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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8946,-.4158,.445;-3.1485,-.6115,-.1533;-2.092,-.0291,1.7828;-1.1807,-1.6304,.431;-1.1092,.5733,-.2907;-1.636,1.3385,-.5472;-.043,-1.2418,-2.6163;2.5184,2.0781,-.0056;.9152,-1.5375,1.061;2.7326,-.68,-1.347;2.4556,-.916,-.442;.9852,1.5471,1.1954;.2169,1.273,.6507;1.8875,-.5384,-1.8181;.6034,1.8926,2.0106;3.2252,2.0086,-.6594;3.1415,1.0866,-.9648;.2357,-.3186,-2.5744;-.2481,.0303,-1.8003;1.7646,-1.1421,1.2874;1.5554,-.1933,1.3807; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.9370684696 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 2.125e-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 0.016 sec Total time needed 0.034 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8946,-.4158,.445;-3.1485,-.6115,-.1533;-2.092,-.0291,1.7828;-1.1807,-1.6304,.431;-1.1092,.5733,-.2907;-1.636,1.3385,-.5472;-.043,-1.2418,-2.6163;2.5184,2.0781,-.0056;.9152,-1.5375,1.061;2.7326,-.68,-1.347;2.4556,-.916,-.442;.9852,1.5471,1.1954;.2169,1.273,.6507;1.8875,-.5384,-1.8181;.6034,1.8926,2.0106;3.2252,2.0086,-.6594;3.1415,1.0866,-.9648;.2357,-.3186,-2.5744;-.2481,.0303,-1.8003;1.7646,-1.1421,1.2874;1.5554,-.1933,1.3807; 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 1514 GEPOL Volume 1046.2314 GEPOL Surface-area 773.7183 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27162557 648.93706847 -1430.20869404 -2390.70476558 960.49607154 -0.12156806 -1557.81016304 776.53853747 2.00609511 46.000043470892 46.000043470892 92.000086941784 -49.194368580234 -4.180549522268 -53.374918102502 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3095 -681.1429 -681.0910 -530.2279 -530.0738 -530.0523 -529.9596 -529.6043 -529.2758 -191.6112 -35.1612 -33.9052 -33.7830 -30.3143 -30.0638 -29.9077 -29.6099 -29.5045 -29.1673 -16.9589 -16.0866 -15.7844 -15.7316 -15.4938 -15.4146 -15.1784 -14.7699 -14.6834 -13.0689 -12.8579 -12.4912 -12.4130 -12.3207 -12.2416 -12.0880 -11.6837 -11.5986 -11.4562 -11.1073 -10.7414 -10.0766 -9.9246 -9.8421 -9.7730 -9.5459 -9.4169 3.0625 4.3431 4.8053 5.2331 5.8689 6.9968 7.3021 7.7654 7.8590 8.1090 8.6553 9.0089 9.1764 9.5127 11.0988 12.6531 13.3986 13.8405 15.3410 22.8096 23.2661 23.7903 23.9340 24.3313 24.7007 25.7763 26.2805 26.4683 26.6205 26.9078 27.3703 27.4964 27.5497 28.3778 28.6810 29.2893 29.6593 29.8642 30.4703 31.0131 31.0567 31.1632 31.6181 31.8399 32.3072 32.8016 32.8937 33.1052 33.4172 33.7355 33.8558 34.1705 34.7067 35.4152 35.5422 35.8936 36.7722 37.3936 37.7734 37.8443 38.3367 38.9493 39.6230 41.2485 42.6265 45.4285 46.3969 46.5634 47.2993 47.9526 48.1441 48.4560 48.6187 48.7379 48.7640 48.8515 48.9092 48.9821 49.1772 49.3942 49.5158 49.5635 49.7212 49.9923 50.2872 50.4629 50.8721 51.5538 51.9269 52.2750 53.4367 54.4160 54.8549 55.3060 56.0797 57.2834 62.7411 66.0009 66.5733 67.7326 68.1179 68.4852 68.6140 69.3070 70.4858 71.5285 73.1260 73.8747 74.4950 74.6352 74.7163 74.8975 84.4179 87.3858 88.9946 89.2408 270.7140 688.4453 690.4805 693.1832 694.2679 695.2605 695.9026 890.5543 890.9592 898.9157 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.686565 -0.415996 -0.419709 -0.420610 -0.770629 0.477536 0.457492 0.432961 0.453621 -0.949727 0.438082 -0.900372 0.480030 0.442728 0.465055 -0.975822 0.430802 -0.912800 0.470786 -0.921507 0.451514 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3134 9.4160 9.4197 9.4206 8.7706 0.5225 0.5425 0.5670 0.5464 8.9497 0.5619 8.9004 0.5200 0.5573 0.5349 8.9758 0.5692 8.9128 0.5292 8.9215 0.5485 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6866 -0.4160 -0.4197 -0.4206 -0.7706 0.4775 0.4575 0.4330 0.4536 -0.9497 0.4381 -0.9004 0.4800 0.4427 0.4651 -0.9758 0.4308 -0.9128 0.4708 -0.9215 0.4515 3.6890 0.9792 0.9744 0.9758 1.8848 0.7521 0.7752 0.8282 0.7989 1.5778 0.8346 1.6772 0.7894 0.8308 0.7693 1.4893 0.8440 1.6279 0.7997 1.6132 0.8205 3.6890 0.9792 0.9744 0.9758 1.8848 0.7521 0.7752 0.8282 0.7989 1.5778 0.8346 1.6772 0.7894 0.8308 0.7693 1.4893 0.8440 1.6279 0.7997 1.6132 0.8205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.9405 0.8889 0.8434 0.7437 0.1318 0.1195 0.7755 0.7493 0.7475 0.6995 0.6911 0.1406 0.1348 0.6499 0.7665 0.1318 0.1397 0.7087 0.6753 0.6885 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 16 10 19 11 12 11 14 11 20 13 17 15 16 17 18 19 20 -0.008013551 -781.207310607658 18.38471 -20.48434 -2.09963 6.01012 -5.47952 0.53060 -5.28413 5.82978 0.54565 2.23332 5.67664 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8932,-.4159,.4449;-3.1454,-.6156,-.1535;-2.0923,-.0309,1.7822;-1.1757,-1.6283,.4305;-1.1101,.5743,-.2897;-1.6384,1.3388,-.544;-.0422,-1.2364,-2.6274;2.5236,2.0763,-.0017;.9141,-1.5323,1.0563;2.7328,-.6813,-1.3467;2.4549,-.9174,-.4423;.9838,1.5498,1.1986;.2171,1.2772,.6512;1.8889,-.5463,-1.8203;.6012,1.8944,2.0117;3.223,2.0065,-.6636;3.1419,1.0826,-.9637;.2385,-.3172,-2.5682;-.2544,.0244,-1.7973;1.7632,-1.1392,1.2863;1.554,-.1903,1.3819; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.2583502828 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 2.115e-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 0.019 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8932,-.4159,.4449;-3.1454,-.6156,-.1535;-2.0923,-.0309,1.7822;-1.1757,-1.6283,.4305;-1.1101,.5743,-.2897;-1.6384,1.3388,-.544;-.0422,-1.2364,-2.6274;2.5236,2.0763,-.0017;.9141,-1.5323,1.0563;2.7328,-.6813,-1.3467;2.4549,-.9174,-.4423;.9838,1.5498,1.1986;.2171,1.2772,.6512;1.8889,-.5463,-1.8203;.6012,1.8944,2.0117;3.223,2.0065,-.6636;3.1419,1.0826,-.9637;.2385,-.3172,-2.5682;-.2544,.0244,-1.7973;1.7632,-1.1392,1.2863;1.554,-.1903,1.3819; 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 1517 GEPOL Volume 1045.8587 GEPOL Surface-area 773.1799 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27173831 649.25835028 -1430.53008859 -2391.36639068 960.83630208 -0.12154374 -1557.83100607 776.55926776 2.00606840 46.000045003547 46.000045003547 92.000090007094 -49.196998021020 -4.180847850453 -53.377845871472 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3082 -681.1436 -681.0909 -530.2325 -530.0728 -530.0429 -529.9568 -529.5963 -529.2737 -191.6042 -35.1674 -33.9073 -33.7872 -30.3248 -30.0791 -29.9112 -29.6163 -29.5091 -29.1661 -16.9626 -16.1009 -15.8076 -15.7328 -15.4980 -15.4220 -15.1828 -14.7747 -14.6874 -13.0710 -12.8620 -12.4925 -12.4186 -12.3226 -12.2418 -12.0828 -11.6809 -11.5982 -11.4555 -11.1070 -10.7456 -10.0820 -9.9237 -9.8409 -9.7764 -9.5455 -9.4143 3.0722 4.3557 4.8094 5.2445 5.8832 6.9996 7.3066 7.7691 7.8698 8.1207 8.6637 9.0103 9.1859 9.5321 11.1230 12.6644 13.4128 13.8537 15.3614 22.8070 23.2684 23.7949 23.9460 24.3336 24.6991 25.7738 26.2787 26.4730 26.6283 26.9195 27.3814 27.4951 27.5413 28.3652 28.6842 29.2887 29.6735 29.8556 30.4574 31.0286 31.0667 31.1576 31.6186 31.8408 32.3101 32.8056 32.8991 33.1063 33.4165 33.7425 33.8751 34.1802 34.7103 35.4193 35.5444 35.8918 36.7790 37.3972 37.7815 37.8458 38.3411 38.9349 39.6354 41.2352 42.6528 45.4416 46.4219 46.5851 47.3088 47.9604 48.1448 48.4584 48.6120 48.7445 48.7573 48.8412 48.8958 48.9855 49.1711 49.4214 49.5117 49.5608 49.7223 50.0084 50.2931 50.4661 50.8940 51.5665 51.9293 52.2801 53.4455 54.4363 54.8549 55.3020 56.1088 57.2841 62.7850 66.0383 66.5898 67.7719 68.1836 68.5206 68.6274 69.3345 70.5346 71.5655 73.1544 73.8822 74.4958 74.6394 74.7540 75.0005 84.4447 87.4115 89.0240 89.2636 270.7471 688.4618 690.5054 693.1927 694.2825 695.2624 695.9268 890.5670 890.9829 898.9417 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.685106 -0.415260 -0.419180 -0.420666 -0.770245 0.477540 0.457480 0.432934 0.453612 -0.950036 0.438144 -0.900396 0.479950 0.443053 0.465072 -0.975914 0.430965 -0.913225 0.471259 -0.921700 0.451504 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3149 9.4153 9.4192 9.4207 8.7702 0.5225 0.5425 0.5671 0.5464 8.9500 0.5619 8.9004 0.5201 0.5569 0.5349 8.9759 0.5690 8.9132 0.5287 8.9217 0.5485 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6851 -0.4153 -0.4192 -0.4207 -0.7702 0.4775 0.4575 0.4329 0.4536 -0.9500 0.4381 -0.9004 0.4799 0.4431 0.4651 -0.9759 0.4310 -0.9132 0.4713 -0.9217 0.4515 3.6908 0.9801 0.9750 0.9756 1.8852 0.7521 0.7751 0.8281 0.7991 1.5776 0.8346 1.6769 0.7895 0.8306 0.7692 1.4891 0.8440 1.6274 0.7994 1.6132 0.8204 3.6908 0.9801 0.9750 0.9756 1.8852 0.7521 0.7751 0.8281 0.7991 1.5776 0.8346 1.6769 0.7895 0.8306 0.7692 1.4891 0.8440 1.6274 0.7994 1.6132 0.8204 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9471 0.9413 0.8881 0.8439 0.7438 0.1315 0.1198 0.7755 0.7496 0.7470 0.6993 0.6908 0.1409 0.1349 0.6504 0.7665 0.1316 0.1399 0.7082 0.6747 0.6886 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 16 10 19 11 12 11 14 11 20 13 17 15 16 17 18 19 20 -0.008015758 -781.207337035620 18.36649 -20.47216 -2.10567 6.01284 -5.48640 0.52644 -5.28898 5.82402 0.53504 2.23545 5.68207 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8911,-.4172,.4441;-3.1417,-.6214,-.1539;-2.0916,-.0335,1.7809;-1.1695,-1.6273,.4294;-1.1112,.5744,-.2901;-1.6413,1.3387,-.541;-.0426,-1.2332,-2.6334;2.5234,2.075,-.0049;.912,-1.5254,1.0525;2.7317,-.6865,-1.3488;2.4554,-.9182,-.443;.9811,1.5543,1.202;.2151,1.2814,.6544;1.8876,-.5459,-1.8197;.5992,1.8976,2.0146;3.2323,1.9966,-.6553;3.1366,1.0785,-.9695;.238,-.3164,-2.566;-.2526,.0221,-1.7926;1.7616,-1.1345,1.2843;1.5527,-.1855,1.3811; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.5076800708 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 2.106e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.024 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8911,-.4172,.4441;-3.1417,-.6214,-.1539;-2.0916,-.0335,1.7809;-1.1695,-1.6273,.4294;-1.1112,.5744,-.2901;-1.6413,1.3387,-.541;-.0426,-1.2332,-2.6334;2.5234,2.075,-.0049;.912,-1.5254,1.0525;2.7317,-.6865,-1.3488;2.4554,-.9182,-.443;.9811,1.5543,1.202;.2151,1.2814,.6544;1.8876,-.5459,-1.8197;.5992,1.8976,2.0146;3.2323,1.9966,-.6553;3.1366,1.0785,-.9695;.238,-.3164,-2.566;-.2526,.0221,-1.7926;1.7616,-1.1345,1.2843;1.5527,-.1855,1.3811; 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 1518 GEPOL Volume 1045.5387 GEPOL Surface-area 772.7821 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27183316 649.50768007 -1430.77951323 -2391.85508904 961.07557580 -0.12158431 -1557.84144498 776.56961182 2.00605512 46.000048165394 46.000048165394 92.000096330789 -49.198456122921 -4.181030699256 -53.379486822177 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3062 -681.1443 -681.0909 -530.2287 -530.0707 -530.0330 -529.9554 -529.5927 -529.2766 -191.5956 -35.1724 -33.9088 -33.7912 -30.3298 -30.0859 -29.9129 -29.6204 -29.5120 -29.1669 -16.9649 -16.1101 -15.8289 -15.7313 -15.5016 -15.4261 -15.1904 -14.7787 -14.6904 -13.0723 -12.8620 -12.4924 -12.4183 -12.3210 -12.2432 -12.0786 -11.6813 -11.5969 -11.4565 -11.1069 -10.7488 -10.0834 -9.9259 -9.8397 -9.7749 -9.5424 -9.4185 3.0768 4.3666 4.8138 5.2540 5.8876 7.0004 7.3116 7.7793 7.8743 8.1240 8.6732 9.0147 9.1841 9.5485 11.1423 12.6769 13.4244 13.8700 15.3812 22.8150 23.2778 23.8016 23.9473 24.3420 24.7032 25.7778 26.2941 26.4741 26.6351 26.9209 27.3736 27.4875 27.5440 28.3528 28.6866 29.2899 29.6625 29.8490 30.4415 31.0421 31.0780 31.1612 31.6207 31.8396 32.3152 32.8095 32.8995 33.1144 33.4118 33.7445 33.8919 34.1904 34.7137 35.4215 35.5461 35.8947 36.7845 37.4035 37.7881 37.8545 38.3338 38.9517 39.6607 41.2471 42.6929 45.4535 46.4422 46.6048 47.3119 47.9716 48.1441 48.4607 48.6133 48.7504 48.7591 48.8307 48.8981 48.9883 49.1760 49.4448 49.5078 49.5570 49.7378 50.0206 50.2909 50.4758 50.9191 51.5481 51.9498 52.2865 53.4503 54.4360 54.8407 55.3140 56.1297 57.2811 62.8266 66.0734 66.6047 67.7985 68.2225 68.5545 68.6382 69.3588 70.5547 71.5985 73.1666 73.8824 74.5601 74.6445 74.7755 74.9886 84.4719 87.4360 89.0521 89.2820 270.7796 688.4848 690.5206 693.1876 694.3000 695.2706 695.9355 890.5748 891.0071 898.9644 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683902 -0.414504 -0.418740 -0.420877 -0.769869 0.477538 0.457526 0.432918 0.453637 -0.950208 0.438155 -0.900245 0.479805 0.443216 0.465111 -0.975739 0.430992 -0.913586 0.471576 -0.921974 0.451365 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3161 9.4145 9.4187 9.4209 8.7699 0.5225 0.5425 0.5671 0.5464 8.9502 0.5618 8.9002 0.5202 0.5568 0.5349 8.9757 0.5690 8.9136 0.5284 8.9220 0.5486 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6839 -0.4145 -0.4187 -0.4209 -0.7699 0.4775 0.4575 0.4329 0.4536 -0.9502 0.4382 -0.9002 0.4798 0.4432 0.4651 -0.9757 0.4310 -0.9136 0.4716 -0.9220 0.4514 3.6923 0.9811 0.9756 0.9754 1.8855 0.7521 0.7751 0.8279 0.7994 1.5776 0.8346 1.6769 0.7896 0.8305 0.7692 1.4891 0.8440 1.6270 0.7992 1.6130 0.8205 3.6923 0.9811 0.9756 0.9754 1.8855 0.7521 0.7751 0.8279 0.7994 1.5776 0.8346 1.6769 0.7896 0.8305 0.7692 1.4891 0.8440 1.6270 0.7992 1.6130 0.8205 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9482 0.9419 0.8869 0.8445 0.7438 0.1310 0.1200 0.7754 0.7500 0.7463 0.6993 0.6905 0.1413 0.1350 0.6510 0.7665 0.1317 0.1401 0.7079 0.6740 0.6887 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 16 10 19 11 12 11 14 11 20 13 17 15 16 17 18 19 20 -0.008020982 -781.207356761116 18.33115 -20.45997 -2.12883 6.04258 -5.49106 0.55153 -5.29440 5.81079 0.51639 2.25892 5.74173 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8892,-.4187,.4434;-3.1391,-.626,-.1543;-2.0905,-.0357,1.7801;-1.1647,-1.6274,.4285;-1.1119,.5744,-.2908;-1.6432,1.3387,-.539;-.044,-1.2311,-2.6375;2.5283,2.0711,-.0019;.9099,-1.5199,1.0504;2.7306,-.69,-1.3505;2.4552,-.9197,-.4438;.9788,1.5581,1.2045;.2132,1.2844,.6573;1.886,-.5454,-1.8196;.5974,1.9007,2.0178;3.2276,1.9941,-.6626;3.1416,1.0708,-.9637;.2374,-.3149,-2.5658;-.2502,.0225,-1.7898;1.7601,-1.1307,1.2828;1.5521,-.1815,1.3797; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.6709290231 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 2.102e-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 0.019 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8892,-.4187,.4434;-3.1391,-.626,-.1543;-2.0905,-.0357,1.7801;-1.1647,-1.6274,.4285;-1.1119,.5744,-.2908;-1.6432,1.3387,-.539;-.044,-1.2311,-2.6375;2.5283,2.0711,-.0019;.9099,-1.5199,1.0504;2.7306,-.69,-1.3505;2.4552,-.9197,-.4438;.9788,1.5581,1.2045;.2132,1.2844,.6573;1.886,-.5454,-1.8196;.5974,1.9007,2.0178;3.2276,1.9941,-.6626;3.1416,1.0708,-.9637;.2374,-.3149,-2.5658;-.2502,.0225,-1.7898;1.7601,-1.1307,1.2828;1.5521,-.1815,1.3797; 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 1516 GEPOL Volume 1045.5520 GEPOL Surface-area 772.7508 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27190647 649.67092902 -1430.94283549 -2392.18546656 961.24263107 -0.12157036 -1557.84074817 776.56884171 2.00605621 46.000050324596 46.000050324596 92.000100649191 -49.198498217181 -4.181071948981 -53.379570166162 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3070 -681.1445 -681.0909 -530.2281 -530.0695 -530.0276 -529.9544 -529.5917 -529.2774 -191.5929 -35.1742 -33.9098 -33.7929 -30.3285 -30.0822 -29.9120 -29.6204 -29.5111 -29.1666 -16.9656 -16.1108 -15.8365 -15.7296 -15.5017 -15.4255 -15.1959 -14.7798 -14.6915 -13.0718 -12.8619 -12.4923 -12.4163 -12.3191 -12.2434 -12.0762 -11.6811 -11.5962 -11.4566 -11.1075 -10.7495 -10.0835 -9.9253 -9.8385 -9.7728 -9.5429 -9.4176 3.0781 4.3670 4.8147 5.2599 5.8884 7.0010 7.3126 7.7834 7.8720 8.1270 8.6812 9.0153 9.1894 9.5491 11.1494 12.6810 13.4269 13.8774 15.3874 22.8169 23.2827 23.7970 23.9584 24.3418 24.7026 25.7718 26.2853 26.4811 26.6375 26.9169 27.3855 27.4888 27.5340 28.3467 28.6886 29.2888 29.6577 29.8459 30.4281 31.0494 31.0897 31.1609 31.6208 31.8368 32.3176 32.8095 32.8984 33.1191 33.4106 33.7429 33.9006 34.1992 34.7151 35.4215 35.5459 35.9035 36.7859 37.4095 37.7888 37.8579 38.3232 38.9413 39.6774 41.2504 42.7230 45.4581 46.4477 46.6107 47.3072 47.9768 48.1444 48.4670 48.6162 48.7526 48.7665 48.8286 48.9004 48.9909 49.1708 49.4505 49.5032 49.5561 49.7470 50.0200 50.2943 50.4836 50.9331 51.5502 51.9676 52.2896 53.4422 54.4505 54.8428 55.3043 56.1367 57.2855 62.8413 66.0878 66.6065 67.8066 68.2273 68.5679 68.6373 69.3578 70.5611 71.6083 73.1670 73.8808 74.5375 74.6450 74.7943 75.0306 84.4822 87.4447 89.0612 89.2858 270.7888 688.4914 690.5261 693.1938 694.3128 695.2718 695.9404 890.5725 891.0175 898.9717 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683652 -0.414143 -0.418584 -0.421137 -0.769730 0.477549 0.457625 0.432890 0.453698 -0.950329 0.438297 -0.900157 0.479661 0.443149 0.465199 -0.975678 0.431050 -0.913785 0.471734 -0.922214 0.451254 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3163 9.4141 9.4186 9.4211 8.7697 0.5225 0.5424 0.5671 0.5463 8.9503 0.5617 8.9002 0.5203 0.5569 0.5348 8.9757 0.5690 8.9138 0.5283 8.9222 0.5487 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6837 -0.4141 -0.4186 -0.4211 -0.7697 0.4775 0.4576 0.4329 0.4537 -0.9503 0.4383 -0.9002 0.4797 0.4431 0.4652 -0.9757 0.4310 -0.9138 0.4717 -0.9222 0.4513 3.6926 0.9815 0.9758 0.9752 1.8855 0.7521 0.7751 0.8278 0.7996 1.5776 0.8345 1.6768 0.7898 0.8306 0.7691 1.4891 0.8441 1.6268 0.7991 1.6128 0.8207 3.6926 0.9815 0.9758 0.9752 1.8855 0.7521 0.7751 0.8278 0.7996 1.5776 0.8345 1.6768 0.7898 0.8306 0.7691 1.4891 0.8441 1.6268 0.7991 1.6128 0.8207 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9488 0.9422 0.8859 0.8448 0.7438 0.1306 0.1201 0.7753 0.7503 0.7457 0.6990 0.6903 0.1416 0.1351 0.6515 0.7664 0.1317 0.1403 0.7075 0.6736 0.6889 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 16 10 19 11 12 11 14 11 20 13 17 15 16 17 18 19 20 -0.008024347 -781.207374750121 18.32190 -20.43723 -2.11533 6.05864 -5.50426 0.55438 -5.27457 5.81495 0.54038 2.25255 5.72551 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8892,-.4187,.4434;-3.1391,-.626,-.1543;-2.0905,-.0357,1.7801;-1.1647,-1.6274,.4285;-1.1119,.5744,-.2908;-1.6432,1.3387,-.539;-.044,-1.2311,-2.6375;2.5283,2.0711,-.0019;.9099,-1.5199,1.0504;2.7306,-.69,-1.3505;2.4552,-.9197,-.4438;.9788,1.5581,1.2045;.2132,1.2844,.6573;1.886,-.5454,-1.8196;.5974,1.9007,2.0178;3.2276,1.9941,-.6626;3.1416,1.0708,-.9637;.2374,-.3149,-2.5658;-.2502,.0225,-1.7898;1.7601,-1.1307,1.2828;1.5521,-.1815,1.3797; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.6709290231 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 2.102e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8892,-.4187,.4434;-3.1391,-.626,-.1543;-2.0905,-.0357,1.7801;-1.1647,-1.6274,.4285;-1.1119,.5744,-.2908;-1.6432,1.3387,-.539;-.044,-1.2311,-2.6375;2.5283,2.0711,-.0019;.9099,-1.5199,1.0504;2.7306,-.69,-1.3505;2.4552,-.9197,-.4438;.9788,1.5581,1.2045;.2132,1.2844,.6573;1.886,-.5454,-1.8196;.5974,1.9007,2.0178;3.2276,1.9941,-.6626;3.1416,1.0708,-.9637;.2374,-.3149,-2.5658;-.2502,.0225,-1.7898;1.7601,-1.1307,1.2828;1.5521,-.1815,1.3797; 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 1516 GEPOL Volume 1045.5520 GEPOL Surface-area 772.7508 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27190744 649.67092902 -1430.94283647 -2392.18541354 961.24257707 -0.12157124 -1557.84070067 776.56879323 2.00605628 46.000050325233 46.000050325233 92.000100650465 -49.198499578676 -4.181072156333 -53.379571735009 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3063 -681.1441 -681.0907 -530.2286 -530.0694 -530.0292 -529.9542 -529.5928 -529.2763 -191.5923 -35.1739 -33.9095 -33.7928 -30.3284 -30.0826 -29.9119 -29.6203 -29.5112 -29.1664 -16.9654 -16.1109 -15.8370 -15.7294 -15.5017 -15.4258 -15.1956 -14.7797 -14.6912 -13.0718 -12.8618 -12.4921 -12.4164 -12.3190 -12.2432 -12.0764 -11.6810 -11.5960 -11.4564 -11.1073 -10.7495 -10.0836 -9.9254 -9.8383 -9.7729 -9.5430 -9.4174 3.0781 4.3670 4.8148 5.2599 5.8885 7.0011 7.3127 7.7836 7.8720 8.1271 8.6813 9.0153 9.1895 9.5489 11.1495 12.6812 13.4271 13.8777 15.3877 22.8170 23.2825 23.7970 23.9585 24.3419 24.7025 25.7718 26.2854 26.4811 26.6376 26.9169 27.3853 27.4889 27.5339 28.3468 28.6886 29.2890 29.6576 29.8459 30.4281 31.0493 31.0897 31.1609 31.6207 31.8369 32.3176 32.8095 32.8984 33.1192 33.4106 33.7428 33.9006 34.1992 34.7152 35.4215 35.5460 35.9034 36.7859 37.4095 37.7888 37.8579 38.3232 38.9414 39.6775 41.2503 42.7232 45.4582 46.4478 46.6108 47.3073 47.9766 48.1446 48.4669 48.6160 48.7528 48.7666 48.8283 48.9004 48.9911 49.1705 49.4506 49.5035 49.5562 49.7469 50.0201 50.2946 50.4836 50.9331 51.5501 51.9676 52.2897 53.4423 54.4505 54.8429 55.3043 56.1367 57.2856 62.8417 66.0880 66.6068 67.8067 68.2272 68.5681 68.6375 69.3578 70.5609 71.6085 73.1670 73.8810 74.5376 74.6451 74.7942 75.0304 84.4825 87.4450 89.0615 89.2860 270.7893 688.4913 690.5254 693.1943 694.3124 695.2717 695.9399 890.5730 891.0177 898.9721 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683668 -0.414140 -0.418587 -0.421144 -0.769729 0.477548 0.457661 0.432885 0.453704 -0.950359 0.438311 -0.900166 0.479656 0.443155 0.465209 -0.975666 0.431051 -0.913826 0.471743 -0.922226 0.451252 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3163 9.4141 9.4186 9.4211 8.7697 0.5225 0.5423 0.5671 0.5463 8.9504 0.5617 8.9002 0.5203 0.5568 0.5348 8.9757 0.5689 8.9138 0.5283 8.9222 0.5487 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6837 -0.4141 -0.4186 -0.4211 -0.7697 0.4775 0.4577 0.4329 0.4537 -0.9504 0.4383 -0.9002 0.4797 0.4432 0.4652 -0.9757 0.4311 -0.9138 0.4717 -0.9222 0.4513 3.6926 0.9815 0.9758 0.9752 1.8855 0.7521 0.7751 0.8278 0.7996 1.5775 0.8345 1.6767 0.7898 0.8306 0.7691 1.4891 0.8441 1.6268 0.7991 1.6128 0.8207 3.6926 0.9815 0.9758 0.9752 1.8855 0.7521 0.7751 0.8278 0.7996 1.5775 0.8345 1.6767 0.7898 0.8306 0.7691 1.4891 0.8441 1.6268 0.7991 1.6128 0.8207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9488 0.9422 0.8859 0.8448 0.7438 0.1306 0.1202 0.7753 0.7504 0.7457 0.6990 0.6903 0.1416 0.1351 0.6515 0.7664 0.1317 0.1403 0.7075 0.6736 0.6889 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 16 10 19 11 12 11 14 11 20 13 17 15 16 17 18 19 20 -0.008024347 -781.207375728015 18.32190 -20.43731 -2.11541 6.05864 -5.50434 0.55430 -5.27457 5.81494 0.54038 2.25260 5.72566