Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9313,-1.7272,.2156;.2925,-1.0714,-.8459;.2083,-2.858,.5685;2.2314,-2.0579,-.139;.998,-.83,1.4205;.0536,-.5096,1.7383;1.5485,.0437,1.2787;-.5631,2.3165,.0062;-1.7619,1.6601,-1.6119;2.1674,1.3682,1.0795;1.3592,1.9228,1.0548;-1.234,.0841,2.0805;-1.8673,-.3188,1.4506;2.4999,1.3486,.1536;-1.0838,.9969,1.7489;-.3776,2.4431,.9719;-.668,3.3349,1.1885;-.813,1.9263,-1.6108;-.3313,1.0938,-1.6849;-2.896,-1.057,.1795;-3.6393,-1.5613,.5296;-2.3586,-1.7008,-.2965;3.0317,1.1555,-1.5064;2.2064,1.0579,-1.9949;3.408,.2685,-1.5115;-3.4118,1.1329,-1.4764;-3.2977,.3388,-.9211;-3.8265,1.7757,-.8914; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.3014221402 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 1.995e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9313,-1.7272,.2156;.2925,-1.0714,-.8459;.2083,-2.858,.5685;2.2314,-2.0579,-.139;.998,-.83,1.4205;.0536,-.5096,1.7383;1.5485,.0437,1.2787;-.5631,2.3165,.0062;-1.7619,1.6601,-1.6119;2.1674,1.3682,1.0795;1.3592,1.9228,1.0548;-1.234,.0841,2.0805;-1.8673,-.3188,1.4506;2.4999,1.3486,.1536;-1.0838,.9969,1.7489;-.3776,2.4431,.9719;-.668,3.3349,1.1885;-.813,1.9263,-1.6108;-.3313,1.0938,-1.6849;-2.896,-1.057,.1795;-3.6393,-1.5613,.5296;-2.3586,-1.7008,-.2965;3.0317,1.1555,-1.5064;2.2064,1.0579,-1.9949;3.408,.2685,-1.5115;-3.4118,1.1329,-1.4764;-3.2977,.3388,-.9211;-3.8265,1.7757,-.8914; 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 1998 GEPOL Volume 1273.7352 GEPOL Surface-area 958.2764 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31100716 938.30142214 -1872.61242930 -3164.32831707 1291.71588777 -0.08732061 -1862.81491730 928.50391014 2.00625425 56.000053128024 56.000053128024 112.000106256048 -59.249372724878 -5.081053513605 -64.330426238484 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6013 -681.5679 -681.5452 -531.0605 -530.9631 -530.6082 -530.3742 -530.3452 -530.2946 -530.2116 -530.1436 -192.1749 -35.6149 -34.3196 -34.2685 -31.3876 -30.9048 -30.6190 -30.4671 -30.2727 -30.1733 -29.8987 -29.7140 -17.5695 -17.0543 -16.5182 -16.3984 -16.1950 -16.1177 -16.0847 -15.9926 -15.9348 -15.7910 -15.2284 -14.9234 -13.5523 -13.2666 -13.1886 -12.9517 -12.7801 -12.6974 -12.4276 -12.2866 -12.1809 -12.0455 -11.8917 -11.7121 -11.4710 -11.3476 -10.6714 -10.3943 -10.2449 -10.2210 -10.1577 -10.1124 -9.9822 2.4993 3.3323 4.1608 4.5792 4.9999 5.6945 5.9188 6.5730 6.8960 7.0089 7.6378 7.7557 8.1134 8.5505 8.9667 9.1369 9.2563 9.7245 10.0139 10.6541 11.4531 13.0280 13.8955 15.0321 22.0503 22.1993 22.5065 22.8563 23.3918 23.6003 24.0125 24.3775 24.7395 25.2518 25.4712 25.6578 25.7392 26.2170 26.4481 26.9327 27.0635 27.3931 27.7298 27.9134 28.1281 29.2364 29.4739 29.8605 30.1761 30.3897 30.5824 30.9970 31.1381 31.3487 31.3999 31.6918 31.8677 32.3320 32.5705 32.8676 33.0787 33.2731 33.3814 33.6780 33.9560 34.5254 34.7196 35.0749 35.3426 36.2026 36.3110 36.4508 36.6693 37.1019 37.1958 37.7191 38.0568 39.1710 40.5026 41.2954 41.8775 45.3568 46.0390 46.2317 47.1767 47.4363 47.6102 47.6300 47.7128 47.8805 47.9781 48.1797 48.2266 48.3203 48.3877 48.4229 48.5366 48.5731 48.6641 48.7367 48.7830 48.8540 48.9170 49.0099 49.0292 49.4721 49.8130 50.5993 51.2129 51.9252 52.3926 52.6909 52.9463 53.3323 54.1794 54.6492 54.8643 56.3939 57.5705 60.4753 64.8372 65.0576 67.2767 67.3442 67.9706 68.4207 69.2571 69.3841 69.7352 70.4388 70.6099 72.4647 72.5529 74.0531 74.6303 74.9371 75.0684 75.2880 75.9121 80.0098 82.6713 88.1618 88.8620 88.9830 270.2828 687.1924 688.1505 689.3910 693.4068 694.4338 695.7018 696.1445 699.0221 890.5874 891.6264 899.5675 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697650 -0.408429 -0.396343 -0.394596 -0.818334 0.519860 0.517977 0.471363 0.461995 -0.933844 0.466342 -0.930724 0.474229 0.469038 0.468752 -0.899340 0.470775 -0.918975 0.456556 -0.849457 0.486241 0.486243 -0.867860 0.473690 0.473256 -0.904425 0.465736 0.462624 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3024 9.4084 9.3963 9.3946 8.8183 0.4801 0.4820 0.5286 0.5380 8.9338 0.5337 8.9307 0.5258 0.5310 0.5312 8.8993 0.5292 8.9190 0.5434 8.8495 0.5138 0.5138 8.8679 0.5263 0.5267 8.9044 0.5343 0.5374 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6976 -0.4084 -0.3963 -0.3946 -0.8183 0.5199 0.5180 0.4714 0.4620 -0.9338 0.4663 -0.9307 0.4742 0.4690 0.4688 -0.8993 0.4708 -0.9190 0.4566 -0.8495 0.4862 0.4862 -0.8679 0.4737 0.4733 -0.9044 0.4657 0.4626 3.6776 0.9928 1.0011 1.0045 1.8153 0.7491 0.7533 0.8031 0.8140 1.6372 0.8055 1.6431 0.7967 0.8054 0.8041 1.6905 0.7639 1.6268 0.7878 1.7568 0.7484 0.7518 1.6895 0.7626 0.7628 1.6435 0.8023 0.7702 3.6776 0.9928 1.0011 1.0045 1.8153 0.7491 0.7533 0.8031 0.8140 1.6372 0.8055 1.6431 0.7967 0.8054 0.8041 1.6905 0.7639 1.6268 0.7878 1.7568 0.7484 0.7518 1.6895 0.7626 0.7628 1.6435 0.8023 0.7702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9170 0.9632 0.9654 0.7626 0.4947 0.4979 0.2521 0.2519 0.6222 0.1768 0.6549 0.1596 0.6718 0.6554 0.1312 0.6680 0.6638 0.1259 0.1488 0.1376 0.7615 0.7563 0.7473 0.7379 0.1166 0.7570 0.7580 0.6844 0.7719 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 8 25 9 10 9 13 10 15 11 12 11 14 12 19 13 22 14 15 15 16 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011664341 -934.229186191452 -11.79242 8.30111 -3.49131 19.39873 -17.66546 1.73327 -0.24209 -0.24164 -0.48372 3.92778 9.98363 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9243,-1.7229,.2035;.2842,-1.0655,-.855;.2031,-2.8552,.5553;2.222,-2.0506,-.1579;.9935,-.8315,1.4124;.0522,-.5095,1.736;1.5452,.0426,1.2743;-.5597,2.3178,.0043;-1.7565,1.6516,-1.6131;2.1666,1.368,1.0849;1.3595,1.9236,1.0574;-1.2334,.0901,2.0842;-1.8717,-.3123,1.4587;2.5025,1.3502,.1599;-1.0826,1.0018,1.7501;-.378,2.4459,.9701;-.6683,3.3382,1.1834;-.8096,1.9233,-1.6109;-.3238,1.0942,-1.6786;-2.8962,-1.0578,.1878;-3.6359,-1.5693,.5341;-2.3489,-1.6967,-.2829;3.0307,1.1529,-1.5012;2.2035,1.0576,-1.9858;3.4029,.2644,-1.5026;-3.4054,1.1228,-1.4783;-3.2947,.3324,-.9173;-3.8191,1.7701,-.8983; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.9700687362 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 1.996e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.042 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9243,-1.7229,.2035;.2842,-1.0655,-.855;.2031,-2.8552,.5553;2.222,-2.0506,-.1579;.9935,-.8315,1.4124;.0522,-.5095,1.736;1.5452,.0426,1.2743;-.5597,2.3178,.0043;-1.7565,1.6516,-1.6131;2.1666,1.368,1.0849;1.3595,1.9236,1.0574;-1.2334,.0901,2.0842;-1.8717,-.3123,1.4587;2.5025,1.3502,.1599;-1.0826,1.0018,1.7501;-.378,2.4459,.9701;-.6683,3.3382,1.1834;-.8096,1.9233,-1.6109;-.3238,1.0942,-1.6786;-2.8962,-1.0578,.1878;-3.6359,-1.5693,.5341;-2.3489,-1.6967,-.2829;3.0307,1.1529,-1.5012;2.2035,1.0576,-1.9858;3.4029,.2644,-1.5026;-3.4054,1.1228,-1.4783;-3.2947,.3324,-.9173;-3.8191,1.7701,-.8983; 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 1993 GEPOL Volume 1273.1997 GEPOL Surface-area 956.6979 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31116669 938.97006874 -1873.28123542 -3165.62099197 1292.33975654 -0.08698813 -1862.82863874 928.51747205 2.00623973 56.000048822396 56.000048822396 112.000097644792 -59.250994233303 -5.081232668462 -64.332226901765 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6185 -681.5704 -681.5433 -531.0655 -530.9568 -530.6018 -530.3712 -530.3410 -530.2970 -530.2098 -530.1411 -192.1710 -35.6263 -34.3248 -34.2774 -31.3881 -30.9086 -30.6217 -30.4738 -30.2729 -30.1749 -29.9033 -29.7197 -17.5771 -17.0491 -16.5247 -16.3970 -16.2014 -16.1195 -16.0871 -15.9951 -15.9407 -15.7995 -15.2349 -14.9300 -13.5519 -13.2683 -13.1933 -12.9574 -12.7830 -12.6988 -12.4291 -12.2874 -12.1842 -12.0487 -11.8927 -11.7138 -11.4735 -11.3545 -10.6711 -10.3946 -10.2444 -10.2203 -10.1588 -10.1141 -9.9833 2.5018 3.3359 4.1650 4.5843 5.0084 5.6946 5.9223 6.5731 6.9192 7.0211 7.6498 7.7596 8.1308 8.5692 8.9842 9.1334 9.2562 9.7346 9.9957 10.6624 11.4608 13.0420 13.9314 15.0580 22.0544 22.2032 22.5121 22.8549 23.3937 23.6020 24.0100 24.3754 24.7453 25.2583 25.4702 25.6592 25.7538 26.2230 26.4525 26.9410 27.0675 27.3941 27.7405 27.9143 28.1270 29.2366 29.4774 29.8566 30.1887 30.3958 30.5787 30.9966 31.1185 31.3487 31.3937 31.7000 31.8812 32.3523 32.5678 32.8826 33.0783 33.2820 33.3722 33.6827 33.9701 34.5275 34.7302 35.0773 35.3507 36.2274 36.3243 36.4781 36.6780 37.1036 37.2261 37.7552 38.0851 39.1834 40.5587 41.3584 41.8844 45.3412 46.1104 46.2428 47.1816 47.4438 47.6145 47.6277 47.7147 47.8836 47.9787 48.1780 48.2281 48.3208 48.3860 48.4199 48.5313 48.5706 48.6634 48.7417 48.7865 48.8566 48.9137 49.0141 49.0695 49.4717 49.8369 50.6016 51.2066 51.9326 52.3914 52.6879 52.9424 53.3204 54.1812 54.6451 54.8729 56.4271 57.5559 60.4982 64.8502 65.0729 67.3011 67.3640 68.0058 68.4750 69.2669 69.3805 69.7379 70.4287 70.6205 72.4897 72.5688 74.0796 74.6076 74.9213 75.1194 75.3062 75.8875 79.9693 82.6853 88.1823 88.9121 88.9938 270.3124 687.2108 688.1811 689.4027 693.4152 694.4288 695.7221 696.1282 699.0061 890.6070 891.6573 899.5869 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696972 -0.407788 -0.396484 -0.393491 -0.818123 0.519701 0.517887 0.471349 0.461946 -0.933489 0.466321 -0.930745 0.474008 0.468962 0.468710 -0.899416 0.470766 -0.919424 0.456607 -0.849664 0.486272 0.486254 -0.867990 0.473727 0.473232 -0.904543 0.465895 0.462550 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3030 9.4078 9.3965 9.3935 8.8181 0.4803 0.4821 0.5287 0.5381 8.9335 0.5337 8.9307 0.5260 0.5310 0.5313 8.8994 0.5292 8.9194 0.5434 8.8497 0.5137 0.5137 8.8680 0.5263 0.5268 8.9045 0.5341 0.5375 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6970 -0.4078 -0.3965 -0.3935 -0.8181 0.5197 0.5179 0.4713 0.4619 -0.9335 0.4663 -0.9307 0.4740 0.4690 0.4687 -0.8994 0.4708 -0.9194 0.4566 -0.8497 0.4863 0.4863 -0.8680 0.4737 0.4732 -0.9045 0.4659 0.4625 3.6783 0.9938 1.0007 1.0059 1.8156 0.7495 0.7533 0.8032 0.8142 1.6378 0.8055 1.6431 0.7969 0.8054 0.8041 1.6903 0.7640 1.6263 0.7881 1.7565 0.7484 0.7519 1.6894 0.7627 0.7630 1.6434 0.8022 0.7702 3.6783 0.9938 1.0007 1.0059 1.8156 0.7495 0.7533 0.8032 0.8142 1.6378 0.8055 1.6431 0.7969 0.8054 0.8041 1.6903 0.7640 1.6263 0.7881 1.7565 0.7484 0.7519 1.6894 0.7627 0.7630 1.6434 0.8022 0.7702 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9169 0.9626 0.9666 0.7625 0.4952 0.4978 0.2519 0.2522 0.6222 0.1768 0.6550 0.1597 0.6721 0.6556 0.1309 0.6683 0.6638 0.1258 0.1487 0.1377 0.7616 0.7555 0.7473 0.7374 0.1168 0.7569 0.7578 0.6841 0.7720 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 8 25 9 10 9 13 10 15 11 12 11 14 12 19 13 22 14 15 15 16 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011684750 -934.229211121456 -11.71790 8.25371 -3.46419 19.35978 -17.63063 1.72915 -0.11639 -0.33451 -0.45089 3.89793 9.90776 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8849,-1.6987,.137;.2348,-1.0295,-.9043;.1711,-2.8387,.4818;2.1737,-2.0112,-.2525;.965,-.8352,1.366;.0373,-.5062,1.7136;1.5257,.0386,1.2541;-.5578,2.3206,-.0006;-1.7253,1.6259,-1.6149;2.1639,1.364,1.1115;1.3625,1.9269,1.0853;-1.2309,.1242,2.1083;-1.8849,-.2765,1.4977;2.5012,1.3567,.1867;-1.0746,1.031,1.7632;-.374,2.463,.9616;-.6667,3.3573,1.1615;-.781,1.9039,-1.612;-.2907,1.0792,-1.6593;-2.8893,-1.0615,.2346;-3.6174,-1.5958,.5703;-2.3085,-1.6854,-.2161;3.0235,1.1409,-1.47;2.1906,1.0515,-1.9433;3.3842,.248,-1.4575;-3.3666,1.0708,-1.4904;-3.2628,.2871,-.918;-3.7816,1.7245,-.9204; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.6488574622 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 1.993e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8849,-1.6987,.137;.2348,-1.0295,-.9043;.1711,-2.8387,.4818;2.1737,-2.0112,-.2525;.965,-.8352,1.366;.0373,-.5062,1.7136;1.5257,.0386,1.2541;-.5578,2.3206,-.0006;-1.7253,1.6259,-1.6149;2.1639,1.364,1.1115;1.3625,1.9269,1.0853;-1.2309,.1242,2.1083;-1.8849,-.2765,1.4977;2.5012,1.3567,.1867;-1.0746,1.031,1.7632;-.374,2.463,.9616;-.6667,3.3573,1.1615;-.781,1.9039,-1.612;-.2907,1.0792,-1.6593;-2.8893,-1.0615,.2346;-3.6174,-1.5958,.5703;-2.3085,-1.6854,-.2161;3.0235,1.1409,-1.47;2.1906,1.0515,-1.9433;3.3842,.248,-1.4575;-3.3666,1.0708,-1.4904;-3.2628,.2871,-.918;-3.7816,1.7245,-.9204; 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 1989 GEPOL Volume 1271.5856 GEPOL Surface-area 947.6105 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -934.31194766 942.64885746 -1876.96080512 -3172.79215011 1295.83134499 -0.08549098 -1862.85450542 928.54255776 2.00621338 56.000040433514 56.000040433514 112.000080867029 -59.253586978440 -5.081760806812 -64.335347785253 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6809 -681.6015 -681.5441 -531.0988 -530.9553 -530.6087 -530.3433 -530.3345 -530.3027 -530.2002 -530.1326 -192.1797 -35.6768 -34.3611 -34.3168 -31.3974 -30.9118 -30.6365 -30.4826 -30.2655 -30.1740 -29.9091 -29.7265 -17.6223 -17.0278 -16.5408 -16.3880 -16.2304 -16.1266 -16.0905 -15.9990 -15.9605 -15.8099 -15.2680 -14.9638 -13.5453 -13.2794 -13.2183 -12.9870 -12.8030 -12.7089 -12.4420 -12.2837 -12.2030 -12.0633 -11.9079 -11.7153 -11.4986 -11.3808 -10.6670 -10.4033 -10.2373 -10.2170 -10.1627 -10.1082 -9.9848 2.5152 3.3498 4.1742 4.6000 5.0488 5.6874 5.9335 6.5814 6.9896 7.0721 7.6678 7.7802 8.1828 8.6281 9.0359 9.1303 9.2751 9.7542 9.9257 10.7057 11.4693 13.0780 14.0696 15.1339 22.0611 22.2077 22.5319 22.8391 23.3930 23.6245 24.0004 24.3781 24.7455 25.2754 25.4749 25.6380 25.8163 26.2392 26.4651 26.9548 27.0734 27.3789 27.7895 27.9194 28.1180 29.2610 29.4927 29.8552 30.2211 30.4158 30.5747 30.9870 31.0651 31.3584 31.4210 31.7145 31.9185 32.4393 32.5490 32.9419 33.0754 33.3176 33.3543 33.7110 34.0215 34.5431 34.7618 35.0866 35.4235 36.3064 36.4177 36.5651 36.7940 37.0859 37.3554 37.9172 38.2283 39.2641 40.7475 41.7003 41.9397 45.2594 46.2252 46.3068 47.1959 47.4822 47.6163 47.6248 47.7319 47.8954 47.9862 48.1827 48.2399 48.3166 48.3857 48.4229 48.5233 48.5677 48.6672 48.7584 48.8003 48.8707 48.9145 49.0209 49.1838 49.4601 49.9531 50.6373 51.1645 51.9759 52.3793 52.6980 52.9065 53.2683 54.2053 54.6514 54.9315 56.5855 57.5176 60.5177 64.8653 65.1172 67.3399 67.4300 68.0316 68.5069 69.3010 69.3758 69.7269 70.3978 70.6619 72.5241 72.6212 74.1619 74.5582 74.9225 75.1368 75.4134 75.8245 79.8143 82.6967 88.2717 88.9055 89.1463 270.3872 687.2745 688.3045 689.4478 693.4522 694.4023 695.7767 696.1162 698.9673 890.6565 891.7748 899.6648 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697590 -0.405430 -0.397156 -0.389247 -0.817779 0.518357 0.517001 0.471135 0.461540 -0.932318 0.466239 -0.930451 0.473004 0.468831 0.468231 -0.899778 0.470562 -0.922035 0.457282 -0.850850 0.486371 0.486562 -0.868585 0.474371 0.473036 -0.904793 0.466041 0.462269 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3024 9.4054 9.3972 9.3892 8.8178 0.4816 0.4830 0.5289 0.5385 8.9323 0.5338 8.9305 0.5270 0.5312 0.5318 8.8998 0.5294 8.9220 0.5427 8.8509 0.5136 0.5134 8.8686 0.5256 0.5270 8.9048 0.5340 0.5377 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6976 -0.4054 -0.3972 -0.3892 -0.8178 0.5184 0.5170 0.4711 0.4615 -0.9323 0.4662 -0.9305 0.4730 0.4688 0.4682 -0.8998 0.4706 -0.9220 0.4573 -0.8509 0.4864 0.4866 -0.8686 0.4744 0.4730 -0.9048 0.4660 0.4623 3.6765 0.9981 0.9993 1.0115 1.8155 0.7520 0.7543 0.8035 0.8148 1.6401 0.8055 1.6437 0.7975 0.8052 0.8047 1.6893 0.7641 1.6237 0.7898 1.7553 0.7485 0.7525 1.6892 0.7625 0.7641 1.6433 0.8023 0.7703 3.6765 0.9981 0.9993 1.0115 1.8155 0.7520 0.7543 0.8035 0.8148 1.6401 0.8055 1.6437 0.7975 0.8052 0.8047 1.6893 0.7641 1.6237 0.7898 1.7553 0.7485 0.7525 1.6892 0.7625 0.7641 1.6433 0.8023 0.7703 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9139 0.9593 0.9707 0.7608 0.4973 0.4972 0.2521 0.2538 0.6222 0.1773 0.6555 0.1599 0.6735 0.6552 0.1296 0.6696 0.6641 0.1254 0.1492 0.1379 0.7618 0.7505 0.7473 0.7345 0.1177 0.7556 0.7567 0.6834 0.7721 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 8 25 9 10 9 13 10 15 11 12 11 14 12 19 13 22 14 15 15 16 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011798893 -934.229127047055 -11.33481 7.96878 -3.36603 19.11953 -17.44119 1.67833 0.54491 -0.84304 -0.29814 3.77304 9.59031 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8647,-1.6869,.1057;.2065,-1.0056,-.9236;.1519,-2.831,.4404;2.1523,-1.9933,-.294;.9512,-.8365,1.3442;.0298,-.5045,1.7026;1.5182,.0347,1.247;-.5398,2.327,-.0051;-1.7095,1.5998,-1.6208;2.1598,1.3596,1.1236;1.3615,1.9269,1.0907;-1.2307,.1372,2.1178;-1.8934,-.262,1.5161;2.5075,1.3547,.2023;-1.0733,1.0423,1.7685;-.3753,2.4715,.9612;-.6673,3.3683,1.1525;-.7697,1.8941,-1.6137;-.2647,1.0751,-1.6453;-2.8891,-1.0653,.2566;-3.6122,-1.6082,.59;-2.2893,-1.686,-.1748;3.0225,1.1417,-1.4575;2.1845,1.0537,-1.9232;3.3774,.2464,-1.4414;-3.3495,1.044,-1.4966;-3.2509,.2694,-.9103;-3.7669,1.708,-.9389; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 944.1315199222 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 1.989e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.037 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8647,-1.6869,.1057;.2065,-1.0056,-.9236;.1519,-2.831,.4404;2.1523,-1.9933,-.294;.9512,-.8365,1.3442;.0298,-.5045,1.7026;1.5182,.0347,1.247;-.5398,2.327,-.0051;-1.7095,1.5998,-1.6208;2.1598,1.3596,1.1236;1.3615,1.9269,1.0907;-1.2307,.1372,2.1178;-1.8934,-.262,1.5161;2.5075,1.3547,.2023;-1.0733,1.0423,1.7685;-.3753,2.4715,.9612;-.6673,3.3683,1.1525;-.7697,1.8941,-1.6137;-.2647,1.0751,-1.6453;-2.8891,-1.0653,.2566;-3.6122,-1.6082,.59;-2.2893,-1.686,-.1748;3.0225,1.1417,-1.4575;2.1845,1.0537,-1.9232;3.3774,.2464,-1.4414;-3.3495,1.044,-1.4966;-3.2509,.2694,-.9103;-3.7669,1.708,-.9389; 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 1996 GEPOL Volume 1271.3881 GEPOL Surface-area 943.4562 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31234908 944.13151992 -1878.44386901 -3175.68291118 1297.23904217 -0.08464923 -1862.83367071 928.52132163 2.00623683 56.000042389456 56.000042389456 112.000084778912 -59.250893649865 -5.081662428006 -64.332556077871 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6842 -681.6204 -681.5675 -531.1027 -530.9597 -530.6089 -530.3485 -530.3354 -530.3150 -530.2063 -530.1264 -192.2120 -35.6891 -34.3793 -34.3310 -31.4029 -30.9083 -30.6351 -30.4688 -30.2605 -30.1710 -29.9022 -29.7165 -17.6452 -17.0263 -16.5436 -16.3862 -16.2333 -16.1302 -16.0891 -15.9898 -15.9549 -15.7881 -15.2807 -14.9776 -13.5408 -13.2853 -13.2201 -12.9972 -12.8154 -12.7130 -12.4490 -12.2780 -12.2150 -12.0708 -11.9215 -11.7139 -11.5172 -11.3837 -10.6672 -10.4036 -10.2385 -10.2202 -10.1656 -10.1061 -9.9732 2.5145 3.3475 4.1729 4.5974 5.0585 5.6773 5.9368 6.5767 7.0040 7.0902 7.6559 7.7892 8.1947 8.6488 9.0529 9.1239 9.2826 9.7383 9.9095 10.7252 11.4527 13.0611 14.1045 15.1244 22.0487 22.2091 22.5543 22.8355 23.3966 23.6186 23.9855 24.3723 24.7593 25.2829 25.4657 25.6058 25.8551 26.2363 26.4678 26.9602 27.0622 27.3582 27.7929 27.9277 28.1086 29.2615 29.4940 29.8536 30.2431 30.4125 30.5769 30.9592 31.0455 31.3542 31.4486 31.7320 31.9248 32.4571 32.5434 32.9480 33.0807 33.3392 33.3569 33.7563 34.0359 34.5277 34.7351 35.0858 35.4835 36.3007 36.4479 36.5640 36.8504 37.0774 37.4240 38.0079 38.2470 39.3170 40.7937 41.8114 42.0098 45.2370 46.2072 46.2575 47.2016 47.4826 47.6113 47.6279 47.7488 47.9007 47.9897 48.1903 48.2456 48.3260 48.3968 48.4293 48.5239 48.5807 48.6749 48.7554 48.7947 48.8684 48.9169 49.0162 49.1371 49.4514 50.0216 50.6656 51.1588 51.9819 52.3776 52.7066 52.9091 53.2718 54.2025 54.6398 54.9262 56.6329 57.4783 60.4657 64.8552 65.1223 67.3061 67.4091 68.0326 68.5235 69.2510 69.3714 69.6751 70.3412 70.6525 72.5284 72.6007 74.1455 74.5090 74.8700 75.2017 75.2859 75.8191 79.7982 82.6730 88.2886 88.8712 89.1003 270.3512 687.2915 688.3671 689.4597 693.4396 694.3875 695.7905 696.1015 698.9473 890.6337 891.7916 899.6812 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700658 -0.405345 -0.397075 -0.388929 -0.817687 0.517770 0.516951 0.470810 0.460929 -0.931887 0.466140 -0.930630 0.472648 0.468817 0.468176 -0.899839 0.470614 -0.923584 0.457841 -0.851618 0.486429 0.486647 -0.868730 0.474615 0.472772 -0.905034 0.466310 0.462233 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2993 9.4053 9.3971 9.3889 8.8177 0.4822 0.4830 0.5292 0.5391 8.9319 0.5339 8.9306 0.5274 0.5312 0.5318 8.8998 0.5294 8.9236 0.5422 8.8516 0.5136 0.5134 8.8687 0.5254 0.5272 8.9050 0.5337 0.5378 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7007 -0.4053 -0.3971 -0.3889 -0.8177 0.5178 0.5170 0.4708 0.4609 -0.9319 0.4661 -0.9306 0.4726 0.4688 0.4682 -0.8998 0.4706 -0.9236 0.4578 -0.8516 0.4864 0.4866 -0.8687 0.4746 0.4728 -0.9050 0.4663 0.4622 3.6719 0.9993 0.9996 1.0124 1.8155 0.7530 0.7544 0.8039 0.8155 1.6407 0.8055 1.6434 0.7978 0.8052 0.8047 1.6890 0.7641 1.6222 0.7906 1.7544 0.7486 0.7530 1.6893 0.7625 0.7647 1.6431 0.8020 0.7703 3.6719 0.9993 0.9996 1.0124 1.8155 0.7530 0.7544 0.8039 0.8155 1.6407 0.8055 1.6434 0.7978 0.8052 0.8047 1.6890 0.7641 1.6222 0.7906 1.7544 0.7486 0.7530 1.6893 0.7625 0.7647 1.6431 0.8020 0.7703 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9106 0.9579 0.9705 0.7599 0.4985 0.4970 0.2518 0.2542 0.6224 0.1774 0.6559 0.1601 0.6739 0.6551 0.1292 0.6701 0.6642 0.1253 0.1495 0.1379 0.7617 0.7472 0.7473 0.7329 0.1180 0.7550 0.7564 0.6828 0.7722 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 8 25 9 10 9 13 10 15 11 12 11 14 12 19 13 22 14 15 15 16 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011849312 -934.229067090424 -11.10864 7.82779 -3.28085 18.99291 -17.34100 1.65192 0.86056 -1.07699 -0.21643 3.67962 9.35286 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8602,-1.6832,.0997;.1978,-.9979,-.9259;.1478,-2.829,.4284;2.1497,-1.9874,-.3003;.9481,-.8356,1.3397;.0277,-.5039,1.6992;1.5174,.0334,1.2447;-.5454,2.3252,-.0027;-1.7018,1.5941,-1.6222;2.1591,1.356,1.1239;1.3616,1.9246,1.0928;-1.2308,.1383,2.1183;-1.8964,-.2603,1.5201;2.5081,1.3533,.2031;-1.0743,1.0432,1.7685;-.3731,2.4738,.9617;-.6645,3.3709,1.1523;-.7628,1.892,-1.6145;-.2546,1.0737,-1.6402;-2.8924,-1.0676,.2634;-3.6168,-1.6067,.5991;-2.2929,-1.6924,-.1599;3.0264,1.1456,-1.4568;2.1858,1.0606,-1.9196;3.3761,.2482,-1.442;-3.3421,1.036,-1.4997;-3.2476,.2656,-.9072;-3.7643,1.7043,-.9499; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 944.4369166714 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 1.983e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8602,-1.6832,.0997;.1978,-.9979,-.9259;.1478,-2.829,.4284;2.1497,-1.9874,-.3003;.9481,-.8356,1.3397;.0277,-.5039,1.6992;1.5174,.0334,1.2447;-.5454,2.3252,-.0027;-1.7018,1.5941,-1.6222;2.1591,1.356,1.1239;1.3616,1.9246,1.0928;-1.2308,.1383,2.1183;-1.8964,-.2603,1.5201;2.5081,1.3533,.2031;-1.0743,1.0432,1.7685;-.3731,2.4738,.9617;-.6645,3.3709,1.1523;-.7628,1.892,-1.6145;-.2546,1.0737,-1.6402;-2.8924,-1.0676,.2634;-3.6168,-1.6067,.5991;-2.2929,-1.6924,-.1599;3.0264,1.1456,-1.4568;2.1858,1.0606,-1.9196;3.3761,.2482,-1.442;-3.3421,1.036,-1.4997;-3.2476,.2656,-.9072;-3.7643,1.7043,-.9499; 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 1994 GEPOL Volume 1271.2550 GEPOL Surface-area 942.8655 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31244858 944.43691667 -1878.74936525 -3176.28258436 1297.53321911 -0.08458332 -1862.82742029 928.51497172 2.00624382 56.000045865947 56.000045865947 112.000091731895 -59.250328695557 -5.081627884863 -64.331956580420 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6898 -681.6198 -681.5781 -531.1034 -530.9557 -530.6057 -530.3518 -530.3319 -530.3156 -530.2006 -530.1143 -192.2187 -35.6846 -34.3794 -34.3321 -31.4116 -30.9172 -30.6325 -30.4622 -30.2596 -30.1706 -29.8998 -29.7112 -17.6496 -17.0406 -16.5507 -16.3893 -16.2263 -16.1250 -16.0919 -15.9896 -15.9546 -15.7753 -15.2807 -14.9779 -13.5388 -13.2876 -13.2168 -12.9947 -12.8177 -12.7134 -12.4543 -12.2746 -12.2176 -12.0687 -11.9245 -11.7139 -11.5222 -11.3847 -10.6696 -10.4015 -10.2379 -10.2199 -10.1676 -10.1016 -9.9702 2.5169 3.3480 4.1732 4.5961 5.0627 5.6793 5.9425 6.5771 7.0017 7.0916 7.6507 7.7894 8.1970 8.6567 9.0598 9.1253 9.2826 9.7337 9.9249 10.7361 11.4513 13.0461 14.0979 15.1061 22.0402 22.2069 22.5569 22.8378 23.3921 23.6215 23.9807 24.3795 24.7589 25.2844 25.4771 25.5943 25.8551 26.2368 26.4744 26.9601 27.0619 27.3552 27.7930 27.9369 28.1148 29.2551 29.4980 29.8630 30.2362 30.4094 30.5890 30.9570 31.0440 31.3568 31.4602 31.7370 31.9210 32.4539 32.5468 32.9510 33.0819 33.3481 33.3627 33.7726 34.0288 34.5203 34.7157 35.0899 35.4996 36.2985 36.4538 36.5624 36.8506 37.0782 37.4405 38.0315 38.2258 39.3257 40.7954 41.8235 42.0499 45.2414 46.1911 46.2109 47.2032 47.4832 47.6099 47.6267 47.7487 47.9003 47.9868 48.1947 48.2459 48.3292 48.4086 48.4367 48.5258 48.5826 48.6787 48.7530 48.7910 48.8668 48.9196 49.0189 49.0921 49.4566 50.0356 50.6857 51.1632 51.9819 52.3859 52.7077 52.9199 53.2835 54.2155 54.6380 54.9232 56.6211 57.4675 60.4539 64.8826 65.1171 67.2772 67.3947 68.0398 68.5112 69.2448 69.3781 69.6681 70.3350 70.6484 72.5091 72.6286 74.1382 74.5090 74.8847 75.1366 75.2668 75.8547 79.8797 82.6719 88.2777 88.8786 89.0333 270.3299 687.2985 688.3861 689.4688 693.4463 694.3909 695.8024 696.1037 698.9603 890.6064 891.7775 899.6674 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.702493 -0.406148 -0.396696 -0.389960 -0.817821 0.517864 0.517267 0.470500 0.460705 -0.931948 0.466203 -0.930513 0.472675 0.468778 0.468156 -0.899648 0.470593 -0.923750 0.457874 -0.851723 0.486375 0.486592 -0.868593 0.474576 0.472622 -0.904963 0.466322 0.462169 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2975 9.4061 9.3967 9.3900 8.8178 0.4821 0.4827 0.5295 0.5393 8.9319 0.5338 8.9305 0.5273 0.5312 0.5318 8.8996 0.5294 8.9237 0.5421 8.8517 0.5136 0.5134 8.8686 0.5254 0.5274 8.9050 0.5337 0.5378 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7025 -0.4061 -0.3967 -0.3900 -0.8178 0.5179 0.5173 0.4705 0.4607 -0.9319 0.4662 -0.9305 0.4727 0.4688 0.4682 -0.8996 0.4706 -0.9237 0.4579 -0.8517 0.4864 0.4866 -0.8686 0.4746 0.4726 -0.9050 0.4663 0.4622 3.6695 0.9986 1.0003 1.0112 1.8151 0.7530 0.7541 0.8042 0.8157 1.6405 0.8055 1.6435 0.7978 0.8054 0.8047 1.6891 0.7641 1.6221 0.7910 1.7541 0.7486 0.7531 1.6895 0.7625 0.7649 1.6431 0.8020 0.7704 3.6695 0.9986 1.0003 1.0112 1.8151 0.7530 0.7541 0.8042 0.8157 1.6405 0.8055 1.6435 0.7978 0.8054 0.8047 1.6891 0.7641 1.6221 0.7910 1.7541 0.7486 0.7531 1.6895 0.7625 0.7649 1.6431 0.8020 0.7704 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9089 0.9583 0.9690 0.7603 0.4985 0.4965 0.2518 0.2544 0.6227 0.1775 0.6562 0.1600 0.6737 0.6550 0.1293 0.6702 0.6644 0.1253 0.1496 0.1376 0.7617 0.7463 0.7474 0.7329 0.1179 0.7550 0.7565 0.6829 0.7722 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 8 25 9 10 9 13 10 15 11 12 11 14 12 19 13 22 14 15 15 16 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011859111 -934.229080031682 -11.07780 7.78592 -3.29188 18.95387 -17.30698 1.64688 0.93223 -1.11677 -0.18453 3.68548 9.36774 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8602,-1.6832,.0997;.1978,-.9979,-.9259;.1478,-2.829,.4284;2.1497,-1.9874,-.3003;.9481,-.8356,1.3397;.0277,-.5039,1.6992;1.5174,.0334,1.2447;-.5454,2.3252,-.0027;-1.7018,1.5941,-1.6222;2.1591,1.356,1.1239;1.3616,1.9246,1.0928;-1.2308,.1383,2.1183;-1.8964,-.2603,1.5201;2.5081,1.3533,.2031;-1.0743,1.0432,1.7685;-.3731,2.4738,.9617;-.6645,3.3709,1.1523;-.7628,1.892,-1.6145;-.2546,1.0737,-1.6402;-2.8924,-1.0676,.2634;-3.6168,-1.6067,.5991;-2.2929,-1.6924,-.1599;3.0264,1.1456,-1.4568;2.1858,1.0606,-1.9196;3.3761,.2482,-1.442;-3.3421,1.036,-1.4997;-3.2476,.2656,-.9072;-3.7643,1.7043,-.9499; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 944.4369166714 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 1.983e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8602,-1.6832,.0997;.1978,-.9979,-.9259;.1478,-2.829,.4284;2.1497,-1.9874,-.3003;.9481,-.8356,1.3397;.0277,-.5039,1.6992;1.5174,.0334,1.2447;-.5454,2.3252,-.0027;-1.7018,1.5941,-1.6222;2.1591,1.356,1.1239;1.3616,1.9246,1.0928;-1.2308,.1383,2.1183;-1.8964,-.2603,1.5201;2.5081,1.3533,.2031;-1.0743,1.0432,1.7685;-.3731,2.4738,.9617;-.6645,3.3709,1.1523;-.7628,1.892,-1.6145;-.2546,1.0737,-1.6402;-2.8924,-1.0676,.2634;-3.6168,-1.6067,.5991;-2.2929,-1.6924,-.1599;3.0264,1.1456,-1.4568;2.1858,1.0606,-1.9196;3.3761,.2482,-1.442;-3.3421,1.036,-1.4997;-3.2476,.2656,-.9072;-3.7643,1.7043,-.9499; 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 1994 GEPOL Volume 1271.2550 GEPOL Surface-area 942.8655 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31246446 944.43691667 -1878.74938113 -3176.28369935 1297.53431823 -0.08458509 -1862.82852637 928.51606191 2.00624265 56.000045865184 56.000045865184 112.000091730367 -59.250358617824 -5.081629692007 -64.331988309831 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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