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:.5527,-.9531,-.2109;.1585,-1.0676,1.1192;1.8526,-1.4103,-.3669;-.3252,-1.6426,-1.0355;.5339,.4899,-.6491;1.334,1.0426,-.3515;-.3426,1.0289,-.4682;-2.8277,-.5653,1.2853;-1.5704,1.7679,-.2475;-1.434,2.3257,.5272;2.5748,1.8435,.0763;3.3274,1.4421,-.3695;-2.2277,1.0867,.0357;2.7345,1.6724,1.0099;-3.2491,-.1994,.5007;-3.1061,-.8763,-.1712; 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 445.9682407560 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 2.147e-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 0.049 sec Total time needed 0.072 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:.5527,-.9531,-.2109;.1585,-1.0676,1.1192;1.8526,-1.4103,-.3669;-.3252,-1.6426,-1.0355;.5339,.4899,-.6491;1.334,1.0426,-.3515;-.3426,1.0289,-.4682;-2.8277,-.5653,1.2853;-1.5704,1.7679,-.2475;-1.434,2.3257,.5272;2.5748,1.8435,.0763;3.3274,1.4421,-.3695;-2.2277,1.0867,.0357;2.7345,1.6724,1.0099;-3.2491,-.1994,.5007;-3.1061,-.8763,-.1712; 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 1153 GEPOL Volume 825.9526 GEPOL Surface-area 630.6622 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -629.14645403 445.96824076 -1075.11469479 -1762.05678061 686.94208582 -0.06224028 -1254.47690734 625.33045331 2.00610237 36.000041556971 36.000041556971 72.000083113942 -39.214102062132 -3.290344833575 -42.504446895708 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 -681.5520 -681.5363 -681.5248 -531.1895 -530.9890 -530.6764 -530.6584 -192.1776 -35.6160 -34.3189 -34.2608 -31.5583 -30.9246 -30.6857 -30.2945 -17.6586 -17.4540 -16.5245 -16.3875 -16.1898 -15.9621 -15.2419 -14.9837 -13.5074 -13.0833 -12.9032 -12.7005 -12.5831 -12.4015 -12.0508 -11.8925 -11.4483 -11.3142 -10.7316 -10.5240 -10.3945 3.2117 3.6591 4.8347 5.8021 6.0991 6.5630 7.0893 7.6357 7.7658 8.5708 9.9324 10.1912 11.3078 12.9823 13.7041 14.9821 22.0264 22.4210 22.8636 23.4158 24.8345 25.0456 25.3659 26.1552 26.5795 27.1506 28.0021 28.4917 29.3451 29.9589 30.2309 30.9123 31.2929 31.5140 31.8168 32.0551 32.4530 32.5822 32.9877 33.4932 33.6331 33.9816 34.7163 35.0593 35.1757 35.6325 36.0486 36.5607 36.9012 37.5259 37.7883 40.3921 41.4071 45.0718 45.9127 46.1154 46.9769 47.3007 47.7033 47.8497 47.9252 47.9815 48.2802 48.3996 48.6165 48.7361 49.0283 49.1990 49.5131 51.5809 52.1317 52.6325 53.3889 54.8143 56.7936 60.0273 64.9057 64.9690 66.7052 67.1177 68.7493 69.5160 69.9525 72.2894 72.4561 74.7167 76.1544 80.0785 82.0856 87.7527 88.8762 88.9048 270.1813 687.2822 689.6658 694.4956 698.2847 890.5384 891.1090 899.0625 -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 0.694773 -0.400571 -0.397691 -0.396438 -0.817115 0.528024 0.529403 0.474877 -0.899803 0.477715 -0.856924 0.485587 0.480589 0.486277 -0.864413 0.475711 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 4.3052 9.4006 9.3977 9.3964 8.8171 0.4720 0.4706 0.5251 8.8998 0.5223 8.8569 0.5144 0.5194 0.5137 8.8644 0.5243 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 0.6948 -0.4006 -0.3977 -0.3964 -0.8171 0.5280 0.5294 0.4749 -0.8998 0.4777 -0.8569 0.4856 0.4806 0.4863 -0.8644 0.4757 3.6830 1.0005 0.9985 1.0009 1.8180 0.7420 0.7390 0.7607 1.6760 0.7572 1.7256 0.7495 0.7935 0.7485 1.6977 0.7598 3.6830 1.0005 0.9985 1.0009 1.8180 0.7420 0.7390 0.7607 1.6760 0.7572 1.7256 0.7495 0.7935 0.7485 1.6977 0.7598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9604 0.9629 0.9640 0.7411 0.5356 0.4892 0.2006 0.2450 0.7573 0.7565 0.6333 0.7487 0.7488 0.1590 0.7565 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005181675 -629.100635670848 -4.62253 5.00448 0.38195 11.85602 -9.74824 2.10778 2.14662 -0.60566 1.54096 2.63878 6.70726 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:.5538,-.9538,-.2118;.1594,-1.0674,1.118;1.8529,-1.414,-.3705;-.3276,-1.6407,-1.0344;.5363,.4898,-.6486;1.3366,1.0389,-.3433;-.3408,1.0284,-.4698;-2.8216,-.5625,1.2842;-1.5724,1.7649,-.2469;-1.4388,2.3256,.5261;2.5773,1.8473,.0741;3.3296,1.4391,-.3699;-2.2313,1.084,.0368;2.7312,1.6767,1.0106;-3.2522,-.1997,.5024;-3.1066,-.8716,-.1729; 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 445.8418501107 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 2.157e-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 0.036 sec Total time needed 0.059 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:.5538,-.9538,-.2118;.1594,-1.0674,1.118;1.8529,-1.414,-.3705;-.3276,-1.6407,-1.0344;.5363,.4898,-.6486;1.3366,1.0389,-.3433;-.3408,1.0284,-.4698;-2.8216,-.5625,1.2842;-1.5724,1.7649,-.2469;-1.4388,2.3256,.5261;2.5773,1.8473,.0741;3.3296,1.4391,-.3699;-2.2313,1.084,.0368;2.7312,1.6767,1.0106;-3.2522,-.1997,.5024;-3.1066,-.8716,-.1729; 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 1152 GEPOL Volume 826.1586 GEPOL Surface-area 630.8577 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -629.14656630 445.84185011 -1074.98841641 -1761.79339787 686.80498147 -0.06227727 -1254.46491954 625.31835324 2.00612202 36.000040283346 36.000040283346 72.000080566693 -39.212534036521 -3.290215029397 -42.502749065918 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 -681.5576 -681.5364 -681.5250 -531.1937 -530.9961 -530.6751 -530.6604 -192.1795 -35.6174 -34.3214 -34.2622 -31.5516 -30.9074 -30.6822 -30.2878 -17.6529 -17.4531 -16.5094 -16.3779 -16.2007 -15.9591 -15.2425 -14.9852 -13.4987 -13.0754 -12.9022 -12.7018 -12.5829 -12.4031 -12.0501 -11.8960 -11.4499 -11.3136 -10.7324 -10.5213 -10.3933 3.2082 3.6460 4.8356 5.7934 6.0887 6.5541 7.0867 7.6408 7.7651 8.5638 9.9263 10.1911 11.2991 12.9790 13.6974 14.9823 22.0333 22.4282 22.8668 23.4208 24.8316 25.0438 25.3603 26.1446 26.5588 27.1258 27.9935 28.4894 29.3333 29.9526 30.2341 30.9026 31.2915 31.5080 31.8052 32.0446 32.4468 32.5759 32.9870 33.4967 33.6439 33.9834 34.7083 35.0571 35.1695 35.6395 36.0591 36.5581 36.9033 37.5158 37.8041 40.3931 41.3933 45.0843 45.9256 46.0961 46.9762 47.3099 47.7025 47.8500 47.9254 47.9906 48.2715 48.4054 48.6337 48.7423 49.0217 49.1846 49.5050 51.5662 52.1202 52.6309 53.3785 54.8379 56.7999 60.0212 64.8648 64.9401 66.7314 67.1200 68.7521 69.5220 69.9384 72.2091 72.4642 74.7016 76.0777 80.0028 82.0764 87.7583 88.8650 88.9055 270.1769 687.2767 689.6733 694.4921 698.2745 890.5508 891.0985 899.0703 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 0.694799 -0.400358 -0.397947 -0.396284 -0.816890 0.527884 0.529361 0.475020 -0.900136 0.477566 -0.856765 0.485660 0.480407 0.486312 -0.864346 0.475716 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 4.3052 9.4004 9.3979 9.3963 8.8169 0.4721 0.4706 0.5250 8.9001 0.5224 8.8568 0.5143 0.5196 0.5137 8.8643 0.5243 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 0.6948 -0.4004 -0.3979 -0.3963 -0.8169 0.5279 0.5294 0.4750 -0.9001 0.4776 -0.8568 0.4857 0.4804 0.4863 -0.8643 0.4757 3.6830 1.0008 0.9984 1.0010 1.8184 0.7421 0.7392 0.7607 1.6754 0.7573 1.7260 0.7495 0.7936 0.7485 1.6980 0.7598 3.6830 1.0008 0.9984 1.0010 1.8184 0.7421 0.7392 0.7607 1.6754 0.7573 1.7260 0.7495 0.7936 0.7485 1.6980 0.7598 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9606 0.9626 0.9642 0.7413 0.5351 0.4899 0.2013 0.2445 0.7571 0.7566 0.6329 0.7486 0.7487 0.1596 0.7564 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005180811 -629.100706265312 -4.62148 5.00924 0.38775 11.86058 -9.75410 2.10648 2.15652 -0.61132 1.54520 2.64107 6.71307 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:.556,-.9538,-.2121;.1664,-1.067,1.119;1.8547,-1.4141,-.3765;-.329,-1.6408,-1.0305;.5365,.4898,-.6498;1.337,1.0402,-.3463;-.3417,1.0251,-.4703;-2.8204,-.5589,1.2846;-1.5746,1.7634,-.2478;-1.4419,2.3246,.5249;2.5779,1.847,.0769;3.3303,1.4387,-.3684;-2.2338,1.082,.0363;2.7297,1.6748,1.014;-3.252,-.1973,.5027;-3.1093,-.8688,-.173; 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 445.7961427633 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 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.076 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:.556,-.9538,-.2121;.1664,-1.067,1.119;1.8547,-1.4141,-.3765;-.329,-1.6408,-1.0305;.5365,.4898,-.6498;1.337,1.0402,-.3463;-.3417,1.0251,-.4703;-2.8204,-.5589,1.2846;-1.5746,1.7634,-.2478;-1.4419,2.3246,.5249;2.5779,1.847,.0769;3.3303,1.4387,-.3684;-2.2338,1.082,.0363;2.7297,1.6748,1.014;-3.252,-.1973,.5027;-3.1093,-.8688,-.173; 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 1154 GEPOL Volume 826.1394 GEPOL Surface-area 630.8132 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -629.14656492 445.79614276 -1074.94270768 -1761.70501718 686.76230950 -0.06223072 -1254.46357841 625.31701349 2.00612418 36.000040678787 36.000040678787 72.000081357573 -39.212315580554 -3.290195725696 -42.502511306249 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 -681.5568 -681.5362 -681.5288 -531.2043 -531.0034 -530.6854 -530.6409 -192.1807 -35.6180 -34.3211 -34.2644 -31.5503 -30.9016 -30.6861 -30.2801 -17.6507 -17.4585 -16.5100 -16.3691 -16.2152 -15.9582 -15.2431 -14.9856 -13.4951 -13.0754 -12.9009 -12.7030 -12.5799 -12.4002 -12.0501 -11.8963 -11.4508 -11.3163 -10.7315 -10.5206 -10.3913 3.2078 3.6404 4.8398 5.7899 6.0850 6.5500 7.0818 7.6418 7.7618 8.5792 9.9160 10.1981 11.2891 12.9789 13.6904 14.9815 22.0262 22.4313 22.8736 23.4294 24.8227 25.0426 25.3625 26.1382 26.5486 27.1096 27.9901 28.4825 29.3314 29.9460 30.2396 30.9056 31.2863 31.5127 31.8087 32.0504 32.4529 32.5785 32.9857 33.4891 33.6463 33.9815 34.7011 35.0556 35.1679 35.6296 36.0586 36.5579 36.8955 37.5115 37.8046 40.3924 41.4028 45.0831 45.9280 46.0951 46.9761 47.3183 47.7061 47.8512 47.9269 47.9976 48.2596 48.4044 48.6318 48.7416 49.0186 49.1748 49.5062 51.5683 52.1216 52.6215 53.3745 54.8224 56.8024 60.0079 64.8404 64.9336 66.7262 67.1230 68.7772 69.5149 69.9384 72.1855 72.4754 74.7565 76.0425 79.9740 82.0616 87.7585 88.8534 88.9141 270.1708 687.2732 689.6586 694.5150 698.2622 890.5543 891.0937 899.0705 -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 0.695013 -0.400197 -0.398122 -0.396210 -0.816950 0.527891 0.529350 0.475202 -0.900528 0.477351 -0.856962 0.485781 0.480369 0.486429 -0.864252 0.475836 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 4.3050 9.4002 9.3981 9.3962 8.8169 0.4721 0.4707 0.5248 8.9005 0.5226 8.8570 0.5142 0.5196 0.5136 8.8643 0.5242 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 0.6950 -0.4002 -0.3981 -0.3962 -0.8169 0.5279 0.5293 0.4752 -0.9005 0.4774 -0.8570 0.4858 0.4804 0.4864 -0.8643 0.4758 3.6827 1.0010 0.9982 1.0010 1.8185 0.7422 0.7394 0.7605 1.6748 0.7575 1.7257 0.7495 0.7936 0.7484 1.6983 0.7597 3.6827 1.0010 0.9982 1.0010 1.8185 0.7422 0.7394 0.7605 1.6748 0.7575 1.7257 0.7495 0.7936 0.7484 1.6983 0.7597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9609 0.9624 0.9643 0.7409 0.5351 0.4903 0.2013 0.2442 0.7569 0.7568 0.6323 0.7484 0.7485 0.1602 0.7563 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005180034 -629.100691016617 -4.64211 5.02195 0.37984 11.85930 -9.75836 2.10095 2.15804 -0.61355 1.54449 2.63509 6.69786 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:.5564,-.9538,-.2131;.1641,-1.0677,1.1169;1.8558,-1.4132,-.3743;-.3259,-1.6408,-1.0343;.5376,.4904,-.6501;1.3371,1.0404,-.3439;-.3411,1.0248,-.4724;-2.8201,-.5572,1.2861;-1.5762,1.7614,-.2482;-1.4429,2.3233,.524;2.5785,1.8466,.0768;3.3298,1.4363,-.3679;-2.2351,1.0802,.0376;2.7303,1.6767,1.014;-3.2531,-.1961,.505;-3.1094,-.8664,-.172; 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 445.7865629801 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 2.159e-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 0.025 sec Total time needed 0.036 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:.5564,-.9538,-.2131;.1641,-1.0677,1.1169;1.8558,-1.4132,-.3743;-.3259,-1.6408,-1.0343;.5376,.4904,-.6501;1.3371,1.0404,-.3439;-.3411,1.0248,-.4724;-2.8201,-.5572,1.2861;-1.5762,1.7614,-.2482;-1.4429,2.3233,.524;2.5785,1.8466,.0768;3.3298,1.4363,-.3679;-2.2351,1.0802,.0376;2.7303,1.6767,1.014;-3.2531,-.1961,.505;-3.1094,-.8664,-.172; 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 1153 GEPOL Volume 826.1472 GEPOL Surface-area 630.8639 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -629.14660375 445.78656298 -1074.93316673 -1761.68082986 686.74766314 -0.06224579 -1254.46528806 625.31868432 2.00612155 36.000039654784 36.000039654784 72.000079309568 -39.212447886583 -3.290222084519 -42.502669971103 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 -681.5584 -681.5403 -681.5287 -531.2010 -531.0098 -530.6750 -530.6492 -192.1829 -35.6200 -34.3227 -34.2665 -31.5523 -30.9059 -30.6879 -30.2782 -17.6504 -17.4608 -16.5183 -16.3689 -16.2155 -15.9586 -15.2449 -14.9874 -13.4965 -13.0751 -12.9030 -12.7037 -12.5801 -12.4009 -12.0517 -11.8974 -11.4522 -11.3170 -10.7360 -10.5185 -10.3899 3.2081 3.6410 4.8410 5.7909 6.0854 6.5495 7.0824 7.6405 7.7617 8.5861 9.9227 10.1945 11.2840 12.9806 13.6871 14.9815 22.0280 22.4318 22.8738 23.4277 24.8210 25.0435 25.3602 26.1398 26.5456 27.1048 27.9891 28.4826 29.3317 29.9470 30.2380 30.9071 31.2818 31.5210 31.8122 32.0479 32.4508 32.5790 32.9881 33.4951 33.6463 33.9845 34.6978 35.0551 35.1642 35.6332 36.0493 36.5573 36.8964 37.5132 37.7998 40.3935 41.4027 45.0830 45.9262 46.0947 46.9774 47.3172 47.7060 47.8475 47.9266 47.9992 48.2586 48.4052 48.6308 48.7464 49.0186 49.1768 49.4989 51.5676 52.1156 52.6199 53.3738 54.8244 56.7954 59.9991 64.8466 64.9334 66.7250 67.1276 68.7864 69.5142 69.9345 72.1954 72.4806 74.7793 76.0465 79.9642 82.0565 87.7601 88.8572 88.9093 270.1675 687.2764 689.6646 694.5263 698.2584 890.5553 891.0913 899.0705 -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 0.695069 -0.400048 -0.398185 -0.396092 -0.816942 0.527920 0.529274 0.475244 -0.900891 0.477211 -0.857021 0.485816 0.480385 0.486452 -0.864160 0.475970 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 4.3049 9.4000 9.3982 9.3961 8.8169 0.4721 0.4707 0.5248 8.9009 0.5228 8.8570 0.5142 0.5196 0.5135 8.8642 0.5240 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 0.6951 -0.4000 -0.3982 -0.3961 -0.8169 0.5279 0.5293 0.4752 -0.9009 0.4772 -0.8570 0.4858 0.4804 0.4865 -0.8642 0.4760 3.6826 1.0012 0.9981 1.0012 1.8185 0.7421 0.7396 0.7605 1.6743 0.7576 1.7257 0.7494 0.7935 0.7484 1.6985 0.7596 3.6826 1.0012 0.9981 1.0012 1.8185 0.7421 0.7396 0.7605 1.6743 0.7576 1.7257 0.7494 0.7935 0.7484 1.6985 0.7596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9611 0.9623 0.9645 0.7406 0.5351 0.4907 0.2013 0.2440 0.7568 0.7569 0.6318 0.7484 0.7485 0.1606 0.7562 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005179857 -629.100718375385 -4.64592 5.02625 0.38033 11.85945 -9.75988 2.09957 2.16724 -0.62037 1.54687 2.63546 6.69879 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:.557,-.9536,-.2136;.1675,-1.0667,1.1173;1.8558,-1.4137,-.3771;-.3274,-1.6399,-1.0331;.5382,.4908,-.6505;1.3377,1.0404,-.3438;-.3399,1.0254,-.4726;-2.819,-.5561,1.2863;-1.5769,1.7604,-.2489;-1.4446,2.3221,.5234;2.5787,1.8464,.0771;3.3303,1.4353,-.3657;-2.2363,1.0791,.0359;2.7286,1.6762,1.0143;-3.2539,-.1956,.506;-3.1101,-.8658,-.1711; 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 445.7869575368 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 2.161e-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 0.038 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:.557,-.9536,-.2136;.1675,-1.0667,1.1173;1.8558,-1.4137,-.3771;-.3274,-1.6399,-1.0331;.5382,.4908,-.6505;1.3377,1.0404,-.3438;-.3399,1.0254,-.4726;-2.819,-.5561,1.2863;-1.5769,1.7604,-.2489;-1.4446,2.3221,.5234;2.5787,1.8464,.0771;3.3303,1.4353,-.3657;-2.2363,1.0791,.0359;2.7286,1.6762,1.0143;-3.2539,-.1956,.506;-3.1101,-.8658,-.1711; 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 1153 GEPOL Volume 826.1020 GEPOL Surface-area 630.8303 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -629.14660181 445.78695754 -1074.93355935 -1761.67717358 686.74361424 -0.06223685 -1254.46663723 625.32003542 2.00611937 36.000039663880 36.000039663880 72.000079327761 -39.212642304324 -3.290240837162 -42.502883141486 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 -681.5583 -681.5400 -681.5294 -531.2061 -531.0056 -530.6846 -530.6370 -192.1832 -35.6206 -34.3233 -34.2674 -31.5550 -30.9072 -30.6915 -30.2753 -17.6517 -17.4623 -16.5204 -16.3648 -16.2166 -15.9591 -15.2458 -14.9878 -13.4962 -13.0760 -12.9040 -12.7042 -12.5820 -12.4016 -12.0523 -11.8978 -11.4528 -11.3178 -10.7368 -10.5181 -10.3884 3.2081 3.6426 4.8429 5.7912 6.0869 6.5491 7.0825 7.6426 7.7617 8.5893 9.9270 10.1918 11.2815 12.9812 13.6860 14.9810 22.0302 22.4284 22.8714 23.4263 24.8190 25.0437 25.3615 26.1435 26.5461 27.1091 27.9918 28.4857 29.3313 29.9479 30.2383 30.9079 31.2863 31.5194 31.8128 32.0482 32.4523 32.5795 32.9891 33.4972 33.6476 33.9821 34.6959 35.0550 35.1655 35.6303 36.0510 36.5582 36.8977 37.5135 37.7970 40.3962 41.4029 45.0869 45.9237 46.0948 46.9779 47.3156 47.7042 47.8459 47.9235 48.0022 48.2559 48.4063 48.6331 48.7445 49.0161 49.1724 49.5000 51.5694 52.1129 52.6222 53.3766 54.8283 56.7920 59.9923 64.8551 64.9307 66.7289 67.1280 68.7858 69.5117 69.9302 72.2092 72.4809 74.7896 76.0545 79.9612 82.0548 87.7628 88.8591 88.9058 270.1668 687.2747 689.6717 694.5345 698.2558 890.5552 891.0925 899.0728 -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 0.695114 -0.399989 -0.398135 -0.396033 -0.816979 0.527952 0.529221 0.475310 -0.900992 0.477078 -0.856954 0.485791 0.480310 0.486435 -0.864208 0.476081 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 4.3049 9.4000 9.3981 9.3960 8.8170 0.4720 0.4708 0.5247 8.9010 0.5229 8.8570 0.5142 0.5197 0.5136 8.8642 0.5239 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 0.6951 -0.4000 -0.3981 -0.3960 -0.8170 0.5280 0.5292 0.4753 -0.9010 0.4771 -0.8570 0.4858 0.4803 0.4864 -0.8642 0.4761 3.6826 1.0013 0.9982 1.0013 1.8185 0.7421 0.7397 0.7604 1.6741 0.7578 1.7258 0.7494 0.7936 0.7484 1.6986 0.7595 3.6826 1.0013 0.9982 1.0013 1.8185 0.7421 0.7397 0.7604 1.6741 0.7578 1.7258 0.7494 0.7936 0.7484 1.6986 0.7595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9612 0.9623 0.9646 0.7403 0.5350 0.4910 0.2014 0.2438 0.7568 0.7570 0.6317 0.7484 0.7485 0.1609 0.7561 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005180014 -629.100714255011 -4.65069 5.03043 0.37975 11.85614 -9.75983 2.09631 2.17079 -0.62298 1.54781 2.63334 6.69341 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:.558,-.9535,-.214;.1693,-1.0669,1.1172;1.8569,-1.4128,-.3786;-.3267,-1.6399,-1.0329;.538,.4909,-.6509;1.3369,1.0415,-.344;-.3407,1.0242,-.4726;-2.8186,-.5563,1.2865;-1.5777,1.7603,-.2502;-1.4443,2.324,.5206;2.5784,1.8461,.0783;3.3296,1.4343,-.3648;-2.2359,1.0792,.0378;2.7284,1.6747,1.0154;-3.2541,-.1952,.5067;-3.1117,-.8656,-.1704; 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 445.7726006114 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 2.159e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.044 sec Total time needed 0.138 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:.558,-.9535,-.214;.1693,-1.0669,1.1172;1.8569,-1.4128,-.3786;-.3267,-1.6399,-1.0329;.538,.4909,-.6509;1.3369,1.0415,-.344;-.3407,1.0242,-.4726;-2.8186,-.5563,1.2865;-1.5777,1.7603,-.2502;-1.4443,2.324,.5206;2.5784,1.8461,.0783;3.3296,1.4343,-.3648;-2.2359,1.0792,.0378;2.7284,1.6747,1.0154;-3.2541,-.1952,.5067;-3.1117,-.8656,-.1704; 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 1153 GEPOL Volume 826.1183 GEPOL Surface-area 630.8504 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -629.14657417 445.77260061 -1074.91917478 -1761.64723997 686.72806520 -0.06225909 -1254.46601462 625.31944045 2.00612029 36.000039309793 36.000039309793 72.000078619585 -39.212656659239 -3.290238267357 -42.502894926596 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 -681.5605 -681.5406 -681.5300 -531.2003 -531.0022 -530.6796 -530.6422 -192.1840 -35.6216 -34.3247 -34.2682 -31.5533 -30.9055 -30.6899 -30.2753 -17.6509 -17.4612 -16.5163 -16.3642 -16.2150 -15.9590 -15.2463 -14.9887 -13.4955 -13.0759 -12.9043 -12.7050 -12.5818 -12.4021 -12.0524 -11.8991 -11.4536 -11.3173 -10.7345 -10.5170 -10.3895 3.2083 3.6427 4.8421 5.7913 6.0870 6.5486 7.0813 7.6431 7.7610 8.5911 9.9248 10.1956 11.2795 12.9818 13.6852 14.9812 22.0291 22.4298 22.8720 23.4283 24.8210 25.0428 25.3603 26.1441 26.5483 27.1091 27.9947 28.4844 29.3336 29.9482 30.2387 30.9087 31.2835 31.5232 31.8145 32.0477 32.4541 32.5809 32.9876 33.4959 33.6479 33.9834 34.6909 35.0540 35.1647 35.6288 36.0491 36.5579 36.8962 37.5130 37.7947 40.3988 41.4032 45.0870 45.9231 46.0935 46.9768 47.3169 47.7053 47.8476 47.9248 48.0023 48.2579 48.4051 48.6319 48.7460 49.0155 49.1727 49.4999 51.5702 52.1178 52.6200 53.3766 54.8252 56.7933 59.9895 64.8509 64.9315 66.7304 67.1301 68.7995 69.5107 69.9315 72.2052 72.4741 74.7921 76.0467 79.9554 82.0531 87.7646 88.8575 88.9072 270.1663 687.2760 689.6738 694.5380 698.2606 890.5554 891.0922 899.0737 -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 0.695096 -0.399962 -0.398071 -0.396006 -0.816938 0.527928 0.529178 0.475341 -0.901128 0.476994 -0.856898 0.485772 0.480333 0.486445 -0.864174 0.476092 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 4.3049 9.4000 9.3981 9.3960 8.8169 0.4721 0.4708 0.5247 8.9011 0.5230 8.8569 0.5142 0.5197 0.5136 8.8642 0.5239 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 0.6951 -0.4000 -0.3981 -0.3960 -0.8169 0.5279 0.5292 0.4753 -0.9011 0.4770 -0.8569 0.4858 0.4803 0.4864 -0.8642 0.4761 3.6826 1.0013 0.9983 1.0014 1.8186 0.7421 0.7398 0.7604 1.6738 0.7578 1.7259 0.7495 0.7936 0.7484 1.6986 0.7594 3.6826 1.0013 0.9983 1.0014 1.8186 0.7421 0.7398 0.7604 1.6738 0.7578 1.7259 0.7495 0.7936 0.7484 1.6986 0.7594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9612 0.9624 0.9646 0.7402 0.5350 0.4912 0.2014 0.2437 0.7567 0.7571 0.6316 0.7484 0.7485 0.1610 0.7561 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005179617 -629.100685352569 -4.65929 5.03769 0.37839 11.85421 -9.76035 2.09386 2.17443 -0.62508 1.54935 2.63210 6.69026 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:.5588,-.9533,-.2145;.1708,-1.0669,1.1168;1.8578,-1.4121,-.3799;-.326,-1.6399,-1.033;.538,.4912,-.6516;1.3364,1.0424,-.3442;-.3411,1.0234,-.4735;-2.8167,-.5554,1.2871;-1.5782,1.7607,-.2508;-1.4455,2.3231,.521;2.5786,1.8456,.0789;3.3293,1.4314,-.3632;-2.2371,1.0794,.0353;2.7275,1.6752,1.0165;-3.2541,-.1946,.5081;-3.1128,-.8652,-.169; 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 445.7510842733 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 2.158e-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 0.025 sec Total time needed 0.034 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:.5588,-.9533,-.2145;.1708,-1.0669,1.1168;1.8578,-1.4121,-.3799;-.326,-1.6399,-1.033;.538,.4912,-.6516;1.3364,1.0424,-.3442;-.3411,1.0234,-.4735;-2.8167,-.5554,1.2871;-1.5782,1.7607,-.2508;-1.4455,2.3231,.521;2.5786,1.8456,.0789;3.3293,1.4314,-.3632;-2.2371,1.0794,.0353;2.7275,1.6752,1.0165;-3.2541,-.1946,.5081;-3.1128,-.8652,-.169; 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 1152 GEPOL Volume 826.1467 GEPOL Surface-area 630.8964 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14659126 445.75108427 -1074.89767553 -1761.60246777 686.70479224 -0.06223553 -1254.46512947 625.31853821 2.00612176 36.000039216069 36.000039216069 72.000078432137 -39.212472593039 -3.290217437443 -42.502690030482 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 -681.5595 -681.5406 -681.5309 -531.2076 -531.0038 -530.6839 -530.6376 -192.1842 -35.6221 -34.3249 -34.2688 -31.5542 -30.9034 -30.6906 -30.2742 -17.6511 -17.4628 -16.5136 -16.3619 -16.2154 -15.9595 -15.2468 -14.9890 -13.4951 -13.0767 -12.9047 -12.7057 -12.5825 -12.4023 -12.0528 -11.8993 -11.4538 -11.3190 -10.7346 -10.5176 -10.3883 3.2072 3.6411 4.8433 5.7901 6.0851 6.5480 7.0795 7.6439 7.7602 8.5885 9.9194 10.1974 11.2760 12.9823 13.6840 14.9817 22.0259 22.4292 22.8723 23.4272 24.8185 25.0429 25.3616 26.1425 26.5467 27.1088 27.9957 28.4852 29.3324 29.9474 30.2398 30.9087 31.2779 31.5224 31.8163 32.0478 32.4551 32.5814 32.9864 33.4975 33.6491 33.9813 34.6908 35.0537 35.1627 35.6285 36.0452 36.5596 36.8961 37.5130 37.7937 40.3994 41.4042 45.0855 45.9240 46.0938 46.9769 47.3186 47.7048 47.8479 47.9248 48.0048 48.2568 48.4024 48.6304 48.7447 49.0151 49.1710 49.4991 51.5709 52.1192 52.6171 53.3755 54.8226 56.7915 59.9854 64.8421 64.9283 66.7300 67.1322 68.7859 69.5090 69.9315 72.1951 72.4792 74.7913 76.0327 79.9437 82.0488 87.7652 88.8568 88.9092 270.1654 687.2732 689.6687 694.5314 698.2530 890.5562 891.0932 899.0745 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 0.695103 -0.399929 -0.398034 -0.395957 -0.816965 0.527928 0.529164 0.475368 -0.901142 0.476938 -0.856885 0.485801 0.480252 0.486452 -0.864200 0.476106 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 4.3049 9.3999 9.3980 9.3960 8.8170 0.4721 0.4708 0.5246 8.9011 0.5231 8.8569 0.5142 0.5197 0.5135 8.8642 0.5239 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 0.6951 -0.3999 -0.3980 -0.3960 -0.8170 0.5279 0.5292 0.4754 -0.9011 0.4769 -0.8569 0.4858 0.4803 0.4865 -0.8642 0.4761 3.6826 1.0013 0.9983 1.0014 1.8186 0.7421 0.7399 0.7603 1.6738 0.7579 1.7259 0.7495 0.7937 0.7484 1.6986 0.7594 3.6826 1.0013 0.9983 1.0014 1.8186 0.7421 0.7399 0.7603 1.6738 0.7579 1.7259 0.7495 0.7937 0.7484 1.6986 0.7594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9613 0.9625 0.9647 0.7400 0.5350 0.4914 0.2014 0.2435 0.7567 0.7571 0.6316 0.7484 0.7485 0.1610 0.7561 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005179401 -629.100699586574 -4.66782 5.04349 0.37566 11.85125 -9.76087 2.09038 2.17889 -0.62873 1.55016 2.62942 6.68344 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:.5588,-.9533,-.2145;.1708,-1.0669,1.1168;1.8578,-1.4121,-.3799;-.326,-1.6399,-1.033;.538,.4912,-.6516;1.3364,1.0424,-.3442;-.3411,1.0234,-.4735;-2.8167,-.5554,1.2871;-1.5782,1.7607,-.2508;-1.4455,2.3231,.521;2.5786,1.8456,.0789;3.3293,1.4314,-.3632;-2.2371,1.0794,.0353;2.7275,1.6752,1.0165;-3.2541,-.1946,.5081;-3.1128,-.8652,-.169; 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 445.7510842733 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 2.158e-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 0.015 sec Total time needed 0.114 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:.5588,-.9533,-.2145;.1708,-1.0669,1.1168;1.8578,-1.4121,-.3799;-.326,-1.6399,-1.033;.538,.4912,-.6516;1.3364,1.0424,-.3442;-.3411,1.0234,-.4735;-2.8167,-.5554,1.2871;-1.5782,1.7607,-.2508;-1.4455,2.3231,.521;2.5786,1.8456,.0789;3.3293,1.4314,-.3632;-2.2371,1.0794,.0353;2.7275,1.6752,1.0165;-3.2541,-.1946,.5081;-3.1128,-.8652,-.169; 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 1152 GEPOL Volume 826.1467 GEPOL Surface-area 630.8964 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -629.14659522 445.75108427 -1074.89767950 -1761.60244806 686.70476856 -0.06223269 -1254.46524414 625.31864891 2.00612159 36.000039211799 36.000039211799 72.000078423598 -39.212469679685 -3.290216717724 -42.502686397410 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 -681.5605 -681.5410 -681.5306 -531.2024 -531.0072 -530.6810 -530.6410 -192.1841 -35.6222 -34.3252 -34.2688 -31.5534 -30.9044 -30.6901 -30.2745 -17.6506 -17.4619 -16.5149 -16.3623 -16.2147 -15.9593 -15.2468 -14.9892 -13.4956 -13.0767 -12.9048 -12.7059 -12.5824 -12.4022 -12.0527 -11.8996 -11.4540 -11.3185 -10.7352 -10.5174 -10.3882 3.2072 3.6407 4.8430 5.7900 6.0849 6.5480 7.0796 7.6440 7.7602 8.5887 9.9197 10.1976 11.2765 12.9824 13.6841 14.9818 22.0259 22.4291 22.8722 23.4274 24.8186 25.0432 25.3611 26.1420 26.5469 27.1084 27.9957 28.4852 29.3327 29.9475 30.2398 30.9092 31.2773 31.5226 31.8157 32.0472 32.4548 32.5814 32.9865 33.4972 33.6491 33.9811 34.6907 35.0536 35.1626 35.6286 36.0453 36.5595 36.8959 37.5128 37.7937 40.3998 41.4046 45.0856 45.9240 46.0939 46.9770 47.3180 47.7047 47.8473 47.9249 48.0043 48.2576 48.4026 48.6299 48.7453 49.0152 49.1713 49.4988 51.5708 52.1197 52.6174 53.3754 54.8224 56.7918 59.9860 64.8413 64.9288 66.7302 67.1324 68.7856 69.5091 69.9317 72.1941 72.4799 74.7911 76.0332 79.9443 82.0494 87.7652 88.8567 88.9092 270.1655 687.2740 689.6674 694.5304 698.2557 890.5562 891.0925 899.0743 -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 0.695108 -0.399922 -0.398036 -0.395945 -0.816928 0.527925 0.529151 0.475353 -0.901155 0.476915 -0.856916 0.485803 0.480240 0.486476 -0.864177 0.476109 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 4.3049 9.3999 9.3980 9.3959 8.8169 0.4721 0.4708 0.5246 8.9012 0.5231 8.8569 0.5142 0.5198 0.5135 8.8642 0.5239 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 0.6951 -0.3999 -0.3980 -0.3959 -0.8169 0.5279 0.5292 0.4754 -0.9012 0.4769 -0.8569 0.4858 0.4802 0.4865 -0.8642 0.4761 3.6825 1.0014 0.9983 1.0014 1.8186 0.7421 0.7399 0.7604 1.6738 0.7579 1.7259 0.7494 0.7937 0.7484 1.6987 0.7594 3.6825 1.0014 0.9983 1.0014 1.8186 0.7421 0.7399 0.7604 1.6738 0.7579 1.7259 0.7494 0.7937 0.7484 1.6987 0.7594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9613 0.9625 0.9647 0.7400 0.5350 0.4915 0.2014 0.2435 0.7567 0.7572 0.6316 0.7484 0.7485 0.1610 0.7561 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005179401 -629.100703554427 -4.66782 5.04373 0.37591 11.85125 -9.76103 2.09021 2.17889 -0.62874 1.55015 2.62931 6.68317