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:-1.1769,-.3664,.366;-2.4816,-.253,.9187;-.2784,.1553,1.3395;-.8904,-1.7379,.1955;-1.0616,.2763,-.9026;-1.2949,1.2107,-.864;-2.6583,.6425,2.6842;1.7365,.24,.9965;2.2515,-1.2212,-.4448;2.0102,1.9227,-1.5605;1.785,1.1945,-2.1785;1.313,-.2485,-3.1147;.3601,-.1569,-3.0164;1.1543,2.2348,-1.2494;1.5506,-.9085,-2.4282;2.5907,.2357,.547;2.4686,.8851,-.1781;-2.6245,1.116,3.5212;-1.6837,1.2109,3.6906;1.9353,-1.9439,-1.0286;1.0436,-2.1171,-.7048; 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 640.4781279991 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 2.302e-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 0.011 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;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:-1.1769,-.3664,.366;-2.4816,-.253,.9187;-.2784,.1553,1.3395;-.8904,-1.7379,.1955;-1.0616,.2763,-.9026;-1.2949,1.2107,-.864;-2.6583,.6425,2.6842;1.7365,.24,.9965;2.2515,-1.2212,-.4448;2.0102,1.9227,-1.5605;1.785,1.1945,-2.1785;1.313,-.2485,-3.1147;.3601,-.1569,-3.0164;1.1543,2.2348,-1.2494;1.5506,-.9085,-2.4282;2.5907,.2357,.547;2.4686,.8851,-.1781;-2.6245,1.116,3.5212;-1.6837,1.2109,3.6906;1.9353,-1.9439,-1.0286;1.0436,-2.1171,-.7048; 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 1043.8082 GEPOL Surface-area 780.9185 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26636122 640.47812800 -1421.74448922 -2373.83001576 952.08552654 -0.11889006 -1557.81078595 776.54442473 2.00608070 46.000126928855 46.000126928855 92.000253857709 -49.191879832161 -4.176227361631 -53.368107193792 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 -681.2811 -681.2634 -681.2605 -530.0252 -530.0049 -529.9868 -529.9286 -529.7629 -529.5214 -191.5315 -35.1589 -33.8942 -33.8322 -30.3493 -29.9331 -29.9074 -29.8047 -29.4985 -29.3554 -16.8968 -15.8851 -15.7382 -15.6944 -15.6529 -15.6214 -15.3969 -14.7488 -14.6147 -13.0166 -12.7132 -12.5843 -12.4205 -12.3357 -12.2493 -12.1907 -11.8803 -11.6045 -11.5126 -11.1756 -10.6509 -9.9555 -9.9272 -9.8968 -9.7921 -9.7303 -9.5035 2.9902 4.3357 4.5792 5.0461 5.5763 6.3847 6.7170 7.4419 8.1139 8.3380 8.8627 9.0870 9.4135 9.5632 10.3450 13.0143 13.1624 14.3718 15.4191 22.3234 23.6230 23.8997 23.9352 24.1605 24.7419 25.2315 25.5024 25.9783 26.2311 26.6414 26.7135 26.8310 27.5614 27.9291 28.4474 28.5012 28.8117 29.2770 30.2476 30.4608 30.9701 31.2997 31.4960 31.8510 32.0762 32.3154 32.9096 33.2098 33.4276 33.5439 33.9691 34.5349 34.9344 35.0468 35.0687 35.8708 36.7420 36.8225 37.5147 37.6988 39.3871 39.8253 40.7630 41.6566 43.3233 44.7463 46.4889 46.9029 47.7597 48.1062 48.1828 48.2644 48.3295 48.5065 48.6303 48.8004 48.8914 49.0079 49.0979 49.2715 49.2971 49.4091 49.5238 49.6271 49.8200 50.0013 50.2057 50.7626 51.9021 52.2389 52.9029 53.5634 54.0816 54.4302 55.0900 57.2269 64.0890 65.5833 66.4594 67.3090 67.5470 68.2468 68.5912 68.8439 70.1668 72.1936 73.5170 73.8274 74.2261 74.4671 74.6407 74.8643 84.0353 87.0877 89.2883 89.4031 270.9386 687.4744 690.6408 693.3172 693.5029 694.3987 696.2975 890.1918 890.6988 898.1394 -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 0.659465 -0.427609 -0.432293 -0.421459 -0.753445 0.463880 0.454188 0.453907 0.450009 -0.912717 0.453110 -0.914816 0.450534 0.454715 0.453216 -0.929490 0.450866 -0.933518 0.448274 -0.923159 0.456342 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 4.3405 9.4276 9.4323 9.4215 8.7534 0.5361 0.5458 0.5461 0.5500 8.9127 0.5469 8.9148 0.5495 0.5453 0.5468 8.9295 0.5491 8.9335 0.5517 8.9232 0.5437 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 0.6595 -0.4276 -0.4323 -0.4215 -0.7534 0.4639 0.4542 0.4539 0.4500 -0.9127 0.4531 -0.9148 0.4505 0.4547 0.4532 -0.9295 0.4509 -0.9335 0.4483 -0.9232 0.4563 3.7221 0.9732 0.9694 0.9714 1.8601 0.7616 0.8085 0.8038 0.8257 1.6266 0.8230 1.6257 0.7919 0.7817 0.8227 1.6120 0.8244 1.5411 0.7861 1.6190 0.7969 3.7221 0.9732 0.9694 0.9714 1.8601 0.7616 0.8085 0.8038 0.8257 1.6266 0.8230 1.6257 0.7919 0.7817 0.8227 1.6120 0.8244 1.5411 0.7861 1.6190 0.7969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8620 0.8555 0.8833 1.0425 0.7518 0.7340 0.7347 0.1549 0.6719 0.6677 0.7730 0.1511 0.1546 0.7668 0.6682 0.1547 0.6744 0.7861 0.7425 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 15 8 19 9 10 9 13 9 16 10 11 11 12 11 14 14 19 15 16 17 18 19 20 -0.007539982 -781.205202756146 10.97357 -11.28702 -0.31345 5.55876 -4.29167 1.26709 -6.29754 5.81799 -0.47955 1.39059 3.53460 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:-1.1783,-.3638,.3681;-2.4814,-.2476,.9242;-.2772,.1551,1.3402;-.8968,-1.7349,.196;-1.0646,.2795,-.9004;-1.2888,1.2135,-.8591;-2.6636,.6431,2.6833;1.7365,.2374,.9974;2.2523,-1.2212,-.4446;2.0106,1.9232,-1.5634;1.7877,1.1929,-2.1805;1.3127,-.2489,-3.1149;.3592,-.1601,-3.0161;1.154,2.233,-1.2522;1.5546,-.9087,-2.4289;2.5886,.2363,.5443;2.4628,.8897,-.1766;-2.6258,1.1117,3.524;-1.6842,1.2092,3.6864;1.9405,-1.9437,-1.0311;1.0505,-2.1245,-.7077; 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 640.4097065186 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 2.300e-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 0.014 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;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:-1.1783,-.3638,.3681;-2.4814,-.2476,.9242;-.2772,.1551,1.3402;-.8968,-1.7349,.196;-1.0646,.2795,-.9004;-1.2888,1.2135,-.8591;-2.6636,.6431,2.6833;1.7365,.2374,.9974;2.2523,-1.2212,-.4446;2.0106,1.9232,-1.5634;1.7877,1.1929,-2.1805;1.3127,-.2489,-3.1149;.3592,-.1601,-3.0161;1.154,2.233,-1.2522;1.5546,-.9087,-2.4289;2.5886,.2363,.5443;2.4628,.8897,-.1766;-2.6258,1.1117,3.524;-1.6842,1.2092,3.6864;1.9405,-1.9437,-1.0311;1.0505,-2.1245,-.7077; 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 1043.6051 GEPOL Surface-area 781.2643 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26634912 640.40970652 -1421.67605564 -2373.68909381 952.01303817 -0.11888649 -1557.81593368 776.54958456 2.00607400 46.000125152150 46.000125152150 92.000250304301 -49.192605109927 -4.176313430174 -53.368918540101 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 -681.2841 -681.2661 -681.2516 -530.0204 -530.0058 -529.9876 -529.9300 -529.7601 -529.5114 -191.5273 -35.1626 -33.8930 -33.8354 -30.3478 -29.9327 -29.9048 -29.7957 -29.4970 -29.3698 -16.9019 -15.8867 -15.7432 -15.6932 -15.6499 -15.6192 -15.4010 -14.7487 -14.6167 -13.0214 -12.7116 -12.5818 -12.4219 -12.3336 -12.2523 -12.1865 -11.8771 -11.6029 -11.5098 -11.1733 -10.6539 -9.9536 -9.9273 -9.8991 -9.7879 -9.7281 -9.5051 2.9899 4.3392 4.5707 5.0464 5.5875 6.3832 6.7259 7.4497 8.1210 8.3385 8.8669 9.0876 9.4173 9.5629 10.3303 13.0263 13.1648 14.3617 15.4251 22.3213 23.6263 23.9000 23.9262 24.1691 24.7441 25.2273 25.4961 25.9848 26.2276 26.6445 26.7127 26.8204 27.5579 27.9282 28.4451 28.4963 28.8310 29.2850 30.2585 30.4589 30.9650 31.2773 31.4939 31.8428 32.0747 32.3369 32.9185 33.2062 33.4310 33.5444 33.9780 34.5284 34.9318 35.0517 35.0737 35.8791 36.7503 36.8237 37.5193 37.7087 39.3911 39.8523 40.7496 41.6369 43.2630 44.7423 46.5087 46.9225 47.7478 48.1078 48.1898 48.2633 48.3291 48.5061 48.6323 48.7996 48.8879 49.0132 49.1057 49.2777 49.3152 49.4165 49.5203 49.6314 49.8259 49.9987 50.2074 50.7473 51.8884 52.2343 52.8877 53.5622 54.0710 54.4182 55.0842 57.2299 64.0979 65.6143 66.4635 67.2916 67.5691 68.2980 68.5942 68.8491 70.1739 72.1981 73.5048 73.8388 74.2677 74.4821 74.6227 74.9022 84.0390 87.0816 89.3075 89.4234 270.9590 687.4608 690.6549 693.3179 693.5024 694.3883 696.3007 890.2045 890.7099 898.1463 -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 0.658326 -0.427667 -0.432046 -0.420740 -0.753532 0.463839 0.454174 0.454032 0.450308 -0.912758 0.453114 -0.914875 0.450557 0.454683 0.453382 -0.929510 0.450799 -0.933790 0.448153 -0.922693 0.456243 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 4.3417 9.4277 9.4320 9.4207 8.7535 0.5362 0.5458 0.5460 0.5497 8.9128 0.5469 8.9149 0.5494 0.5453 0.5466 8.9295 0.5492 8.9338 0.5518 8.9227 0.5438 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 0.6583 -0.4277 -0.4320 -0.4207 -0.7535 0.4638 0.4542 0.4540 0.4503 -0.9128 0.4531 -0.9149 0.4506 0.4547 0.4534 -0.9295 0.4508 -0.9338 0.4482 -0.9227 0.4562 3.7235 0.9732 0.9697 0.9718 1.8598 0.7615 0.8087 0.8037 0.8255 1.6266 0.8230 1.6257 0.7919 0.7818 0.8225 1.6120 0.8245 1.5408 0.7862 1.6196 0.7965 3.7235 0.9732 0.9697 0.9718 1.8598 0.7615 0.8087 0.8037 0.8255 1.6266 0.8230 1.6257 0.7919 0.7818 0.8225 1.6120 0.8245 1.5408 0.7862 1.6196 0.7965 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8612 0.8557 0.8856 1.0424 0.7518 0.7335 0.7345 0.1551 0.6714 0.6674 0.7730 0.1514 0.1549 0.7668 0.6678 0.1548 0.6743 0.7862 0.7437 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 15 8 19 9 10 9 13 9 16 10 11 11 12 11 14 14 19 15 16 17 18 19 20 -0.007536400 -781.205211614279 10.99122 -11.29093 -0.29971 5.53236 -4.27786 1.25451 -6.31422 5.83141 -0.48281 1.37721 3.50060 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:-1.1783,-.3638,.3681;-2.4814,-.2476,.9242;-.2772,.1551,1.3402;-.8968,-1.7349,.196;-1.0646,.2795,-.9004;-1.2888,1.2135,-.8591;-2.6636,.6431,2.6833;1.7365,.2374,.9974;2.2523,-1.2212,-.4446;2.0106,1.9232,-1.5634;1.7877,1.1929,-2.1805;1.3127,-.2489,-3.1149;.3592,-.1601,-3.0161;1.154,2.233,-1.2522;1.5546,-.9087,-2.4289;2.5886,.2363,.5443;2.4628,.8897,-.1766;-2.6258,1.1117,3.524;-1.6842,1.2092,3.6864;1.9405,-1.9437,-1.0311;1.0505,-2.1245,-.7077; 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 640.4097065186 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 2.300e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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:-1.1783,-.3638,.3681;-2.4814,-.2476,.9242;-.2772,.1551,1.3402;-.8968,-1.7349,.196;-1.0646,.2795,-.9004;-1.2888,1.2135,-.8591;-2.6636,.6431,2.6833;1.7365,.2374,.9974;2.2523,-1.2212,-.4446;2.0106,1.9232,-1.5634;1.7877,1.1929,-2.1805;1.3127,-.2489,-3.1149;.3592,-.1601,-3.0161;1.154,2.233,-1.2522;1.5546,-.9087,-2.4289;2.5886,.2363,.5443;2.4628,.8897,-.1766;-2.6258,1.1117,3.524;-1.6842,1.2092,3.6864;1.9405,-1.9437,-1.0311;1.0505,-2.1245,-.7077; 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 1043.6051 GEPOL Surface-area 781.2643 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26634258 640.40970652 -1421.67604910 -2373.68872057 952.01267147 -0.11888770 -1557.81546266 776.54912008 2.00607460 46.000125150297 46.000125150297 92.000250300594 -49.192593641709 -4.176313353367 -53.368906995077 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 -681.2809 -681.2634 -681.2543 -530.0235 -530.0083 -529.9877 -529.9277 -529.7635 -529.5035 -191.5254 -35.1619 -33.8930 -33.8341 -30.3485 -29.9335 -29.9051 -29.7970 -29.4974 -29.3655 -16.9005 -15.8867 -15.7431 -15.6938 -15.6507 -15.6199 -15.3999 -14.7478 -14.6161 -13.0201 -12.7118 -12.5818 -12.4215 -12.3334 -12.2527 -12.1867 -11.8778 -11.6024 -11.5100 -11.1728 -10.6513 -9.9544 -9.9279 -9.8991 -9.7890 -9.7284 -9.5019 2.9903 4.3389 4.5711 5.0463 5.5881 6.3835 6.7260 7.4496 8.1211 8.3388 8.8667 9.0875 9.4171 9.5632 10.3312 13.0273 13.1660 14.3627 15.4266 22.3211 23.6264 23.8997 23.9258 24.1691 24.7449 25.2270 25.4963 25.9856 26.2280 26.6448 26.7121 26.8193 27.5574 27.9284 28.4449 28.4962 28.8307 29.2851 30.2595 30.4596 30.9652 31.2771 31.4937 31.8435 32.0745 32.3379 32.9185 33.2063 33.4311 33.5443 33.9780 34.5291 34.9317 35.0513 35.0739 35.8798 36.7507 36.8243 37.5194 37.7093 39.3913 39.8526 40.7502 41.6366 43.2631 44.7435 46.5095 46.9229 47.7475 48.1075 48.1893 48.2633 48.3287 48.5073 48.6328 48.7989 48.8873 49.0129 49.1049 49.2775 49.3153 49.4162 49.5207 49.6311 49.8276 49.9981 50.2070 50.7486 51.8889 52.2362 52.8877 53.5623 54.0706 54.4177 55.0844 57.2309 64.0999 65.6156 66.4643 67.2914 67.5687 68.2996 68.5940 68.8490 70.1738 72.1998 73.5043 73.8381 74.2688 74.4818 74.6220 74.9027 84.0410 87.0828 89.3081 89.4246 270.9607 687.4597 690.6520 693.3168 693.5031 694.3932 696.3011 890.2058 890.7105 898.1472 -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 0.658268 -0.427657 -0.432042 -0.420779 -0.753433 0.463830 0.454191 0.454032 0.450308 -0.912807 0.453140 -0.914905 0.450561 0.454700 0.453401 -0.929479 0.450782 -0.933844 0.448164 -0.922665 0.456234 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 4.3417 9.4277 9.4320 9.4208 8.7534 0.5362 0.5458 0.5460 0.5497 8.9128 0.5469 8.9149 0.5494 0.5453 0.5466 8.9295 0.5492 8.9338 0.5518 8.9227 0.5438 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 0.6583 -0.4277 -0.4320 -0.4208 -0.7534 0.4638 0.4542 0.4540 0.4503 -0.9128 0.4531 -0.9149 0.4506 0.4547 0.4534 -0.9295 0.4508 -0.9338 0.4482 -0.9227 0.4562 3.7236 0.9732 0.9697 0.9718 1.8599 0.7615 0.8087 0.8037 0.8255 1.6265 0.8230 1.6257 0.7919 0.7818 0.8225 1.6121 0.8245 1.5408 0.7862 1.6196 0.7965 3.7236 0.9732 0.9697 0.9718 1.8599 0.7615 0.8087 0.8037 0.8255 1.6265 0.8230 1.6257 0.7919 0.7818 0.8225 1.6121 0.8245 1.5408 0.7862 1.6196 0.7965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8612 0.8557 0.8856 1.0425 0.7518 0.7334 0.7345 0.1551 0.6714 0.6674 0.7730 0.1514 0.1549 0.7668 0.6677 0.1548 0.6743 0.7862 0.7438 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 15 8 19 9 10 9 13 9 16 10 11 11 12 11 14 14 19 15 16 17 18 19 20 -0.007536400 -781.205205074611 10.99122 -11.29090 -0.29968 5.53236 -4.27779 1.25458 -6.31422 5.83130 -0.48292 1.37731 3.50084