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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.612,.4348,.032;1.822,-.3708,1.1492;.7174,1.4594,.3348;2.8152,.9682,-.4123;1.0533,-.4233,-1.073;.5337,-1.2732,-.7763;.4403,.0765,-1.7471;-2.0752,1.9126,-.3614;-1.8874,-.7406,1.4593;-.9813,.7269,2.759;-.5136,.7338,-2.6504;-.1405,1.5793,-2.9199;-.2986,-2.442,-.4419;-1.102,-2.0263,-.0432;-1.2782,.9607,-2.0609;.1298,-2.9108,.2785;-2.313,-1.035,.6199;-3.12,-1.4924,.876;-2.4945,1.2573,-.9223;-2.5058,.4486,-.3723;-.9693,-.2288,2.814;-.0702,-.4614,2.5665; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 682.7028446985 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 2.127e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.612,.4348,.032;1.822,-.3708,1.1492;.7174,1.4594,.3348;2.8152,.9682,-.4123;1.0533,-.4233,-1.073;.5337,-1.2732,-.7763;.4403,.0765,-1.7471;-2.0752,1.9126,-.3614;-1.8874,-.7406,1.4593;-.9813,.7269,2.759;-.5136,.7338,-2.6504;-.1405,1.5793,-2.9199;-.2986,-2.442,-.4419;-1.102,-2.0263,-.0432;-1.2782,.9607,-2.0609;.1298,-2.9108,.2785;-2.313,-1.035,.6199;-3.12,-1.4924,.876;-2.4945,1.2573,-.9223;-2.5058,.4486,-.3723;-.9693,-.2288,2.814;-.0702,-.4614,2.5665; 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 1565 GEPOL Volume 1048.0203 GEPOL Surface-area 785.2714 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73222104 682.70284470 -1464.43506574 -2444.02952543 979.59445969 -0.06991179 -1558.67653638 776.94431533 2.00616248 45.999912082214 45.999912082214 91.999824164428 -49.235327299182 -4.187531155197 -53.422858454380 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7004 -681.5626 -681.5031 -531.0917 -530.6255 -530.6128 -530.5772 -530.5617 -530.2597 -192.2147 -35.6391 -34.3629 -34.2617 -31.4410 -30.8404 -30.6393 -30.4932 -30.1406 -29.9988 -17.6467 -17.2022 -16.5066 -16.3175 -16.2645 -16.2434 -16.0310 -15.9514 -15.2509 -14.9866 -13.5305 -13.3240 -12.9895 -12.8886 -12.6733 -12.5353 -12.3841 -12.1731 -11.9269 -11.8257 -11.4864 -11.2667 -10.5089 -10.4441 -10.4118 -10.3404 -10.1341 2.8035 4.0137 4.4107 4.7058 5.3908 6.2397 6.6797 7.0432 7.4698 7.8343 8.1870 8.5480 9.0698 9.3245 9.9856 10.4060 11.3760 13.2299 13.7267 14.9911 21.6169 22.6520 22.8891 23.2819 23.5677 24.0829 24.6041 24.8339 25.1483 25.5876 26.1311 26.6037 26.9480 27.5829 27.8917 28.2010 28.8124 29.5477 29.7864 29.9197 30.5534 30.7952 31.3982 31.5951 31.9520 32.1191 32.3084 32.4975 32.6833 33.0712 33.3752 33.5962 34.0464 34.1128 34.5146 34.9836 35.4273 35.9179 36.2195 36.3575 36.8630 37.4238 37.5923 37.8819 40.0646 40.9596 41.1938 45.0455 45.6879 45.7070 47.3299 47.6178 47.6629 47.7881 48.0017 48.0559 48.1463 48.1893 48.3004 48.3689 48.4970 48.6012 48.8442 48.9505 49.0672 49.0872 49.8023 49.8709 51.0383 51.4900 51.7933 52.4838 52.9478 53.3201 54.3257 54.9200 56.2923 60.2290 65.2403 66.1290 67.1625 67.6675 68.7893 69.2733 69.5832 70.0826 70.3206 72.6564 73.6402 74.3630 74.7904 75.0272 76.6548 80.3474 82.2102 87.8525 88.7834 88.8774 270.1076 687.2728 689.9350 691.7285 695.4015 695.6984 698.7893 890.4034 890.9933 899.0655 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.702624 -0.403096 -0.403307 -0.392124 -0.821043 0.524228 0.525552 0.461649 0.479049 0.473002 -0.903124 0.475554 -0.899716 0.480402 0.474953 0.475590 -0.890433 0.477002 -0.905310 0.468409 -0.871298 0.471437 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2974 9.4031 9.4033 9.3921 8.8210 0.4758 0.4744 0.5384 0.5210 0.5270 8.9031 0.5244 8.8997 0.5196 0.5250 0.5244 8.8904 0.5230 8.9053 0.5316 8.8713 0.5286 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7026 -0.4031 -0.4033 -0.3921 -0.8210 0.5242 0.5256 0.4616 0.4790 0.4730 -0.9031 0.4756 -0.8997 0.4804 0.4750 0.4756 -0.8904 0.4770 -0.9053 0.4684 -0.8713 0.4714 3.6712 0.9970 0.9978 1.0079 1.8104 0.7463 0.7442 0.7736 0.7924 0.7619 1.6698 0.7593 1.6767 0.7930 0.8017 0.7601 1.7121 0.7577 1.6478 0.8021 1.6876 0.7756 3.6712 0.9970 0.9978 1.0079 1.8104 0.7463 0.7442 0.7736 0.7924 0.7619 1.6698 0.7593 1.6767 0.7930 0.8017 0.7601 1.7121 0.7577 1.6478 0.8021 1.6876 0.7756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9255 0.9498 0.9793 0.7529 0.5007 0.5011 0.2408 0.2391 0.7686 0.6312 0.1577 0.7604 0.7584 0.6265 0.6353 0.7577 0.1552 0.1730 0.7560 0.1289 0.6734 0.7415 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 16 19 18 19 20 21 -0.008551910 -781.667005740501 -18.39155 15.57310 -2.81845 -5.54980 5.00582 -0.54398 -1.09167 2.38099 1.28933 3.14673 7.99835 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.615,.4341,.0317;1.8279,-.3737,1.1465;.7247,1.4589,.3408;2.8168,.9651,-.4179;1.0515,-.423,-1.0706;.5322,-1.2719,-.7747;.44,.0779,-1.7458;-2.0829,1.9168,-.3553;-1.8877,-.7478,1.4579;-.9849,.7308,2.7584;-.5141,.7355,-2.6505;-.1398,1.5825,-2.9177;-.2978,-2.4422,-.4372;-1.1027,-2.0254,-.0426;-1.2801,.9606,-2.0612;.1312,-2.9073,.2894;-2.3173,-1.0357,.6172;-3.1245,-1.4937,.8739;-2.4943,1.2572,-.9228;-2.5027,.4447,-.3767;-.9688,-.2304,2.8078;-.0673,-.4595,2.5574; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 682.6218491896 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 2.124e-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 0.008 sec Total time needed 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.615,.4341,.0317;1.8279,-.3737,1.1465;.7247,1.4589,.3408;2.8168,.9651,-.4179;1.0515,-.423,-1.0706;.5322,-1.2719,-.7747;.44,.0779,-1.7458;-2.0829,1.9168,-.3553;-1.8877,-.7478,1.4579;-.9849,.7308,2.7584;-.5141,.7355,-2.6505;-.1398,1.5825,-2.9177;-.2978,-2.4422,-.4372;-1.1027,-2.0254,-.0426;-1.2801,.9606,-2.0612;.1312,-2.9073,.2894;-2.3173,-1.0357,.6172;-3.1245,-1.4937,.8739;-2.4943,1.2572,-.9228;-2.5027,.4447,-.3767;-.9688,-.2304,2.8078;-.0673,-.4595,2.5574; 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 1561 GEPOL Volume 1048.3883 GEPOL Surface-area 785.8032 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73235911 682.62184919 -1464.35420830 -2443.89817233 979.54396403 -0.07004684 -1558.65483721 776.92247810 2.00619094 45.999910935301 45.999910935301 91.999821870603 -49.232264031814 -4.187342504827 -53.419606536641 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6958 -681.5646 -681.4998 -531.0890 -530.6514 -530.6216 -530.5834 -530.5659 -530.2689 -192.2059 -35.6440 -34.3632 -34.2666 -31.4388 -30.8179 -30.6201 -30.4664 -30.1267 -29.9758 -17.6509 -17.2055 -16.4962 -16.3078 -16.2475 -16.2099 -16.0164 -15.9522 -15.2543 -14.9880 -13.5228 -13.3214 -12.9889 -12.8865 -12.6685 -12.5319 -12.3760 -12.1709 -11.9252 -11.8204 -11.4859 -11.2667 -10.5060 -10.4400 -10.4094 -10.3369 -10.1263 2.7879 3.9981 4.3871 4.6919 5.3661 6.2047 6.6786 7.0356 7.4587 7.8296 8.1898 8.5486 9.0696 9.3225 9.9866 10.4067 11.3880 13.2449 13.7399 15.0141 21.6194 22.6551 22.8879 23.2722 23.5639 24.0710 24.5903 24.8237 25.1421 25.5680 26.1188 26.5634 26.9333 27.5635 27.8819 28.1880 28.8161 29.5525 29.7941 29.9058 30.5484 30.7916 31.4081 31.6038 31.9337 32.1136 32.3007 32.4906 32.6805 33.0632 33.3642 33.5713 34.0204 34.1035 34.5110 34.9825 35.4281 35.8607 36.2087 36.3451 36.8541 37.4236 37.5943 37.8759 40.0612 40.9651 41.2056 45.0616 45.6995 45.7322 47.3379 47.6249 47.6686 47.8025 48.0127 48.0673 48.1568 48.2035 48.3150 48.3780 48.5022 48.6093 48.8474 48.9630 49.0715 49.1112 49.8119 49.8786 51.0523 51.5200 51.7980 52.4929 52.9529 53.3130 54.3200 54.9221 56.3038 60.2564 65.1234 66.1379 67.1935 67.6053 68.6994 69.2466 69.5579 70.0835 70.3322 72.4892 73.6396 74.3678 74.7335 75.0106 76.6581 80.3641 82.2260 87.8768 88.8149 88.8904 270.1410 687.2400 689.9315 691.7102 695.4057 695.7012 698.7839 890.4296 891.0079 899.0904 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.701319 -0.403219 -0.402304 -0.391898 -0.820591 0.524217 0.525440 0.461908 0.479103 0.473396 -0.903426 0.475531 -0.899990 0.480320 0.475069 0.475691 -0.890581 0.477030 -0.905746 0.468702 -0.871748 0.471778 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2987 9.4032 9.4023 9.3919 8.8206 0.4758 0.4746 0.5381 0.5209 0.5266 8.9034 0.5245 8.9000 0.5197 0.5249 0.5243 8.8906 0.5230 8.9057 0.5313 8.8717 0.5282 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7013 -0.4032 -0.4023 -0.3919 -0.8206 0.5242 0.5254 0.4619 0.4791 0.4734 -0.9034 0.4755 -0.9000 0.4803 0.4751 0.4757 -0.8906 0.4770 -0.9057 0.4687 -0.8717 0.4718 3.6730 0.9966 0.9991 1.0081 1.8107 0.7464 0.7443 0.7733 0.7922 0.7617 1.6695 0.7593 1.6762 0.7931 0.8015 0.7601 1.7121 0.7577 1.6473 0.8018 1.6872 0.7753 3.6730 0.9966 0.9991 1.0081 1.8107 0.7464 0.7443 0.7733 0.7922 0.7617 1.6695 0.7593 1.6762 0.7931 0.8015 0.7601 1.7121 0.7577 1.6473 0.8018 1.6872 0.7753 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9250 0.9515 0.9796 0.7531 0.5010 0.5011 0.2406 0.2393 0.7686 0.6307 0.1580 0.7600 0.7584 0.6259 0.6353 0.7576 0.1553 0.1733 0.7559 0.1293 0.6725 0.7407 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 16 19 18 19 20 21 -0.008551498 -781.667063665157 -18.42923 15.59909 -2.83014 -5.53029 5.00018 -0.53011 -1.08134 2.38293 1.30159 3.15988 8.03178 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6183,.433,.0312;1.8378,-.3766,1.1436;.7301,1.4559,.3479;2.8169,.9649,-.4252;1.0493,-.423,-1.0686;.5312,-1.2714,-.7723;.4387,.0782,-1.7445;-2.091,1.9186,-.3525;-1.8912,-.7457,1.4529;-.988,.7297,2.7559;-.515,.7382,-2.6488;-.1375,1.5843,-2.9157;-.2964,-2.4439,-.4303;-1.1037,-2.0273,-.0407;-1.2791,.9658,-2.0572;.1328,-2.9018,.3021;-2.3213,-1.0374,.6132;-3.1286,-1.4945,.8727;-2.4943,1.2551,-.9231;-2.5017,.442,-.3771;-.9679,-.2335,2.7992;-.0651,-.4573,2.5455; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 682.6613760041 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 2.122e-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 0.009 sec Total time needed 0.019 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6183,.433,.0312;1.8378,-.3766,1.1436;.7301,1.4559,.3479;2.8169,.9649,-.4252;1.0493,-.423,-1.0686;.5312,-1.2714,-.7723;.4387,.0782,-1.7445;-2.091,1.9186,-.3525;-1.8912,-.7457,1.4529;-.988,.7297,2.7559;-.515,.7382,-2.6488;-.1375,1.5843,-2.9157;-.2964,-2.4439,-.4303;-1.1037,-2.0273,-.0407;-1.2791,.9658,-2.0572;.1328,-2.9018,.3021;-2.3213,-1.0374,.6132;-3.1286,-1.4945,.8727;-2.4943,1.2551,-.9231;-2.5017,.442,-.3771;-.9679,-.2335,2.7992;-.0651,-.4573,2.5455; 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 1560 GEPOL Volume 1048.5852 GEPOL Surface-area 786.0966 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73243501 682.66137600 -1464.39381102 -2443.97192482 979.57811380 -0.07016578 -1558.63713860 776.90470359 2.00621406 45.999909184839 45.999909184839 91.999818369678 -49.230531268481 -4.187314169795 -53.417845438276 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6935 -681.5691 -681.5005 -531.0956 -530.6323 -530.6090 -530.5791 -530.5556 -530.2553 -192.2040 -35.6486 -34.3639 -34.2720 -31.4404 -30.8060 -30.6076 -30.4512 -30.1176 -29.9606 -17.6563 -17.2120 -16.4882 -16.3004 -16.2362 -16.1906 -16.0101 -15.9527 -15.2583 -14.9898 -13.5159 -13.3176 -12.9897 -12.8855 -12.6646 -12.5292 -12.3685 -12.1713 -11.9251 -11.8164 -11.4870 -11.2671 -10.5028 -10.4292 -10.4037 -10.3311 -10.1194 2.7844 3.9948 4.3851 4.6873 5.3605 6.1954 6.6806 7.0339 7.4511 7.8378 8.1982 8.5602 9.0777 9.3324 9.9927 10.4066 11.3956 13.2503 13.7502 15.0317 21.6151 22.6620 22.8887 23.2668 23.5633 24.0708 24.5792 24.8219 25.1443 25.5616 26.1217 26.5516 26.9317 27.5559 27.8842 28.1908 28.8274 29.5609 29.8042 29.9005 30.5643 30.7903 31.4310 31.6080 31.9340 32.1236 32.3026 32.4919 32.6833 33.0546 33.3665 33.5479 34.0172 34.1049 34.5173 34.9810 35.4314 35.8059 36.2078 36.3317 36.8454 37.4259 37.5945 37.8715 40.0603 40.9705 41.2267 45.0736 45.7040 45.7537 47.3486 47.6336 47.6742 47.8108 48.0207 48.0762 48.1621 48.2134 48.3248 48.3811 48.5132 48.6165 48.8513 48.9727 49.0760 49.1305 49.8096 49.8777 51.0607 51.5406 51.7980 52.5033 52.9583 53.3135 54.3086 54.9276 56.3188 60.2725 65.0929 66.1426 67.2152 67.6256 68.6715 69.2594 69.5524 70.0833 70.3280 72.4323 73.6371 74.3669 74.7523 75.0398 76.6753 80.3700 82.2406 87.8938 88.8348 88.8919 270.1575 687.2505 689.9518 691.7287 695.4485 695.7154 698.7711 890.4468 891.0199 899.1107 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.700525 -0.403481 -0.401503 -0.391747 -0.820474 0.524167 0.525413 0.461896 0.479072 0.473216 -0.903549 0.475352 -0.899732 0.480062 0.475071 0.475503 -0.890635 0.477015 -0.905542 0.468751 -0.871069 0.471691 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2995 9.4035 9.4015 9.3917 8.8205 0.4758 0.4746 0.5381 0.5209 0.5268 8.9035 0.5246 8.8997 0.5199 0.5249 0.5245 8.8906 0.5230 8.9055 0.5312 8.8711 0.5283 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7005 -0.4035 -0.4015 -0.3917 -0.8205 0.5242 0.5254 0.4619 0.4791 0.4732 -0.9035 0.4754 -0.8997 0.4801 0.4751 0.4755 -0.8906 0.4770 -0.9055 0.4688 -0.8711 0.4717 3.6740 0.9961 1.0000 1.0082 1.8106 0.7467 0.7445 0.7733 0.7922 0.7618 1.6693 0.7595 1.6765 0.7933 0.8015 0.7603 1.7121 0.7577 1.6476 0.8018 1.6880 0.7754 3.6740 0.9961 1.0000 1.0082 1.8106 0.7467 0.7445 0.7733 0.7922 0.7618 1.6693 0.7595 1.6765 0.7933 0.8015 0.7603 1.7121 0.7577 1.6476 0.8018 1.6880 0.7754 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9245 0.9528 0.9797 0.7531 0.5013 0.5009 0.2405 0.2396 0.7687 0.6301 0.1586 0.7602 0.7585 0.6253 0.6356 0.7577 0.1552 0.1739 0.7559 0.1299 0.6718 0.7406 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 16 19 18 19 20 21 -0.008554809 -781.667091175087 -18.46965 15.62623 -2.84342 -5.50225 4.99774 -0.50451 -1.06781 2.38375 1.31594 3.17353 8.06647 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6206,.4321,.0309;1.8471,-.3789,1.1411;.7317,1.4515,.3533;2.8157,.9674,-.4305;1.0483,-.4234,-1.0672;.5311,-1.2713,-.7701;.4383,.0782,-1.7433;-2.0921,1.9183,-.3504;-1.8933,-.7485,1.4502;-.9867,.73,2.7467;-.5148,.7412,-2.6465;-.1379,1.5886,-2.9099;-.2957,-2.445,-.4236;-1.1038,-2.0285,-.0356;-1.2808,.9656,-2.0553;.1342,-2.8984,.3113;-2.3253,-1.0369,.6099;-3.1327,-1.4938,.8692;-2.4938,1.2552,-.9224;-2.5027,.4412,-.3773;-.9678,-.2331,2.7909;-.0654,-.4581,2.5366; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 682.7910234782 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 2.122e-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 0.025 sec Total time needed 0.035 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6206,.4321,.0309;1.8471,-.3789,1.1411;.7317,1.4515,.3533;2.8157,.9674,-.4305;1.0483,-.4234,-1.0672;.5311,-1.2713,-.7701;.4383,.0782,-1.7433;-2.0921,1.9183,-.3504;-1.8933,-.7485,1.4502;-.9867,.73,2.7467;-.5148,.7412,-2.6465;-.1379,1.5886,-2.9099;-.2957,-2.445,-.4236;-1.1038,-2.0285,-.0356;-1.2808,.9656,-2.0553;.1342,-2.8984,.3113;-2.3253,-1.0369,.6099;-3.1327,-1.4938,.8692;-2.4938,1.2552,-.9224;-2.5027,.4412,-.3773;-.9678,-.2331,2.7909;-.0654,-.4581,2.5366; 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 1560 GEPOL Volume 1048.6264 GEPOL Surface-area 786.1175 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73248652 682.79102348 -1464.52351000 -2444.22661493 979.70310494 -0.07018902 -1558.64349528 776.91100876 2.00620596 45.999912306893 45.999912306893 91.999824613787 -49.231090389384 -4.187395447939 -53.418485837323 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6899 -681.5696 -681.5014 -531.0969 -530.6457 -530.6114 -530.5812 -530.5545 -530.2599 -192.2013 -35.6498 -34.3624 -34.2751 -31.4419 -30.8108 -30.6069 -30.4562 -30.1181 -29.9595 -17.6579 -17.2179 -16.4903 -16.2991 -16.2327 -16.1955 -16.0138 -15.9550 -15.2606 -14.9899 -13.5136 -13.3226 -12.9901 -12.8868 -12.6662 -12.5316 -12.3691 -12.1724 -11.9241 -11.8172 -11.4872 -11.2669 -10.5029 -10.4355 -10.4044 -10.3305 -10.1189 2.7815 3.9934 4.3862 4.6853 5.3637 6.1969 6.6801 7.0330 7.4514 7.8417 8.2007 8.5655 9.0852 9.3387 9.9953 10.4075 11.4011 13.2517 13.7555 15.0424 21.6110 22.6661 22.8845 23.2640 23.5599 24.0665 24.5697 24.8203 25.1415 25.5604 26.1213 26.5461 26.9280 27.5514 27.8827 28.1879 28.8374 29.5646 29.8118 29.8925 30.5714 30.7866 31.4441 31.6271 31.9303 32.1281 32.3073 32.4919 32.6867 33.0493 33.3649 33.5371 34.0168 34.1094 34.5170 34.9843 35.4472 35.7958 36.2144 36.3255 36.8417 37.4285 37.5978 37.8770 40.0541 40.9681 41.2268 45.0869 45.7074 45.7633 47.3433 47.6336 47.6745 47.8091 48.0203 48.0777 48.1631 48.2124 48.3237 48.3803 48.5149 48.6128 48.8519 48.9677 49.0751 49.1372 49.8022 49.8684 51.0608 51.5524 51.7987 52.5074 52.9664 53.3023 54.2945 54.9350 56.3324 60.2824 65.0831 66.1488 67.2340 67.6357 68.6763 69.2678 69.5594 70.0815 70.3228 72.4331 73.6598 74.3938 74.7364 75.0547 76.6792 80.3666 82.2557 87.9084 88.8423 88.8917 270.1669 687.2468 689.9595 691.7293 695.4595 695.7150 698.7572 890.4569 891.0315 899.1287 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.700110 -0.403780 -0.400984 -0.391685 -0.820163 0.524192 0.525466 0.461962 0.479296 0.473352 -0.903867 0.475299 -0.899846 0.479951 0.475187 0.475404 -0.890778 0.477027 -0.905895 0.469023 -0.871272 0.471999 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2999 9.4038 9.4010 9.3917 8.8202 0.4758 0.4745 0.5380 0.5207 0.5266 8.9039 0.5247 8.8998 0.5200 0.5248 0.5246 8.8908 0.5230 8.9059 0.5310 8.8713 0.5280 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7001 -0.4038 -0.4010 -0.3917 -0.8202 0.5242 0.5255 0.4620 0.4793 0.4734 -0.9039 0.4753 -0.8998 0.4800 0.4752 0.4754 -0.8908 0.4770 -0.9059 0.4690 -0.8713 0.4720 3.6746 0.9955 1.0007 1.0083 1.8111 0.7468 0.7445 0.7732 0.7919 0.7618 1.6689 0.7595 1.6762 0.7934 0.8013 0.7604 1.7121 0.7577 1.6473 0.8016 1.6879 0.7751 3.6746 0.9955 1.0007 1.0083 1.8111 0.7468 0.7445 0.7732 0.7919 0.7618 1.6689 0.7595 1.6762 0.7934 0.8013 0.7604 1.7121 0.7577 1.6473 0.8016 1.6879 0.7751 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9242 0.9534 0.9798 0.7532 0.5019 0.5008 0.2401 0.2396 0.7687 0.6296 0.1587 0.7600 0.7586 0.6247 0.6357 0.7578 0.1552 0.1743 0.7559 0.1304 0.6710 0.7404 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 16 19 18 19 20 21 -0.008561053 -781.667109080316 -18.49487 15.64538 -2.84950 -5.49339 4.99078 -0.50262 -1.06051 2.38337 1.32286 3.18155 8.08685 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6206,.4321,.0309;1.8471,-.3789,1.1411;.7317,1.4515,.3533;2.8157,.9674,-.4305;1.0483,-.4234,-1.0672;.5311,-1.2713,-.7701;.4383,.0782,-1.7433;-2.0921,1.9183,-.3504;-1.8933,-.7485,1.4502;-.9867,.73,2.7467;-.5148,.7412,-2.6465;-.1379,1.5886,-2.9099;-.2957,-2.445,-.4236;-1.1038,-2.0285,-.0356;-1.2808,.9656,-2.0553;.1342,-2.8984,.3113;-2.3253,-1.0369,.6099;-3.1327,-1.4938,.8692;-2.4938,1.2552,-.9224;-2.5027,.4412,-.3773;-.9678,-.2331,2.7909;-.0654,-.4581,2.5366; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 682.7910234782 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 2.122e-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 0.008 sec Total time needed 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6206,.4321,.0309;1.8471,-.3789,1.1411;.7317,1.4515,.3533;2.8157,.9674,-.4305;1.0483,-.4234,-1.0672;.5311,-1.2713,-.7701;.4383,.0782,-1.7433;-2.0921,1.9183,-.3504;-1.8933,-.7485,1.4502;-.9867,.73,2.7467;-.5148,.7412,-2.6465;-.1379,1.5886,-2.9099;-.2957,-2.445,-.4236;-1.1038,-2.0285,-.0356;-1.2808,.9656,-2.0553;.1342,-2.8984,.3113;-2.3253,-1.0369,.6099;-3.1327,-1.4938,.8692;-2.4938,1.2552,-.9224;-2.5027,.4412,-.3773;-.9678,-.2331,2.7909;-.0654,-.4581,2.5366; 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 1560 GEPOL Volume 1048.6264 GEPOL Surface-area 786.1175 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73246422 682.79102348 -1464.52348770 -2444.22519863 979.70171093 -0.07018769 -1558.64203986 776.90957564 2.00620779 45.999912303196 45.999912303196 91.999824606392 -49.231049211599 -4.187393770222 -53.418442981821 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6911 -681.5690 -681.5010 -531.0951 -530.6396 -530.6095 -530.5826 -530.5546 -530.2570 -192.2007 -35.6498 -34.3625 -34.2750 -31.4413 -30.8102 -30.6063 -30.4550 -30.1178 -29.9590 -17.6577 -17.2176 -16.4901 -16.2992 -16.2324 -16.1941 -16.0134 -15.9547 -15.2605 -14.9900 -13.5133 -13.3220 -12.9899 -12.8865 -12.6656 -12.5312 -12.3683 -12.1722 -11.9242 -11.8168 -11.4873 -11.2666 -10.5026 -10.4338 -10.4042 -10.3305 -10.1180 2.7818 3.9936 4.3865 4.6854 5.3639 6.1975 6.6803 7.0331 7.4515 7.8419 8.2008 8.5658 9.0853 9.3389 9.9956 10.4077 11.4015 13.2519 13.7558 15.0427 21.6111 22.6663 22.8848 23.2645 23.5601 24.0667 24.5699 24.8208 25.1419 25.5606 26.1220 26.5467 26.9283 27.5516 27.8830 28.1881 28.8379 29.5651 29.8122 29.8928 30.5717 30.7869 31.4445 31.6277 31.9305 32.1285 32.3075 32.4921 32.6868 33.0494 33.3648 33.5372 34.0171 34.1096 34.5171 34.9843 35.4473 35.7959 36.2146 36.3256 36.8418 37.4285 37.5978 37.8771 40.0544 40.9683 41.2271 45.0870 45.7074 45.7634 47.3441 47.6341 47.6749 47.8096 48.0206 48.0779 48.1631 48.2129 48.3244 48.3808 48.5153 48.6135 48.8522 48.9686 49.0756 49.1376 49.8025 49.8689 51.0613 51.5527 51.7990 52.5076 52.9664 53.3027 54.2947 54.9353 56.3326 60.2828 65.0844 66.1490 67.2343 67.6362 68.6768 69.2679 69.5593 70.0818 70.3230 72.4344 73.6602 74.3943 74.7363 75.0549 76.6797 80.3669 82.2560 87.9085 88.8425 88.8918 270.1674 687.2493 689.9608 691.7324 695.4605 695.7155 698.7585 890.4566 891.0317 899.1286 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.700126 -0.403807 -0.400976 -0.391688 -0.820132 0.524189 0.525457 0.461945 0.479301 0.473317 -0.903882 0.475290 -0.899816 0.479943 0.475188 0.475370 -0.890821 0.477040 -0.905857 0.469022 -0.871178 0.471968 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2999 9.4038 9.4010 9.3917 8.8201 0.4758 0.4745 0.5381 0.5207 0.5267 8.9039 0.5247 8.8998 0.5201 0.5248 0.5246 8.8908 0.5230 8.9059 0.5310 8.8712 0.5280 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7001 -0.4038 -0.4010 -0.3917 -0.8201 0.5242 0.5255 0.4619 0.4793 0.4733 -0.9039 0.4753 -0.8998 0.4799 0.4752 0.4754 -0.8908 0.4770 -0.9059 0.4690 -0.8712 0.4720 3.6746 0.9955 1.0007 1.0083 1.8111 0.7468 0.7445 0.7732 0.7919 0.7618 1.6689 0.7595 1.6763 0.7934 0.8013 0.7604 1.7121 0.7577 1.6473 0.8016 1.6880 0.7751 3.6746 0.9955 1.0007 1.0083 1.8111 0.7468 0.7445 0.7732 0.7919 0.7618 1.6689 0.7595 1.6763 0.7934 0.8013 0.7604 1.7121 0.7577 1.6473 0.8016 1.6880 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9241 0.9534 0.9797 0.7532 0.5019 0.5008 0.2400 0.2396 0.7687 0.6295 0.1588 0.7600 0.7586 0.6246 0.6357 0.7578 0.1552 0.1743 0.7559 0.1305 0.6710 0.7404 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 16 19 18 19 20 21 -0.008561053 -781.667086782199 -18.49487 15.64532 -2.84955 -5.49339 4.99075 -0.50264 -1.06051 2.38338 1.32287 3.18160 8.08699