 22.3857 22.7113 22.8545 23.7632 24.2072 24.2998 24.7083 25.0730 25.4997 25.9009 26.0731 26.2458 26.5173 27.4257 27.5463 28.2330 28.5624 29.4502 30.0768 30.4464 30.7541 31.1130 31.4990 31.5669 31.9146 32.0486 32.3411 32.6118 32.6436 33.0400 33.6333 33.9718 34.4695 34.9576 35.1185 35.4041 35.9018 36.1833 37.0761 37.4073 37.6119 38.3477 39.3767 41.3238 42.7645 44.8351 45.7272 46.1219 46.3480 46.3541 46.5917 46.6218 47.1002 47.3429 47.4086 47.6260 47.6574 47.6838 47.8386 48.3491 48.4962 48.5612 48.7699 48.9415 49.0442 49.3824 50.0663 50.2617 51.3594 51.6473 52.2017 52.8299 53.4719 55.9457 62.0053 64.6226 64.6611 64.9773 65.4774 66.5489 66.7281 68.4620 70.2691 71.9170 71.9538 72.0101 72.8318 73.4439 76.6573 78.1302 78.4097 80.4650 82.5551 86.9387 88.7897 88.8416 270.4728 687.5019 688.0048 691.0316 693.9228 697.0806 697.4727 889.9108 890.5282 898.2036 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 0.716942 -0.396890 -0.401669 -0.423328 -0.772562 0.544795 0.522814 0.491162 0.491786 0.492866 -0.886106 0.521107 -0.859487 0.521640 0.519624 0.516609 -0.853586 0.491667 -0.854617 0.487666 -0.853491 0.488441 0.494617 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 4.2831 9.3969 9.4017 9.4233 8.7726 0.4552 0.4772 0.5088 0.5082 0.5071 8.8861 0.4789 8.8595 0.4784 0.4804 0.4834 8.8536 0.5083 8.8546 0.5123 8.8535 0.5116 0.5054 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 0.7169 -0.3969 -0.4017 -0.4233 -0.7726 0.5448 0.5228 0.4912 0.4918 0.4929 -0.8861 0.5211 -0.8595 0.5216 0.5196 0.5166 -0.8536 0.4917 -0.8546 0.4877 -0.8535 0.4884 0.4946 3.6323 1.0007 1.0013 0.9839 1.8729 0.7162 0.7502 0.7440 0.7434 0.7424 1.7135 0.7531 1.7469 0.7490 0.7537 0.7228 1.7346 0.7435 1.7323 0.7522 1.7351 0.7527 0.7374 3.6322 1.0007 1.0013 0.9839 1.8729 0.7162 0.7502 0.7440 0.7434 0.7424 1.7135 0.7531 1.7469 0.7490 0.7537 0.7228 1.7346 0.7435 1.7323 0.7522 1.7351 0.7527 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9529 0.9561 0.8083 0.8613 0.1361 0.2449 0.7271 0.4648 0.6084 0.7445 0.7437 0.7430 0.5211 0.5256 0.2314 0.5146 0.7206 0.2336 0.2287 0.7438 0.7400 0.7377 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 -0.007126297 -782.100402526508 4.48545 -3.35224 1.13321 0.89833 -0.77678 0.12155 -0.34600 0.24354 -0.10246 1.14430 2.90859 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:-.6128,.0508,.0396;-.7204,-1.0192,-.8391;-.1047,-.3793,1.2659;.2985,1.0091,-.5074;-1.9271,.6737,.1669;-3.1178,-.0293,.17;1.9321,.8407,-.6303;3.7584,-1.3068,1.3548;3.9747,3.3252,-1.621;-3.5728,-3.47,-.1399;2.9157,.7517,-.6218;3.3286,1.7035,-.6384;-4.041,-.567,.1555;-3.8702,-1.5017,-.2698;3.1606,.2734,.2641;-4.6578,-.0902,-.4199;3.9008,3.0599,-.6961;4.8107,3.0286,-.3767;3.43,-.4193,1.5443;2.5664,-.5606,1.9522;-3.5845,-2.8153,-.849;-2.6726,-2.779,-1.1635;-1.9563,1.3887,.8144; 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 637.6322907250 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 2.008e-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 0.016 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:-.6128,.0508,.0396;-.7204,-1.0192,-.8391;-.1047,-.3793,1.2659;.2985,1.0091,-.5074;-1.9271,.6737,.1669;-3.1178,-.0293,.17;1.9321,.8407,-.6303;3.7584,-1.3068,1.3548;3.9747,3.3252,-1.621;-3.5728,-3.47,-.1399;2.9157,.7517,-.6218;3.3286,1.7035,-.6384;-4.041,-.567,.1555;-3.8702,-1.5017,-.2698;3.1606,.2734,.2641;-4.6578,-.0902,-.4199;3.9008,3.0599,-.6961;4.8107,3.0286,-.3767;3.43,-.4193,1.5443;2.5664,-.5606,1.9522;-3.5845,-2.8153,-.849;-2.6726,-2.779,-1.1635;-1.9563,1.3887,.8144; 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 1656 GEPOL Volume 1058.7630 GEPOL Surface-area 810.2038 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16136773 637.63229073 -1419.79365845 -2341.92209757 922.12843912 -0.14401550 -1559.40947928 777.24811155 2.00632135 46.000025217997 46.000025217997 92.000050435995 -49.265658127573 -4.187016543283 -53.452674670857 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 -681.9723 -681.6037 -681.5575 -532.0443 -531.9828 -531.2361 -531.2006 -531.1934 -530.6280 -192.1642 -35.7038 -34.4849 -34.2975 -32.4441 -32.4234 -31.1713 -31.1198 -30.9718 -30.3629 -18.0362 -17.6859 -17.6258 -17.5738 -17.2466 -16.7281 -16.6858 -16.6834 -16.0850 -15.3433 -15.1465 -13.9812 -13.7999 -13.1863 -13.0522 -12.9721 -12.8602 -12.6166 -12.3880 -12.2473 -12.0129 -11.5980 -11.3685 -11.1890 -11.0537 -10.8998 -10.5024 3.1016 3.2525 3.8023 4.2331 4.7897 5.5070 5.7466 5.8189 5.9802 7.5265 7.6563 7.8846 8.2081 9.2487 9.7666 9.9972 10.2274 12.1742 12.7314 13.4688 14.7991 20.5562 21.5595 22.1995 22.3724 22.7025 22.8542 23.7808 24.2071 24.2996 24.7041 25.0858 25.4989 25.9045 26.0760 26.2445 26.5240 27.4284 27.5312 28.2281 28.5630 29.4469 30.0856 30.4541 30.7617 31.1157 31.5060 31.5644 31.9115 32.0434 32.3404 32.6056 32.6552 33.0390 33.6359 33.9740 34.4764 34.9627 35.1338 35.4117 35.9071 36.1863 37.0782 37.4093 37.5999 38.3649 39.3994 41.3030 42.7865 44.8345 45.7233 46.1177 46.3482 46.3577 46.5890 46.6270 47.0986 47.3452 47.4094 47.6333 47.6588 47.6851 47.8369 48.3554 48.5138 48.5550 48.7754 48.9425 49.0358 49.3884 50.0785 50.2688 51.3772 51.6469 52.2174 52.8273 53.4820 55.9462 62.0275 64.6205 64.6663 64.9739 65.4658 66.5673 66.7373 68.4832 70.2858 71.9150 71.9570 72.0195 72.9042 73.4604 76.6351 78.1887 78.4603 80.4900 82.5727 86.9439 88.7943 88.8543 270.4832 687.5170 688.0049 691.0444 693.9348 697.1043 697.4997 889.9141 890.5334 898.2110 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 0.716398 -0.396612 -0.401207 -0.423885 -0.772059 0.544719 0.522910 0.491286 0.491822 0.492721 -0.886902 0.521065 -0.858775 0.521609 0.519567 0.516753 -0.853610 0.491718 -0.854489 0.487799 -0.853707 0.488269 0.494610 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 4.2836 9.3966 9.4012 9.4239 8.7721 0.4553 0.4771 0.5087 0.5082 0.5073 8.8869 0.4789 8.8588 0.4784 0.4804 0.4832 8.8536 0.5083 8.8545 0.5122 8.8537 0.5117 0.5054 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 0.7164 -0.3966 -0.4012 -0.4239 -0.7721 0.5447 0.5229 0.4913 0.4918 0.4927 -0.8869 0.5211 -0.8588 0.5216 0.5196 0.5168 -0.8536 0.4917 -0.8545 0.4878 -0.8537 0.4883 0.4946 3.6329 1.0010 1.0020 0.9831 1.8736 0.7165 0.7502 0.7439 0.7434 0.7425 1.7123 0.7530 1.7479 0.7492 0.7536 0.7227 1.7345 0.7435 1.7326 0.7520 1.7346 0.7529 0.7373 3.6329 1.0010 1.0020 0.9831 1.8736 0.7165 0.7502 0.7439 0.7434 0.7425 1.7123 0.7530 1.7479 0.7492 0.7536 0.7227 1.7345 0.7435 1.7326 0.7520 1.7346 0.7529 0.7373 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9532 0.9567 0.8068 0.8622 0.1369 0.2449 0.7271 0.4652 0.6076 0.7444 0.7436 0.7431 0.5210 0.5250 0.2314 0.5155 0.7205 0.2330 0.2291 0.7438 0.7399 0.7377 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 -0.007132101 -782.100420985236 4.50758 -3.37470 1.13288 0.86069 -0.75161 0.10908 -0.29304 0.21745 -0.07559 1.14063 2.89925 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:-.6128,.0508,.0396;-.7204,-1.0192,-.8391;-.1047,-.3793,1.2659;.2985,1.0091,-.5074;-1.9271,.6737,.1669;-3.1178,-.0293,.17;1.9321,.8407,-.6303;3.7584,-1.3068,1.3548;3.9747,3.3252,-1.621;-3.5728,-3.47,-.1399;2.9157,.7517,-.6218;3.3286,1.7035,-.6384;-4.041,-.567,.1555;-3.8702,-1.5017,-.2698;3.1606,.2734,.2641;-4.6578,-.0902,-.4199;3.9008,3.0599,-.6961;4.8107,3.0286,-.3767;3.43,-.4193,1.5443;2.5664,-.5606,1.9522;-3.5845,-2.8153,-.849;-2.6726,-2.779,-1.1635;-1.9563,1.3887,.8144; 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 637.6322907250 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 2.008e-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 0.009 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:-.6128,.0508,.0396;-.7204,-1.0192,-.8391;-.1047,-.3793,1.2659;.2985,1.0091,-.5074;-1.9271,.6737,.1669;-3.1178,-.0293,.17;1.9321,.8407,-.6303;3.7584,-1.3068,1.3548;3.9747,3.3252,-1.621;-3.5728,-3.47,-.1399;2.9157,.7517,-.6218;3.3286,1.7035,-.6384;-4.041,-.567,.1555;-3.8702,-1.5017,-.2698;3.1606,.2734,.2641;-4.6578,-.0902,-.4199;3.9008,3.0599,-.6961;4.8107,3.0286,-.3767;3.43,-.4193,1.5443;2.5664,-.5606,1.9522;-3.5845,-2.8153,-.849;-2.6726,-2.779,-1.1635;-1.9563,1.3887,.8144; 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 1656 GEPOL Volume 1058.7630 GEPOL Surface-area 810.2038 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16136179 637.63229073 -1419.79365251 -2341.92144803 922.12779552 -0.14401520 -1559.40901820 777.24765641 2.00632193 46.000025218191 46.000025218191 92.000050436382 -49.265645816472 -4.187015865349 -53.452661681820 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 -681.9727 -681.6037 -681.5565 -532.0414 -531.9838 -531.2343 -531.1990 -531.1930 -530.6286 -192.1633 -35.7037 -34.4849 -34.2972 -32.4430 -32.4228 -31.1710 -31.1185 -30.9716 -30.3632 -18.0358 -17.6854 -17.6250 -17.5732 -17.2465 -16.7269 -16.6855 -16.6835 -16.0850 -15.3431 -15.1464 -13.9809 -13.7994 -13.1859 -13.0516 -12.9719 -12.8600 -12.6159 -12.3874 -12.2472 -12.0129 -11.5979 -11.3685 -11.1887 -11.0529 -10.8996 -10.5026 3.1019 3.2528 3.8024 4.2334 4.7898 5.5072 5.7468 5.8191 5.9804 7.5267 7.6563 7.8849 8.2084 9.2490 9.7670 9.9977 10.2279 12.1746 12.7315 13.4691 14.7995 20.5566 21.5600 22.1997 22.3728 22.7029 22.8546 23.7817 24.2074 24.2999 24.7044 25.0862 25.4992 25.9051 26.0762 26.2446 26.5247 27.4285 27.5316 28.2283 28.5632 29.4468 30.0857 30.4546 30.7619 31.1162 31.5064 31.5649 31.9119 32.0437 32.3406 32.6058 32.6554 33.0391 33.6360 33.9740 34.4766 34.9628 35.1339 35.4121 35.9072 36.1864 37.0783 37.4093 37.6002 38.3651 39.3995 41.3029 42.7869 44.8346 45.7236 46.1180 46.3486 46.3584 46.5892 46.6275 47.0995 47.3455 47.4095 47.6336 47.6597 47.6857 47.8373 48.3557 48.5141 48.5554 48.7753 48.9426 49.0365 49.3888 50.0790 50.2691 51.3773 51.6472 52.2177 52.8277 53.4824 55.9462 62.0278 64.6207 64.6673 64.9741 65.4660 66.5675 66.7374 68.4836 70.2860 71.9154 71.9572 72.0203 72.9048 73.4604 76.6357 78.1894 78.4611 80.4906 82.5728 86.9441 88.7946 88.8545 270.4839 687.5176 688.0066 691.0453 693.9350 697.1047 697.5005 889.9141 890.5336 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 0.716440 -0.396617 -0.401200 -0.423908 -0.772081 0.544748 0.522929 0.491290 0.491802 0.492696 -0.886980 0.521086 -0.858717 0.521591 0.519576 0.516745 -0.853586 0.491707 -0.854483 0.487803 -0.853688 0.488249 0.494598 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 4.2836 9.3966 9.4012 9.4239 8.7721 0.4553 0.4771 0.5087 0.5082 0.5073 8.8870 0.4789 8.8587 0.4784 0.4804 0.4833 8.8536 0.5083 8.8545 0.5122 8.8537 0.5118 0.5054 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 0.7164 -0.3966 -0.4012 -0.4239 -0.7721 0.5447 0.5229 0.4913 0.4918 0.4927 -0.8870 0.5211 -0.8587 0.5216 0.5196 0.5167 -0.8536 0.4917 -0.8545 0.4878 -0.8537 0.4882 0.4946 3.6328 1.0010 1.0020 0.9831 1.8736 0.7165 0.7502 0.7439 0.7434 0.7426 1.7122 0.7530 1.7480 0.7492 0.7536 0.7227 1.7345 0.7435 1.7326 0.7520 1.7346 0.7529 0.7374 3.6328 1.0010 1.0020 0.9831 1.8736 0.7165 0.7502 0.7439 0.7434 0.7426 1.7122 0.7530 1.7480 0.7492 0.7536 0.7227 1.7345 0.7435 1.7326 0.7520 1.7346 0.7529 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9532 0.9567 0.8067 0.8622 0.1369 0.2449 0.7271 0.4652 0.6075 0.7444 0.7436 0.7432 0.5210 0.5250 0.2314 0.5156 0.7205 0.2329 0.2292 0.7438 0.7399 0.7378 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 -0.007132101 -782.100415045349 4.50758 -3.37491 1.13267 0.86069 -0.75151 0.10918 -0.29304 0.21750 -0.07554 1.14042 2.89873