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:.4287,.8235,.3288;1.0063,1.9856,-.1513;1.3939,-.0471,.8208;-.4855,1.1336,1.3473;-.3399,.1839,-.7876;-.6222,-.8102,-.6189;.0937,.2642,-1.725;3.3511,.0961,-1.5373;-3.1046,.3507,3.1198;-2.6867,-1.5398,2.0982;.7401,.3915,-3.048;.4583,1.2301,-3.4315;-.9938,-2.1807,-.3822;-1.7001,-2.2204,.322;1.6958,.5169,-2.8298;-.2243,-2.6122,.0048;-2.3235,-.2107,3.1459;-1.671,.2627,2.6147;3.2936,.7389,-2.2526;3.244,1.588,-1.8004;-2.8615,-2.2822,1.4757;-2.6699,-3.0772,1.9834; 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 653.2371753066 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 2.034e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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:.4287,.8235,.3288;1.0063,1.9856,-.1513;1.3939,-.0471,.8208;-.4855,1.1336,1.3473;-.3399,.1839,-.7876;-.6222,-.8102,-.6189;.0937,.2642,-1.725;3.3511,.0961,-1.5373;-3.1046,.3507,3.1198;-2.6867,-1.5398,2.0982;.7401,.3915,-3.048;.4583,1.2301,-3.4315;-.9938,-2.1807,-.3822;-1.7001,-2.2204,.322;1.6958,.5169,-2.8298;-.2243,-2.6122,.0048;-2.3235,-.2107,3.1459;-1.671,.2627,2.6147;3.2936,.7389,-2.2526;3.244,1.588,-1.8004;-2.8615,-2.2822,1.4757;-2.6699,-3.0772,1.9834; 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 1574 GEPOL Volume 1051.0984 GEPOL Surface-area 799.6350 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72634835 653.23717531 -1434.96352366 -2385.83224687 950.86872321 -0.06627399 -1558.66830052 776.94195216 2.00615798 46.000028624036 46.000028624036 92.000057248072 -49.235618685357 -4.185557151995 -53.421175837352 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 -681.7857 -681.6541 -681.5950 -531.0733 -530.6620 -530.6053 -530.5398 -530.4382 -530.2029 -192.2709 -35.7328 -34.4441 -34.3699 -31.4284 -30.7749 -30.5958 -30.4137 -30.2080 -29.8920 -17.7126 -17.3526 -16.3449 -16.3186 -16.2711 -16.1967 -16.0086 -15.9345 -15.2969 -15.0603 -13.5706 -13.0965 -13.0254 -12.9901 -12.6982 -12.4844 -12.4616 -12.1330 -12.0872 -11.8483 -11.5684 -11.2394 -10.6037 -10.4270 -10.3139 -10.2482 -10.0968 3.2055 3.5025 4.4659 4.7753 5.2039 5.9201 6.1259 7.0017 7.2371 7.7265 8.2669 8.6454 8.9396 9.4939 10.4553 10.4595 11.4819 12.9584 13.8459 14.9101 22.0672 22.3000 22.6346 23.3859 23.5430 23.7088 24.1972 25.1856 25.3587 25.7279 25.8533 26.6374 26.8894 27.0729 27.3370 27.8325 28.3850 29.0570 29.2339 30.0536 30.6498 30.7963 31.2237 31.4072 31.7574 32.0432 32.1592 32.4296 32.5771 32.8745 33.3015 33.4829 33.9263 34.0572 34.2916 34.8924 35.3463 35.4593 35.9831 36.3458 36.6997 37.0634 37.4388 38.0734 40.1909 40.9811 42.3639 45.1303 45.7555 46.0550 47.1180 47.5960 47.8920 47.9228 48.0191 48.0750 48.1903 48.2497 48.2842 48.4051 48.5184 48.6726 48.6957 48.7841 49.0055 49.2353 49.3200 49.8767 50.2792 51.4435 51.8425 52.7976 52.9675 53.5201 54.0968 54.9859 56.5956 60.4075 64.9157 66.3993 66.8312 67.5572 68.1711 68.6268 69.5063 69.6838 70.3960 72.5163 73.6328 74.5167 74.6982 75.8864 77.0822 80.7291 82.5345 87.6998 88.8059 88.9795 270.3549 687.4857 688.6773 692.2759 694.3803 695.9823 698.7958 890.4705 890.9406 898.9584 -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 0.700698 -0.392303 -0.396693 -0.399562 -0.820041 0.531293 0.526289 0.476670 0.469387 0.465895 -0.900076 0.475845 -0.909195 0.480213 0.477907 0.474048 -0.890489 0.468552 -0.865186 0.473838 -0.910783 0.463694 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 4.2993 9.3923 9.3967 9.3996 8.8200 0.4687 0.4737 0.5233 0.5306 0.5341 8.9001 0.5242 8.9092 0.5198 0.5221 0.5260 8.8905 0.5314 8.8652 0.5262 8.9108 0.5363 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 0.7007 -0.3923 -0.3967 -0.3996 -0.8200 0.5313 0.5263 0.4767 0.4694 0.4659 -0.9001 0.4758 -0.9092 0.4802 0.4779 0.4740 -0.8905 0.4686 -0.8652 0.4738 -0.9108 0.4637 3.6690 1.0057 1.0063 1.0084 1.8116 0.7360 0.7437 0.7585 0.7642 0.8084 1.6748 0.7589 1.6618 0.7968 0.7959 0.7615 1.6601 0.7917 1.6969 0.7634 1.6405 0.7692 3.6690 1.0057 1.0063 1.0084 1.8116 0.7360 0.7437 0.7585 0.7642 0.8084 1.6748 0.7589 1.6618 0.7968 0.7959 0.7615 1.6601 0.7917 1.6969 0.7634 1.6405 0.7692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9628 0.9654 0.9003 0.7660 0.4871 0.5028 0.2434 0.2359 0.7559 0.7665 0.1559 0.6528 0.7582 0.6374 0.6094 0.7579 0.1862 0.1569 0.7133 0.7560 0.7701 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007600490 -781.663194712671 -5.61722 5.69184 0.07463 -9.43595 8.76636 -0.66960 -4.29832 4.07992 -0.21840 0.70826 1.80025 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:.429,.822,.3279;1.0062,1.9855,-.1509;1.3955,-.0485,.8174;-.4839,1.1303,1.347;-.3398,.1835,-.7884;-.6226,-.8108,-.6199;.0934,.2642,-1.7258;3.3559,.1007,-1.5353;-3.1037,.3526,3.1201;-2.6881,-1.5412,2.1;.7418,.3893,-3.0483;.4556,1.2257,-3.4332;-.9961,-2.1809,-.3812;-1.6996,-2.2165,.3257;1.6965,.5209,-2.8289;-.2259,-2.613,.0051;-2.3238,-.211,3.1467;-1.6701,.2607,2.6151;3.2951,.741,-2.2528;3.2445,1.5905,-1.8015;-2.863,-2.2819,1.4756;-2.6743,-3.078,1.9825; 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 653.2196071383 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 2.037e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 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:.429,.822,.3279;1.0062,1.9855,-.1509;1.3955,-.0485,.8174;-.4839,1.1303,1.347;-.3398,.1835,-.7884;-.6226,-.8108,-.6199;.0934,.2642,-1.7258;3.3559,.1007,-1.5353;-3.1037,.3526,3.1201;-2.6881,-1.5412,2.1;.7418,.3893,-3.0483;.4556,1.2257,-3.4332;-.9961,-2.1809,-.3812;-1.6996,-2.2165,.3257;1.6965,.5209,-2.8289;-.2259,-2.613,.0051;-2.3238,-.211,3.1467;-1.6701,.2607,2.6151;3.2951,.741,-2.2528;3.2445,1.5905,-1.8015;-2.863,-2.2819,1.4756;-2.6743,-3.078,1.9825; 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 1574 GEPOL Volume 1051.1850 GEPOL Surface-area 799.6579 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72631167 653.21960714 -1434.94591881 -2385.79857206 950.85265326 -0.06632653 -1558.66649600 776.94018434 2.00616023 46.000028697829 46.000028697829 92.000057395658 -49.235510174287 -4.185556141101 -53.421066315388 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 -681.7952 -681.6451 -681.5921 -531.0769 -530.6613 -530.6025 -530.5359 -530.4350 -530.2045 -192.2694 -35.7339 -34.4451 -34.3679 -31.4295 -30.7736 -30.5939 -30.4098 -30.2076 -29.8914 -17.7144 -17.3525 -16.3406 -16.3155 -16.2672 -16.1914 -16.0084 -15.9325 -15.2974 -15.0587 -13.5686 -13.0962 -13.0263 -12.9882 -12.7008 -12.4851 -12.4622 -12.1333 -12.0871 -11.8478 -11.5673 -11.2394 -10.6019 -10.4271 -10.3135 -10.2458 -10.0983 3.2062 3.5014 4.4635 4.7743 5.2016 5.9198 6.1234 7.0012 7.2356 7.7261 8.2709 8.6437 8.9418 9.4943 10.4524 10.4588 11.4894 12.9685 13.8378 14.9113 22.0691 22.3013 22.6323 23.3832 23.5366 23.7073 24.1982 25.1886 25.3600 25.7291 25.8513 26.6431 26.8970 27.0723 27.3391 27.8386 28.3856 29.0574 29.2309 30.0578 30.6486 30.7977 31.2257 31.4055 31.7601 32.0437 32.1599 32.4297 32.5788 32.8727 33.3006 33.4848 33.9216 34.0569 34.2879 34.8920 35.3380 35.4608 35.9911 36.3405 36.6997 37.0600 37.4381 38.0748 40.1854 40.9831 42.3620 45.1346 45.7637 46.0643 47.1168 47.5977 47.8937 47.9221 48.0160 48.0724 48.1899 48.2497 48.2896 48.4082 48.5170 48.6687 48.6964 48.7836 49.0132 49.2418 49.3224 49.8735 50.2798 51.4506 51.8404 52.7969 52.9637 53.5252 54.0922 54.9904 56.6065 60.4247 64.9168 66.3888 66.8446 67.5445 68.1781 68.6521 69.5039 69.6835 70.3967 72.4903 73.6179 74.5178 74.7042 75.8750 77.0803 80.7170 82.5414 87.7057 88.8096 88.9814 270.3666 687.4853 688.6744 692.2860 694.3854 695.9969 698.7911 890.4752 890.9444 898.9608 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 0.700332 -0.392708 -0.396722 -0.399043 -0.819862 0.531301 0.526300 0.476633 0.469392 0.465929 -0.900105 0.475793 -0.909188 0.480221 0.477971 0.474040 -0.890446 0.468514 -0.865132 0.473810 -0.910726 0.463695 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 4.2997 9.3927 9.3967 9.3990 8.8199 0.4687 0.4737 0.5234 0.5306 0.5341 8.9001 0.5242 8.9092 0.5198 0.5220 0.5260 8.8904 0.5315 8.8651 0.5262 8.9107 0.5363 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 0.7003 -0.3927 -0.3967 -0.3990 -0.8199 0.5313 0.5263 0.4766 0.4694 0.4659 -0.9001 0.4758 -0.9092 0.4802 0.4780 0.4740 -0.8904 0.4685 -0.8651 0.4738 -0.9107 0.4637 3.6694 1.0052 1.0062 1.0090 1.8118 0.7360 0.7437 0.7585 0.7643 0.8083 1.6748 0.7589 1.6618 0.7968 0.7958 0.7616 1.6601 0.7917 1.6970 0.7634 1.6406 0.7692 3.6694 1.0052 1.0062 1.0090 1.8118 0.7360 0.7437 0.7585 0.7643 0.8083 1.6748 0.7589 1.6618 0.7968 0.7958 0.7616 1.6601 0.7917 1.6970 0.7634 1.6406 0.7692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9622 0.9653 0.9011 0.7663 0.4870 0.5028 0.2435 0.2360 0.7560 0.7665 0.1559 0.6529 0.7583 0.6373 0.6092 0.7579 0.1863 0.1569 0.7134 0.7561 0.7701 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007599714 -781.663148604159 -5.62496 5.69485 0.06989 -9.41882 8.75684 -0.66198 -4.28840 4.07411 -0.21429 0.69931 1.77750 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:.4292,.8203,.3264;1.0074,1.9844,-.1523;1.3962,-.0505,.8147;-.482,1.1284,1.3453;-.3399,.1826,-.7892;-.6248,-.811,-.6181;.0941,.2603,-1.7263;3.3609,.1085,-1.5358;-3.1021,.3525,3.1224;-2.6909,-1.5405,2.0992;.7423,.3885,-3.0491;.4584,1.2269,-3.4309;-.9982,-2.1814,-.38;-1.7052,-2.2194,.3233;1.6979,.5157,-2.83;-.2288,-2.6125,.0103;-2.3223,-.212,3.1478;-1.669,.2602,2.6157;3.2969,.7473,-2.2546;3.2452,1.5963,-1.802;-2.8656,-2.282,1.4758;-2.6769,-3.0772,1.9843; 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 653.1664334740 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 2.035e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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:.4292,.8203,.3264;1.0074,1.9844,-.1523;1.3962,-.0505,.8147;-.482,1.1284,1.3453;-.3399,.1826,-.7892;-.6248,-.811,-.6181;.0941,.2603,-1.7263;3.3609,.1085,-1.5358;-3.1021,.3525,3.1224;-2.6909,-1.5405,2.0992;.7423,.3885,-3.0491;.4584,1.2269,-3.4309;-.9982,-2.1814,-.38;-1.7052,-2.2194,.3233;1.6979,.5157,-2.83;-.2288,-2.6125,.0103;-2.3223,-.212,3.1478;-1.669,.2602,2.6157;3.2969,.7473,-2.2546;3.2452,1.5963,-1.802;-2.8656,-2.282,1.4758;-2.6769,-3.0772,1.9843; 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 1574 GEPOL Volume 1051.1771 GEPOL Surface-area 799.6484 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72637009 653.16643347 -1434.89280356 -2385.69647990 950.80367634 -0.06624812 -1558.66543360 776.93906351 2.00616175 46.000028368356 46.000028368356 92.000056736713 -49.235130332161 -4.185519280471 -53.420649612633 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 -681.7967 -681.6392 -681.5897 -531.0773 -530.6622 -530.6114 -530.5420 -530.4386 -530.2083 -192.2658 -35.7342 -34.4456 -34.3642 -31.4304 -30.7726 -30.5934 -30.4084 -30.2093 -29.8923 -17.7154 -17.3540 -16.3424 -16.3133 -16.2637 -16.1788 -16.0075 -15.9313 -15.2975 -15.0566 -13.5698 -13.1008 -13.0269 -12.9874 -12.7055 -12.4854 -12.4646 -12.1332 -12.0868 -11.8470 -11.5653 -11.2398 -10.6046 -10.4263 -10.3139 -10.2465 -10.0986 3.2051 3.4985 4.4596 4.7753 5.2000 5.9187 6.1215 7.0006 7.2368 7.7227 8.2641 8.6350 8.9392 9.4890 10.4473 10.4582 11.4994 12.9844 13.8294 14.9120 22.0623 22.2952 22.6280 23.3801 23.5343 23.7002 24.1914 25.1891 25.3627 25.7301 25.8498 26.6467 26.8911 27.0740 27.3417 27.8400 28.3904 29.0661 29.2299 30.0595 30.6436 30.7970 31.2198 31.4003 31.7546 32.0329 32.1570 32.4298 32.5751 32.8743 33.2975 33.4867 33.9214 34.0581 34.2925 34.8926 35.3405 35.4619 35.9851 36.3442 36.6977 37.0601 37.4435 38.0783 40.1887 40.9870 42.3629 45.1400 45.7732 46.0765 47.1159 47.5949 47.8897 47.9217 48.0156 48.0726 48.1871 48.2457 48.2941 48.4092 48.5172 48.6709 48.6943 48.7783 49.0218 49.2371 49.3228 49.8698 50.2738 51.4478 51.8397 52.7993 52.9741 53.5168 54.0922 54.9885 56.6146 60.4503 64.9132 66.3813 66.8645 67.5345 68.1528 68.6082 69.4858 69.6799 70.3997 72.4955 73.5916 74.4961 74.6880 75.8985 77.0688 80.7046 82.5548 87.7147 88.8141 88.9881 270.3830 687.4811 688.6669 692.2725 694.3589 695.9783 698.7836 890.4841 890.9521 898.9661 -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 0.699700 -0.393458 -0.396826 -0.398133 -0.819452 0.531369 0.526351 0.476562 0.469383 0.465900 -0.900068 0.475849 -0.909201 0.480194 0.477921 0.474092 -0.890408 0.468512 -0.865123 0.473720 -0.910644 0.463757 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 4.3003 9.3935 9.3968 9.3981 8.8195 0.4686 0.4736 0.5234 0.5306 0.5341 8.9001 0.5242 8.9092 0.5198 0.5221 0.5259 8.8904 0.5315 8.8651 0.5263 8.9106 0.5362 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 0.6997 -0.3935 -0.3968 -0.3981 -0.8195 0.5314 0.5264 0.4766 0.4694 0.4659 -0.9001 0.4758 -0.9092 0.4802 0.4779 0.4741 -0.8904 0.4685 -0.8651 0.4737 -0.9106 0.4638 3.6703 1.0041 1.0060 1.0101 1.8124 0.7359 0.7437 0.7586 0.7643 0.8084 1.6749 0.7589 1.6619 0.7968 0.7959 0.7615 1.6602 0.7917 1.6970 0.7635 1.6407 0.7691 3.6703 1.0041 1.0060 1.0101 1.8124 0.7359 0.7437 0.7586 0.7643 0.8084 1.6749 0.7589 1.6619 0.7968 0.7959 0.7615 1.6602 0.7917 1.6970 0.7635 1.6407 0.7691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9612 0.9652 0.9025 0.7669 0.4868 0.5029 0.2435 0.2358 0.7561 0.7665 0.1558 0.6530 0.7582 0.6376 0.6092 0.7579 0.1864 0.1566 0.7135 0.7562 0.7700 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007598162 -781.663199656915 -5.63397 5.69669 0.06272 -9.40633 8.74200 -0.66433 -4.26816 4.06582 -0.20234 0.69729 1.77236 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:.4292,.8186,.3258;1.0071,1.9831,-.153;1.3966,-.0519,.8142;-.482,1.1263,1.3445;-.3394,.1813,-.7903;-.6253,-.812,-.6193;.0954,.2589,-1.7269;3.3603,.1129,-1.5365;-3.1012,.3521,3.1225;-2.6919,-1.5409,2.1015;.7454,.3866,-3.0492;.4579,1.2225,-3.434;-1.0013,-2.1809,-.3788;-1.7067,-2.2181,.3264;1.7001,.519,-2.8298;-.232,-2.6134,.0093;-2.3215,-.2122,3.1498;-1.668,.2591,2.6174;3.2998,.7519,-2.2554;3.2485,1.6007,-1.8024;-2.8686,-2.2811,1.4772;-2.6798,-3.0774,1.9839; 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 653.0967223767 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 2.036e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 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" 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:.4292,.8186,.3258;1.0071,1.9831,-.153;1.3966,-.0519,.8142;-.482,1.1263,1.3445;-.3394,.1813,-.7903;-.6253,-.812,-.6193;.0954,.2589,-1.7269;3.3603,.1129,-1.5365;-3.1012,.3521,3.1225;-2.6919,-1.5409,2.1015;.7454,.3866,-3.0492;.4579,1.2225,-3.434;-1.0013,-2.1809,-.3788;-1.7067,-2.2181,.3264;1.7001,.519,-2.8298;-.232,-2.6134,.0093;-2.3215,-.2122,3.1498;-1.668,.2591,2.6174;3.2998,.7519,-2.2554;3.2485,1.6007,-1.8024;-2.8686,-2.2811,1.4772;-2.6798,-3.0774,1.9839; 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 1574 GEPOL Volume 1051.2306 GEPOL Surface-area 799.7356 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72637104 653.09672238 -1434.82309341 -2385.55473340 950.73163999 -0.06631086 -1558.66670901 776.94033797 2.00616010 46.000027201461 46.000027201461 92.000054402921 -49.235233695101 -4.185514490653 -53.420748185754 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 -681.7948 -681.6388 -681.5897 -531.0776 -530.6647 -530.6021 -530.5445 -530.4487 -530.2041 -192.2629 -35.7329 -34.4447 -34.3625 -31.4313 -30.7730 -30.5965 -30.4123 -30.2098 -29.8938 -17.7152 -17.3564 -16.3421 -16.3157 -16.2654 -16.1755 -16.0067 -15.9322 -15.2978 -15.0555 -13.5690 -13.0987 -13.0259 -12.9873 -12.7060 -12.4867 -12.4642 -12.1331 -12.0878 -11.8487 -11.5647 -11.2397 -10.6039 -10.4275 -10.3146 -10.2500 -10.0988 3.2051 3.4977 4.4596 4.7745 5.1999 5.9178 6.1210 7.0013 7.2344 7.7253 8.2645 8.6344 8.9411 9.4875 10.4453 10.4592 11.5023 12.9892 13.8267 14.9110 22.0624 22.2995 22.6272 23.3799 23.5333 23.7004 24.1908 25.1911 25.3609 25.7304 25.8515 26.6502 26.8957 27.0738 27.3435 27.8407 28.3858 29.0629 29.2285 30.0622 30.6418 30.8036 31.2191 31.3961 31.7534 32.0323 32.1572 32.4297 32.5758 32.8739 33.2969 33.4889 33.9163 34.0573 34.2905 34.8951 35.3377 35.4604 35.9880 36.3401 36.6991 37.0582 37.4432 38.0762 40.1890 40.9918 42.3615 45.1404 45.7725 46.0786 47.1163 47.5923 47.8870 47.9207 48.0136 48.0716 48.1880 48.2444 48.2950 48.4064 48.5161 48.6685 48.6917 48.7802 49.0212 49.2388 49.3214 49.8687 50.2670 51.4482 51.8425 52.8029 52.9754 53.5183 54.0883 54.9881 56.6142 60.4535 64.9128 66.3755 66.8688 67.5294 68.1649 68.6205 69.4912 69.6805 70.4024 72.4908 73.5923 74.4916 74.6836 75.8835 77.0720 80.7071 82.5587 87.7140 88.8125 88.9902 270.3859 687.4794 688.6627 692.2728 694.3633 695.9828 698.7825 890.4849 890.9511 898.9645 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 0.699596 -0.393898 -0.396934 -0.397731 -0.819298 0.531395 0.526399 0.476522 0.469400 0.465899 -0.900012 0.475814 -0.909236 0.480292 0.477905 0.474043 -0.890377 0.468487 -0.865126 0.473659 -0.910550 0.463750 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 4.3004 9.3939 9.3969 9.3977 8.8193 0.4686 0.4736 0.5235 0.5306 0.5341 8.9000 0.5242 8.9092 0.5197 0.5221 0.5260 8.8904 0.5315 8.8651 0.5263 8.9106 0.5363 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 0.6996 -0.3939 -0.3969 -0.3977 -0.8193 0.5314 0.5264 0.4765 0.4694 0.4659 -0.9000 0.4758 -0.9092 0.4803 0.4779 0.4740 -0.8904 0.4685 -0.8651 0.4737 -0.9106 0.4637 3.6705 1.0035 1.0058 1.0106 1.8126 0.7359 0.7436 0.7586 0.7642 0.8083 1.6749 0.7589 1.6618 0.7967 0.7959 0.7616 1.6602 0.7916 1.6969 0.7635 1.6409 0.7691 3.6705 1.0035 1.0058 1.0106 1.8126 0.7359 0.7436 0.7586 0.7642 0.8083 1.6749 0.7589 1.6618 0.7967 0.7959 0.7616 1.6602 0.7916 1.6969 0.7635 1.6409 0.7691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9606 0.9651 0.9032 0.7672 0.4868 0.5030 0.2435 0.2357 0.7562 0.7665 0.1557 0.6531 0.7582 0.6377 0.6090 0.7579 0.1864 0.1565 0.7137 0.7563 0.7700 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007596463 -781.663213013715 -5.63634 5.69380 0.05746 -9.39440 8.72864 -0.66577 -4.26584 4.05974 -0.20610 0.69930 1.77749 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:.4292,.8186,.3258;1.0071,1.9831,-.153;1.3966,-.0519,.8142;-.482,1.1263,1.3445;-.3394,.1813,-.7903;-.6253,-.812,-.6193;.0954,.2589,-1.7269;3.3603,.1129,-1.5365;-3.1012,.3521,3.1225;-2.6919,-1.5409,2.1015;.7454,.3866,-3.0492;.4579,1.2225,-3.434;-1.0013,-2.1809,-.3788;-1.7067,-2.2181,.3264;1.7001,.519,-2.8298;-.232,-2.6134,.0093;-2.3215,-.2122,3.1498;-1.668,.2591,2.6174;3.2998,.7519,-2.2554;3.2485,1.6007,-1.8024;-2.8686,-2.2811,1.4772;-2.6798,-3.0774,1.9839; 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 653.0967223767 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 2.036e-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 0.011 sec Total time needed 0.022 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:.4292,.8186,.3258;1.0071,1.9831,-.153;1.3966,-.0519,.8142;-.482,1.1263,1.3445;-.3394,.1813,-.7903;-.6253,-.812,-.6193;.0954,.2589,-1.7269;3.3603,.1129,-1.5365;-3.1012,.3521,3.1225;-2.6919,-1.5409,2.1015;.7454,.3866,-3.0492;.4579,1.2225,-3.434;-1.0013,-2.1809,-.3788;-1.7067,-2.2181,.3264;1.7001,.519,-2.8298;-.232,-2.6134,.0093;-2.3215,-.2122,3.1498;-1.668,.2591,2.6174;3.2998,.7519,-2.2554;3.2485,1.6007,-1.8024;-2.8686,-2.2811,1.4772;-2.6798,-3.0774,1.9839; 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 1574 GEPOL Volume 1051.2306 GEPOL Surface-area 799.7356 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72637164 653.09672238 -1434.82309401 -2385.55473668 950.73164267 -0.06629336 -1558.66685934 776.94048770 2.00615991 46.000027201441 46.000027201441 92.000054402883 -49.235248450190 -4.185511449470 -53.420759899660 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 -681.7955 -681.6396 -681.5895 -531.0762 -530.6637 -530.6110 -530.5409 -530.4383 -530.2100 -192.2638 -35.7332 -34.4451 -34.3625 -31.4313 -30.7735 -30.5956 -30.4107 -30.2106 -29.8944 -17.7153 -17.3564 -16.3437 -16.3149 -16.2641 -16.1753 -16.0075 -15.9321 -15.2975 -15.0556 -13.5695 -13.0992 -13.0261 -12.9868 -12.7060 -12.4860 -12.4652 -12.1331 -12.0883 -11.8485 -11.5647 -11.2397 -10.6048 -10.4272 -10.3149 -10.2476 -10.1005 3.2052 3.4980 4.4604 4.7743 5.1998 5.9179 6.1216 7.0012 7.2345 7.7252 8.2639 8.6336 8.9411 9.4872 10.4450 10.4593 11.5020 12.9889 13.8264 14.9106 22.0623 22.2993 22.6270 23.3802 23.5332 23.7006 24.1904 25.1905 25.3625 25.7303 25.8522 26.6499 26.8954 27.0745 27.3435 27.8409 28.3855 29.0630 29.2286 30.0623 30.6419 30.8037 31.2192 31.3969 31.7534 32.0329 32.1559 32.4296 32.5758 32.8739 33.2970 33.4885 33.9166 34.0572 34.2901 34.8949 35.3375 35.4604 35.9879 36.3401 36.6989 37.0583 37.4431 38.0762 40.1891 40.9919 42.3616 45.1402 45.7724 46.0784 47.1160 47.5923 47.8877 47.9202 48.0140 48.0711 48.1874 48.2439 48.2952 48.4077 48.5158 48.6677 48.6919 48.7803 49.0212 49.2383 49.3213 49.8685 50.2680 51.4482 51.8427 52.8028 52.9751 53.5186 54.0880 54.9878 56.6141 60.4533 64.9129 66.3759 66.8685 67.5306 68.1645 68.6189 69.4909 69.6800 70.4025 72.4909 73.5943 74.4902 74.6827 75.8835 77.0717 80.7070 82.5586 87.7137 88.8122 88.9898 270.3851 687.4784 688.6650 692.2768 694.3600 695.9818 698.7829 890.4847 890.9505 898.9642 -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 0.699568 -0.393991 -0.396962 -0.397654 -0.819247 0.531414 0.526425 0.476484 0.469355 0.465887 -0.900054 0.475863 -0.909217 0.480287 0.477859 0.474019 -0.890259 0.468442 -0.865068 0.473623 -0.910559 0.463786 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 4.3004 9.3940 9.3970 9.3977 8.8192 0.4686 0.4736 0.5235 0.5306 0.5341 8.9001 0.5241 8.9092 0.5197 0.5221 0.5260 8.8903 0.5316 8.8651 0.5264 8.9106 0.5362 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 0.6996 -0.3940 -0.3970 -0.3977 -0.8192 0.5314 0.5264 0.4765 0.4694 0.4659 -0.9001 0.4759 -0.9092 0.4803 0.4779 0.4740 -0.8903 0.4684 -0.8651 0.4736 -0.9106 0.4638 3.6705 1.0033 1.0058 1.0107 1.8127 0.7358 0.7436 0.7586 0.7643 0.8084 1.6748 0.7589 1.6618 0.7967 0.7959 0.7616 1.6603 0.7917 1.6970 0.7635 1.6409 0.7691 3.6705 1.0033 1.0058 1.0107 1.8127 0.7358 0.7436 0.7586 0.7643 0.8084 1.6748 0.7589 1.6618 0.7967 0.7959 0.7616 1.6603 0.7917 1.6970 0.7635 1.6409 0.7691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9605 0.9650 0.9033 0.7672 0.4868 0.5030 0.2435 0.2356 0.7562 0.7665 0.1557 0.6531 0.7582 0.6377 0.6090 0.7579 0.1864 0.1565 0.7138 0.7564 0.7700 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007596463 -781.663213612756 -5.63634 5.69314 0.05680 -9.39440 8.72832 -0.66609 -4.26584 4.06006 -0.20578 0.69946 1.77789