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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5049,-.9023,-.1341;.2789,-.782,-1.5003;-.5313,-1.6226,.4596;1.7305,-1.4989,.1022;.521,.4538,.5279;1.3221,1.0368,.2841;-.3646,.9948,.4002;-3.6245,-.366,1.4117;-1.6292,1.6836,.1977;-2.3185,.9805,.3067;2.5735,1.8544,-.0915;3.3178,1.2855,.1448;-1.6436,1.9034,-.7419;2.5632,1.8383,-1.0577;-3.3643,-.3625,.4844;-2.7094,-1.0687,.4195; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 447.4959281592 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 2.165e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.137 sec Total time needed 0.148 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5049,-.9023,-.1341;.2789,-.782,-1.5003;-.5313,-1.6226,.4596;1.7305,-1.4989,.1022;.521,.4538,.5279;1.3221,1.0368,.2841;-.3646,.9948,.4002;-3.6245,-.366,1.4117;-1.6292,1.6836,.1977;-2.3185,.9805,.3067;2.5735,1.8544,-.0915;3.3178,1.2855,.1448;-1.6436,1.9034,-.7419;2.5632,1.8383,-1.0577;-3.3643,-.3625,.4844;-2.7094,-1.0687,.4195; 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 1135 GEPOL Volume 817.3183 GEPOL Surface-area 608.7448 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -629.14882113 447.49592816 -1076.64474928 -1764.92885046 688.28410117 -0.05860436 -1254.44636081 625.29753968 2.00615912 36.000004385803 36.000004385803 72.000008771607 -39.208078205787 -3.290459964643 -42.498538170431 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6993 -681.6151 -681.5633 -531.2505 -531.0533 -530.6942 -530.6078 -192.2505 -35.6961 -34.4180 -34.3256 -31.5861 -30.9144 -30.6566 -30.2755 -17.6631 -17.4608 -16.4976 -16.3763 -16.2123 -15.9759 -15.2957 -15.0558 -13.5046 -13.1118 -12.9741 -12.7982 -12.6444 -12.3888 -12.1401 -11.9399 -11.5271 -11.3982 -10.7492 -10.4936 -10.3993 3.3069 3.6709 4.8136 5.8490 5.9207 6.8468 6.9263 7.5727 8.2523 8.4971 9.9536 10.1397 11.2485 12.8886 13.6323 14.9022 22.0217 22.2442 22.8552 23.7782 24.4780 25.1301 25.5551 25.7645 26.5166 26.9392 27.8910 28.7288 29.3800 29.8592 29.9845 31.3029 31.3442 31.5016 31.7439 32.0885 32.2208 32.6889 32.9541 33.4921 33.7621 33.9625 34.5735 35.0668 35.2243 35.4499 36.4541 36.7060 37.2865 37.4088 39.8636 40.4812 41.6057 44.9685 45.9514 46.1474 47.2482 47.4497 47.6762 47.8275 47.8707 47.9446 48.2799 48.5047 48.5900 48.7612 48.9881 49.1145 49.4360 51.6646 52.3943 52.6633 53.4096 54.4908 56.3960 59.9885 64.6628 65.1934 66.6467 67.1340 68.2833 69.2719 69.9550 72.1205 72.6976 74.3606 75.7359 79.5884 82.1005 87.7713 88.8426 89.0055 270.1653 687.6372 689.7960 694.5236 698.2160 890.4541 890.9976 899.0034 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.699769 -0.396813 -0.400252 -0.390925 -0.814359 0.527142 0.528914 0.474157 -0.897194 0.478256 -0.855378 0.486111 0.478094 0.486511 -0.873934 0.469900 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3002 9.3968 9.4003 9.3909 8.8144 0.4729 0.4711 0.5258 8.8972 0.5217 8.8554 0.5139 0.5219 0.5135 8.8739 0.5301 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6998 -0.3968 -0.4003 -0.3909 -0.8144 0.5271 0.5289 0.4742 -0.8972 0.4783 -0.8554 0.4861 0.4781 0.4865 -0.8739 0.4699 3.6726 1.0062 1.0003 1.0076 1.8240 0.7428 0.7390 0.7598 1.6809 0.7964 1.7293 0.7492 0.7568 0.7482 1.6842 0.7785 3.6726 1.0062 1.0003 1.0076 1.8240 0.7428 0.7390 0.7598 1.6809 0.7964 1.7293 0.7492 0.7568 0.7482 1.6842 0.7785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9704 0.9264 0.9734 0.7434 0.5345 0.4921 0.2036 0.2429 0.7616 0.6332 0.7559 0.1625 0.7481 0.7481 0.7383 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005243810 -629.100548132307 -5.01356 5.07838 0.06482 11.10155 -9.14339 1.95816 2.08861 -2.18957 -0.10096 1.96183 4.98658 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4992,-.9066,-.1289;.2715,-.7857,-1.4941;-.5355,-1.626,.4675;1.7237,-1.5056,.107;.5178,.4516,.5271;1.3205,1.03,.2823;-.3637,.996,.3949;-3.6219,-.3719,1.4078;-1.6315,1.6834,.2012;-2.3205,.9791,.2991;2.5714,1.8474,-.0972;3.3243,1.2932,.1435;-1.6517,1.9222,-.7335;2.5842,1.8563,-1.0629;-3.3577,-.3651,.4816;-2.7033,-1.0705,.4184; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 447.6579039863 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 2.160e-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 0.069 sec Total time needed 0.310 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4992,-.9066,-.1289;.2715,-.7857,-1.4941;-.5355,-1.626,.4675;1.7237,-1.5056,.107;.5178,.4516,.5271;1.3205,1.03,.2823;-.3637,.996,.3949;-3.6219,-.3719,1.4078;-1.6315,1.6834,.2012;-2.3205,.9791,.2991;2.5714,1.8474,-.0972;3.3243,1.2932,.1435;-1.6517,1.9222,-.7335;2.5842,1.8563,-1.0629;-3.3577,-.3651,.4816;-2.7033,-1.0705,.4184; 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 1144 GEPOL Volume 816.9201 GEPOL Surface-area 608.1321 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14894362 447.65790399 -1076.80684760 -1765.29798083 688.49113323 -0.05840678 -1254.45592908 625.30698547 2.00614412 36.000001720021 36.000001720021 72.000003440041 -39.209709245261 -3.290642971331 -42.500352216593 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7032 -681.6149 -681.5631 -531.2474 -531.0229 -530.6853 -530.6032 -192.2476 -35.7017 -34.4190 -34.3321 -31.5909 -30.9077 -30.6628 -30.2763 -17.6735 -17.4762 -16.4950 -16.3754 -16.2145 -15.9819 -15.3045 -15.0586 -13.5200 -13.1177 -12.9726 -12.7935 -12.6338 -12.3863 -12.1403 -11.9366 -11.5289 -11.3923 -10.7431 -10.4941 -10.3996 3.3214 3.6835 4.8189 5.8618 5.9357 6.8485 6.9289 7.5553 8.2535 8.5272 9.9742 10.1476 11.2568 12.8929 13.6346 14.9127 22.0215 22.2627 22.8948 23.7850 24.4674 25.1276 25.5474 25.7782 26.5434 26.9676 27.8963 28.7135 29.3682 29.8656 29.9817 31.2958 31.3606 31.5199 31.7328 32.1173 32.1897 32.6669 32.9424 33.4786 33.7626 33.9569 34.5438 35.0591 35.2290 35.4683 36.4477 36.7132 37.2776 37.4223 39.8966 40.4851 41.5761 44.9981 45.9334 46.1724 47.2676 47.4461 47.6751 47.8269 47.8722 47.9504 48.2769 48.5435 48.6081 48.7711 48.9934 49.1210 49.4403 51.6650 52.4058 52.6685 53.4037 54.5012 56.4046 60.0042 64.7427 65.2252 66.6815 67.1255 68.3805 69.2759 69.9636 72.1601 72.7263 74.4016 75.7978 79.6229 82.1332 87.8005 88.8703 88.9794 270.1855 687.6417 689.7919 694.5544 698.2218 890.4516 891.0114 899.0245 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.698790 -0.396351 -0.399808 -0.390986 -0.813729 0.527964 0.529040 0.474114 -0.897795 0.478439 -0.855810 0.485965 0.477885 0.486344 -0.874060 0.469998 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3012 9.3964 9.3998 9.3910 8.8137 0.4720 0.4710 0.5259 8.8978 0.5216 8.8558 0.5140 0.5221 0.5137 8.8741 0.5300 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6988 -0.3964 -0.3998 -0.3910 -0.8137 0.5280 0.5290 0.4741 -0.8978 0.4784 -0.8558 0.4860 0.4779 0.4863 -0.8741 0.4700 3.6739 1.0066 1.0011 1.0075 1.8249 0.7420 0.7389 0.7598 1.6798 0.7962 1.7281 0.7492 0.7569 0.7484 1.6841 0.7786 3.6739 1.0066 1.0011 1.0075 1.8249 0.7420 0.7389 0.7598 1.6798 0.7962 1.7281 0.7492 0.7569 0.7484 1.6841 0.7786 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9710 0.9265 0.9734 0.7438 0.5351 0.4926 0.2019 0.2423 0.7617 0.6328 0.7561 0.1627 0.7482 0.7484 0.7376 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005238353 -629.100631668735 -4.95678 5.05029 0.09351 11.15908 -9.15564 2.00344 2.04161 -2.15674 -0.11513 2.00892 5.10628 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4889,-.9138,-.1216;.2515,-.7996,-1.4849;-.5401,-1.6295,.4881;1.713,-1.5152,.1109;.5162,.4495,.5224;1.3182,1.0216,.2652;-.3628,.9969,.3939;-3.6174,-.381,1.3963;-1.6323,1.6874,.2061;-2.3195,.9804,.2993;2.5717,1.8429,-.1007;3.3327,1.3026,.1436;-1.6651,1.9457,-.7231;2.6085,1.882,-1.0652;-3.3464,-.3694,.4719;-2.6898,-1.0723,.412; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 447.7533782876 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 2.155e-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 0.059 sec Total time needed 0.068 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4889,-.9138,-.1216;.2515,-.7996,-1.4849;-.5401,-1.6295,.4881;1.713,-1.5152,.1109;.5162,.4495,.5224;1.3182,1.0216,.2652;-.3628,.9969,.3939;-3.6174,-.381,1.3963;-1.6323,1.6874,.2061;-2.3195,.9804,.2993;2.5717,1.8429,-.1007;3.3327,1.3026,.1436;-1.6651,1.9457,-.7231;2.6085,1.882,-1.0652;-3.3464,-.3694,.4719;-2.6898,-1.0723,.412; 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 1142 GEPOL Volume 816.7532 GEPOL Surface-area 607.7410 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14906301 447.75337829 -1076.90244130 -1765.53669295 688.63425165 -0.05830272 -1254.46192519 625.31286218 2.00613485 36.000001812464 36.000001812464 72.000003624929 -39.210610241047 -3.290751743372 -42.501361984420 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7111 -681.6131 -681.5683 -531.2548 -531.0138 -530.6747 -530.6026 -192.2480 -35.7098 -34.4202 -34.3427 -31.5965 -30.8986 -30.6668 -30.2713 -17.6845 -17.4952 -16.4922 -16.3679 -16.2161 -15.9896 -15.3161 -15.0618 -13.5323 -13.1243 -12.9753 -12.7884 -12.6244 -12.3848 -12.1438 -11.9318 -11.5328 -11.3894 -10.7486 -10.4912 -10.3971 3.3313 3.6913 4.8227 5.8713 5.9476 6.8465 6.9320 7.5241 8.2657 8.5456 9.9772 10.1602 11.2567 12.9025 13.6411 14.9246 22.0201 22.2896 22.9335 23.7983 24.4590 25.1220 25.5365 25.7958 26.5562 26.9857 27.8973 28.6901 29.3508 29.8884 29.9678 31.2779 31.3781 31.5289 31.7405 32.1137 32.1776 32.6449 32.9256 33.4788 33.7408 33.9482 34.5024 35.0456 35.2366 35.4685 36.4368 36.7183 37.2570 37.4439 39.9537 40.4856 41.5658 45.0199 45.9056 46.2273 47.2745 47.4495 47.6763 47.8249 47.8815 47.9658 48.2652 48.5546 48.6273 48.7884 48.9971 49.1261 49.4466 51.6639 52.4305 52.6692 53.3646 54.5393 56.4005 60.0126 64.8104 65.2642 66.6957 67.1193 68.4194 69.2882 69.9587 72.1638 72.7562 74.4364 75.8048 79.6170 82.1489 87.8243 88.8978 88.9541 270.1951 687.6431 689.7843 694.5748 698.2121 890.4409 891.0318 899.0454 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.698264 -0.395767 -0.399477 -0.390984 -0.813239 0.528918 0.529117 0.474053 -0.898529 0.478538 -0.856421 0.485874 0.477678 0.486260 -0.874505 0.470218 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3017 9.3958 9.3995 9.3910 8.8132 0.4711 0.4709 0.5259 8.8985 0.5215 8.8564 0.5141 0.5223 0.5137 8.8745 0.5298 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6983 -0.3958 -0.3995 -0.3910 -0.8132 0.5289 0.5291 0.4741 -0.8985 0.4785 -0.8564 0.4859 0.4777 0.4863 -0.8745 0.4702 3.6746 1.0073 1.0020 1.0073 1.8256 0.7411 0.7391 0.7599 1.6785 0.7959 1.7267 0.7493 0.7571 0.7485 1.6838 0.7788 3.6746 1.0073 1.0020 1.0073 1.8256 0.7411 0.7391 0.7599 1.6785 0.7959 1.7267 0.7493 0.7571 0.7485 1.6838 0.7788 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9718 0.9259 0.9735 0.7443 0.5351 0.4935 0.2006 0.2415 0.7618 0.6323 0.7564 0.1629 0.7484 0.7487 0.7364 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005231812 -629.100678350836 -4.86435 4.98980 0.12545 11.24755 -9.19160 2.05594 1.96483 -2.10177 -0.13694 2.06431 5.24707 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4807,-.921,-.1164;.2348,-.8188,-1.4792;-.5443,-1.6308,.5074;1.7044,-1.5234,.1152;.5149,.448,.5159;1.3193,1.0153,.2557;-.361,.9989,.3867;-3.6137,-.3888,1.3843;-1.6334,1.6923,.2153;-2.3179,.9811,.2995;2.5711,1.8431,-.105;3.3366,1.3116,.1442;-1.6729,1.9691,-.7083;2.6213,1.8977,-1.0671;-3.3375,-.3741,.4615;-2.6746,-1.0718,.4052; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 447.6962590310 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 2.155e-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 0.028 sec Total time needed 0.103 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4807,-.921,-.1164;.2348,-.8188,-1.4792;-.5443,-1.6308,.5074;1.7044,-1.5234,.1152;.5149,.448,.5159;1.3193,1.0153,.2557;-.361,.9989,.3867;-3.6137,-.3888,1.3843;-1.6334,1.6923,.2153;-2.3179,.9811,.2995;2.5711,1.8431,-.105;3.3366,1.3116,.1442;-1.6729,1.9691,-.7083;2.6213,1.8977,-1.0671;-3.3375,-.3741,.4615;-2.6746,-1.0718,.4052; 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 1146 GEPOL Volume 816.8525 GEPOL Surface-area 607.5718 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -629.14911297 447.69625903 -1076.84537200 -1765.44248407 688.59711207 -0.05833561 -1254.46205787 625.31294490 2.00613480 36.000000115396 36.000000115396 72.000000230792 -39.210697124414 -3.290759998375 -42.501457122789 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7201 -681.6136 -681.5770 -531.2650 -531.0046 -530.6701 -530.6044 -192.2572 -35.7152 -34.4228 -34.3508 -31.5975 -30.8953 -30.6673 -30.2664 -17.6945 -17.5015 -16.4990 -16.3653 -16.2148 -15.9952 -15.3230 -15.0644 -13.5314 -13.1291 -12.9768 -12.7856 -12.6180 -12.3865 -12.1497 -11.9309 -11.5379 -11.3903 -10.7508 -10.4911 -10.3966 3.3368 3.6979 4.8256 5.8780 5.9578 6.8434 6.9368 7.4931 8.2749 8.5521 9.9640 10.1703 11.2420 12.9012 13.6542 14.9222 22.0223 22.3146 22.9628 23.8159 24.4559 25.1167 25.5315 25.8120 26.5610 26.9841 27.8879 28.6618 29.3473 29.9151 29.9498 31.2696 31.3985 31.5292 31.7499 32.0822 32.2039 32.6309 32.9057 33.4720 33.7238 33.9389 34.4729 35.0334 35.2392 35.4787 36.4187 36.7148 37.2432 37.4555 40.0316 40.4791 41.5629 45.0133 45.8757 46.2534 47.2768 47.4570 47.6846 47.8247 47.8875 47.9716 48.2627 48.5359 48.6369 48.8089 48.9889 49.1313 49.4556 51.6625 52.4407 52.6611 53.3008 54.5679 56.3783 59.9921 64.8578 65.2947 66.6569 67.1047 68.4654 69.2879 69.9372 72.1886 72.7665 74.4300 75.8052 79.5778 82.1271 87.8204 88.8770 88.9587 270.1761 687.6505 689.7863 694.5967 698.1995 890.4162 891.0388 899.0415 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.699328 -0.395528 -0.399607 -0.390851 -0.813402 0.529306 0.529038 0.473982 -0.898937 0.478462 -0.856710 0.485856 0.477555 0.486153 -0.875076 0.470430 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3007 9.3955 9.3996 9.3909 8.8134 0.4707 0.4710 0.5260 8.8989 0.5215 8.8567 0.5141 0.5224 0.5138 8.8751 0.5296 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6993 -0.3955 -0.3996 -0.3909 -0.8134 0.5293 0.5290 0.4740 -0.8989 0.4785 -0.8567 0.4859 0.4776 0.4862 -0.8751 0.4704 3.6731 1.0078 1.0021 1.0074 1.8252 0.7408 0.7393 0.7600 1.6777 0.7959 1.7260 0.7492 0.7572 0.7486 1.6832 0.7791 3.6731 1.0078 1.0021 1.0074 1.8252 0.7408 0.7393 0.7600 1.6777 0.7959 1.7260 0.7492 0.7572 0.7486 1.6832 0.7791 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9722 0.9244 0.9737 0.7440 0.5350 0.4938 0.2003 0.2413 0.7619 0.6321 0.7566 0.1632 0.7485 0.7488 0.7350 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005226815 -629.100683367899 -4.78541 4.94390 0.15849 11.33136 -9.23387 2.09749 1.90168 -2.05769 -0.15602 2.10925 5.36128 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4807,-.921,-.1164;.2348,-.8188,-1.4792;-.5443,-1.6308,.5074;1.7044,-1.5234,.1152;.5149,.448,.5159;1.3193,1.0153,.2557;-.361,.9989,.3867;-3.6137,-.3888,1.3843;-1.6334,1.6923,.2153;-2.3179,.9811,.2995;2.5711,1.8431,-.105;3.3366,1.3116,.1442;-1.6729,1.9691,-.7083;2.6213,1.8977,-1.0671;-3.3375,-.3741,.4615;-2.6746,-1.0718,.4052; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 447.6962590310 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 2.155e-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 0.072 sec Total time needed 0.135 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4807,-.921,-.1164;.2348,-.8188,-1.4792;-.5443,-1.6308,.5074;1.7044,-1.5234,.1152;.5149,.448,.5159;1.3193,1.0153,.2557;-.361,.9989,.3867;-3.6137,-.3888,1.3843;-1.6334,1.6923,.2153;-2.3179,.9811,.2995;2.5711,1.8431,-.105;3.3366,1.3116,.1442;-1.6729,1.9691,-.7083;2.6213,1.8977,-1.0671;-3.3375,-.3741,.4615;-2.6746,-1.0718,.4052; 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 1146 GEPOL Volume 816.8525 GEPOL Surface-area 607.5718 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -629.14911764 447.69625903 -1076.84537667 -1765.44265051 688.59727384 -0.05833566 -1254.46237831 625.31326067 2.00613430 36.000000117172 36.000000117172 72.000000234344 -39.210705385182 -3.290759961440 -42.501465346622 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7279 -681.6113 -681.5752 -531.2717 -531.0085 -530.6584 -530.6052 -192.2573 -35.7159 -34.4243 -34.3504 -31.5988 -30.8952 -30.6676 -30.2645 -17.6959 -17.5023 -16.5000 -16.3630 -16.2145 -15.9957 -15.3237 -15.0649 -13.5309 -13.1290 -12.9775 -12.7859 -12.6187 -12.3860 -12.1512 -11.9307 -11.5384 -11.3910 -10.7522 -10.4890 -10.3957 3.3368 3.6977 4.8261 5.8778 5.9575 6.8433 6.9367 7.4930 8.2746 8.5533 9.9640 10.1700 11.2412 12.9006 13.6540 14.9219 22.0223 22.3149 22.9625 23.8157 24.4559 25.1175 25.5310 25.8115 26.5614 26.9842 27.8877 28.6620 29.3469 29.9147 29.9495 31.2695 31.3982 31.5291 31.7494 32.0826 32.2051 32.6308 32.9055 33.4715 33.7242 33.9388 34.4729 35.0337 35.2389 35.4780 36.4187 36.7150 37.2430 37.4553 40.0307 40.4784 41.5620 45.0128 45.8755 46.2528 47.2765 47.4580 47.6842 47.8241 47.8879 47.9730 48.2621 48.5355 48.6372 48.8093 48.9885 49.1313 49.4564 51.6623 52.4399 52.6612 53.3014 54.5680 56.3779 59.9910 64.8571 65.2946 66.6560 67.1044 68.4676 69.2875 69.9370 72.1879 72.7663 74.4323 75.8045 79.5772 82.1261 87.8202 88.8771 88.9577 270.1759 687.6514 689.7840 694.6015 698.1966 890.4142 891.0385 899.0405 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.699384 -0.395504 -0.399672 -0.390824 -0.813515 0.529337 0.529034 0.473986 -0.898774 0.478405 -0.856754 0.485876 0.477500 0.486178 -0.875098 0.470441 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3006 9.3955 9.3997 9.3908 8.8135 0.4707 0.4710 0.5260 8.8988 0.5216 8.8568 0.5141 0.5225 0.5138 8.8751 0.5296 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6994 -0.3955 -0.3997 -0.3908 -0.8135 0.5293 0.5290 0.4740 -0.8988 0.4784 -0.8568 0.4859 0.4775 0.4862 -0.8751 0.4704 3.6730 1.0079 1.0021 1.0074 1.8250 0.7408 0.7393 0.7600 1.6779 0.7960 1.7260 0.7492 0.7573 0.7486 1.6832 0.7791 3.6730 1.0079 1.0021 1.0074 1.8250 0.7408 0.7393 0.7600 1.6779 0.7960 1.7260 0.7492 0.7573 0.7486 1.6832 0.7791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9723 0.9243 0.9737 0.7440 0.5349 0.4937 0.2003 0.2414 0.7619 0.6321 0.7566 0.1632 0.7484 0.7488 0.7350 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005226815 -629.100688035364 -4.78541 4.94397 0.15856 11.33136 -9.23399 2.09737 1.90168 -2.05775 -0.15607 2.10914 5.36100