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:1.8496,.2805,.0752;1.8203,-.6078,1.1434;1.3141,1.5177,.4514;3.1562,.4514,-.3718;1.0272,-.2932,-1.0447;.5629,-1.2074,-.863;.3303,.335,-1.4917;-2.4735,1.1808,.2485;-1.9104,-2.4572,1.8821;-1.786,1.1,2.6147;-.6741,1.152,-2.1756;-.3366,2.0542,-2.2053;-.1527,-2.4678,-.6631;-.8673,-2.2907,.0045;-1.4951,1.2,-1.6189;.4484,-3.087,-.2343;-2.0621,-1.9097,1.1048;-1.8681,-.9988,1.3972;-2.8548,1.2859,-.6449;-3.341,.4684,-.7976;-1.5563,.7632,1.7415;-.6497,1.0472,1.5829; 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 672.9212326555 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 2.046e-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:1.8496,.2805,.0752;1.8203,-.6078,1.1434;1.3141,1.5177,.4514;3.1562,.4514,-.3718;1.0272,-.2932,-1.0447;.5629,-1.2074,-.863;.3303,.335,-1.4917;-2.4735,1.1808,.2485;-1.9104,-2.4572,1.8821;-1.786,1.1,2.6147;-.6741,1.152,-2.1756;-.3366,2.0542,-2.2053;-.1527,-2.4678,-.6631;-.8673,-2.2907,.0045;-1.4951,1.2,-1.6189;.4484,-3.087,-.2343;-2.0621,-1.9097,1.1048;-1.8681,-.9988,1.3972;-2.8548,1.2859,-.6449;-3.341,.4684,-.7976;-1.5563,.7632,1.7415;-.6497,1.0472,1.5829; 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 1550 GEPOL Volume 1048.0021 GEPOL Surface-area 780.8594 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72928260 672.92123266 -1454.65051525 -2424.93699828 970.28648303 -0.07351839 -1558.63612182 776.90683922 2.00620724 46.000029832541 46.000029832541 92.000059665082 -49.233238775597 -4.186847328588 -53.420086104185 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 -681.6663 -681.5563 -681.4726 -531.0278 -530.8741 -530.5416 -530.5335 -530.3229 -530.3137 -192.2017 -35.6074 -34.3305 -34.2396 -31.3678 -30.8619 -30.6442 -30.3639 -30.0967 -29.9644 -17.6454 -17.2503 -16.5538 -16.3164 -16.2511 -16.1663 -16.0003 -15.9509 -15.2319 -14.9717 -13.5737 -13.1981 -13.0101 -12.9196 -12.7304 -12.3911 -12.2940 -12.0862 -11.8741 -11.7719 -11.4635 -11.1637 -10.6314 -10.4823 -10.3477 -10.1896 -10.1797 2.7992 4.1539 4.2618 4.8011 5.3462 5.8725 6.7264 6.9985 7.1265 7.9356 8.1230 8.4610 9.2351 9.5043 10.1171 10.5303 11.4791 13.5828 13.7387 15.1670 21.5215 22.7938 23.3300 23.3596 23.6315 23.8772 24.3776 25.1156 25.3991 25.6721 26.1923 26.6832 26.9349 27.2515 27.6367 28.5160 28.6517 29.4291 29.7625 29.9123 30.0865 30.5354 31.6473 31.7939 31.9314 32.3194 32.5117 32.6455 32.7439 32.9023 33.1508 33.3204 33.9842 34.2456 34.5612 34.9702 35.2185 35.3092 35.6157 35.9312 36.5409 37.1069 37.5648 38.0780 39.3465 40.7473 41.7086 44.9561 45.4826 45.6572 47.2238 47.6820 47.8490 47.9779 48.0302 48.0804 48.1335 48.2122 48.3931 48.5005 48.5754 48.6762 48.9633 49.0100 49.2592 49.7376 49.8823 50.0666 51.0819 51.1818 52.3424 52.5643 52.7247 53.8895 54.5799 54.7480 56.1329 60.2297 65.4553 65.7370 66.7646 67.7720 68.2373 68.7394 69.7025 70.4557 70.7610 72.6439 73.4312 74.2271 75.0082 75.4702 77.3414 80.7023 82.3974 87.9744 88.6303 88.7558 270.0660 686.9921 691.0876 691.1180 694.8985 695.9807 698.9475 890.2668 890.9017 899.1719 -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 0.714853 -0.403014 -0.411063 -0.392803 -0.826247 0.527170 0.527243 0.470046 0.466781 0.485211 -0.906988 0.474464 -0.906392 0.477813 0.476064 0.474324 -0.903023 0.470204 -0.902217 0.465534 -0.862623 0.484663 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 4.2851 9.4030 9.4111 9.3928 8.8262 0.4728 0.4728 0.5300 0.5332 0.5148 8.9070 0.5255 8.9064 0.5222 0.5239 0.5257 8.9030 0.5298 8.9022 0.5345 8.8626 0.5153 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 0.7149 -0.4030 -0.4111 -0.3928 -0.8262 0.5272 0.5272 0.4700 0.4668 0.4852 -0.9070 0.4745 -0.9064 0.4778 0.4761 0.4743 -0.9030 0.4702 -0.9022 0.4655 -0.8626 0.4847 3.6534 0.9958 0.9891 1.0093 1.8020 0.7435 0.7433 0.7986 0.7670 0.7506 1.6630 0.7604 1.6655 0.7985 0.8013 0.7610 1.6500 0.7978 1.6530 0.7681 1.7347 0.7629 3.6534 0.9958 0.9891 1.0093 1.8020 0.7435 0.7433 0.7986 0.7670 0.7506 1.6630 0.7604 1.6655 0.7985 0.8013 0.7610 1.6500 0.7978 1.6530 0.7681 1.7347 0.7629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9546 0.9105 0.9811 0.7555 0.4952 0.4967 0.2417 0.2395 0.6773 0.1197 0.7676 0.7491 0.7588 0.6220 0.6215 0.7586 0.1751 0.1779 0.6780 0.1163 0.7682 0.7184 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 17 20 18 19 20 21 -0.008244163 -781.664800309246 -21.01705 17.84335 -3.17370 -4.10654 3.50197 -0.60457 -0.62406 2.69070 2.06664 3.83522 9.74835 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:1.8504,.2751,.0745;1.824,-.6238,1.1322;1.3183,1.5081,.4653;3.1546,.4495,-.3755;1.0243,-.2903,-1.0462;.5593,-1.2038,-.8644;.3284,.3405,-1.4912;-2.476,1.1745,.2448;-1.9043,-2.4538,1.8891;-1.791,1.1053,2.6067;-.6744,1.1588,-2.1751;-.3364,2.0608,-2.2048;-.153,-2.4658,-.6585;-.8682,-2.2892,.0083;-1.4957,1.2072,-1.6185;.4519,-3.0795,-.2265;-2.0602,-1.911,1.1098;-1.8668,-.9984,1.3968;-2.8581,1.2828,-.6476;-3.3385,.4629,-.8032;-1.5575,.761,1.7378;-.65,1.0453,1.5813; 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 673.1210967494 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 2.044e-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 0.018 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:1.8504,.2751,.0745;1.824,-.6238,1.1322;1.3183,1.5081,.4653;3.1546,.4495,-.3755;1.0243,-.2903,-1.0462;.5593,-1.2038,-.8644;.3284,.3405,-1.4912;-2.476,1.1745,.2448;-1.9043,-2.4538,1.8891;-1.791,1.1053,2.6067;-.6744,1.1588,-2.1751;-.3364,2.0608,-2.2048;-.153,-2.4658,-.6585;-.8682,-2.2892,.0083;-1.4957,1.2072,-1.6185;.4519,-3.0795,-.2265;-2.0602,-1.911,1.1098;-1.8668,-.9984,1.3968;-2.8581,1.2828,-.6476;-3.3385,.4629,-.8032;-1.5575,.761,1.7378;-.65,1.0453,1.5813; 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 1549 GEPOL Volume 1047.3705 GEPOL Surface-area 780.1721 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72940589 673.12109675 -1454.85050264 -2425.32161168 970.47110904 -0.07351998 -1558.64743672 776.91803083 2.00619290 46.000029731317 46.000029731317 92.000059462634 -49.234581779845 -4.187071303377 -53.421653083222 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 -681.6687 -681.5539 -681.4726 -531.0251 -530.8810 -530.5378 -530.5342 -530.3202 -530.3046 -192.1921 -35.6189 -34.3381 -34.2451 -31.3677 -30.8659 -30.6443 -30.3653 -30.0982 -29.9645 -17.6467 -17.2550 -16.5512 -16.3154 -16.2514 -16.1673 -15.9986 -15.9555 -15.2393 -14.9790 -13.5756 -13.2014 -13.0156 -12.9217 -12.7345 -12.3935 -12.2963 -12.0881 -11.8751 -11.7757 -11.4635 -11.1628 -10.6331 -10.4809 -10.3461 -10.1887 -10.1782 2.8012 4.1565 4.2624 4.8051 5.3493 5.8753 6.7339 7.0039 7.1340 7.9432 8.1314 8.4645 9.2510 9.5085 10.1249 10.5369 11.4898 13.5955 13.7582 15.1851 21.5175 22.7977 23.3328 23.3551 23.6323 23.8764 24.3747 25.1153 25.4022 25.6766 26.1929 26.6871 26.9409 27.2530 27.6454 28.5082 28.6448 29.4470 29.7688 29.9107 30.0866 30.5191 31.6338 31.8062 31.9258 32.3186 32.5228 32.6419 32.7455 32.8976 33.1514 33.3193 33.9900 34.2283 34.5753 34.9776 35.2185 35.3304 35.6468 35.9198 36.5489 37.1189 37.5794 38.0977 39.3805 40.7508 41.7169 44.9765 45.5167 45.6909 47.2285 47.6830 47.8507 47.9747 48.0297 48.0794 48.1361 48.2140 48.3939 48.5010 48.5762 48.6765 48.9689 49.0516 49.2589 49.7319 49.8809 50.0789 51.1036 51.2031 52.3555 52.5666 52.7325 53.8912 54.5767 54.7617 56.1455 60.2580 65.4686 65.7767 66.8043 67.8005 68.2514 68.7669 69.7114 70.4778 70.7817 72.6435 73.4694 74.2558 75.0175 75.4874 77.3586 80.7112 82.4200 88.0156 88.6742 88.7939 270.1130 686.9958 691.1219 691.1334 694.9189 695.9916 698.9544 890.2998 890.9219 899.1978 -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 0.712618 -0.402222 -0.410147 -0.392189 -0.826093 0.527234 0.527181 0.470028 0.466748 0.485230 -0.906980 0.474516 -0.906580 0.477803 0.476048 0.474194 -0.903211 0.470412 -0.902109 0.465450 -0.862630 0.484702 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 4.2874 9.4022 9.4101 9.3922 8.8261 0.4728 0.4728 0.5300 0.5333 0.5148 8.9070 0.5255 8.9066 0.5222 0.5240 0.5258 8.9032 0.5296 8.9021 0.5346 8.8626 0.5153 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 0.7126 -0.4022 -0.4101 -0.3922 -0.8261 0.5272 0.5272 0.4700 0.4667 0.4852 -0.9070 0.4745 -0.9066 0.4778 0.4760 0.4742 -0.9032 0.4704 -0.9021 0.4654 -0.8626 0.4847 3.6561 0.9966 0.9904 1.0099 1.8021 0.7434 0.7434 0.7986 0.7670 0.7505 1.6630 0.7603 1.6652 0.7985 0.8012 0.7612 1.6499 0.7977 1.6532 0.7681 1.7348 0.7630 3.6561 0.9966 0.9904 1.0099 1.8021 0.7434 0.7434 0.7986 0.7670 0.7505 1.6630 0.7603 1.6652 0.7985 0.8012 0.7612 1.6499 0.7977 1.6532 0.7681 1.7348 0.7630 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9556 0.9114 0.9818 0.7557 0.4955 0.4965 0.2415 0.2397 0.6772 0.1198 0.7677 0.7491 0.7588 0.6219 0.6212 0.7587 0.1754 0.1779 0.6775 0.1166 0.7683 0.7182 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 17 20 18 19 20 21 -0.008248632 -781.664815903074 -21.02600 17.85681 -3.16918 -4.03025 3.46067 -0.56957 -0.62351 2.68585 2.06234 3.82379 9.71931 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:1.8504,.2751,.0745;1.824,-.6238,1.1322;1.3183,1.5081,.4653;3.1546,.4495,-.3755;1.0243,-.2903,-1.0462;.5593,-1.2038,-.8644;.3284,.3405,-1.4912;-2.476,1.1745,.2448;-1.9043,-2.4538,1.8891;-1.791,1.1053,2.6067;-.6744,1.1588,-2.1751;-.3364,2.0608,-2.2048;-.153,-2.4658,-.6585;-.8682,-2.2892,.0083;-1.4957,1.2072,-1.6185;.4519,-3.0795,-.2265;-2.0602,-1.911,1.1098;-1.8668,-.9984,1.3968;-2.8581,1.2828,-.6476;-3.3385,.4629,-.8032;-1.5575,.761,1.7378;-.65,1.0453,1.5813; 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 673.1210967494 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 2.044e-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:1.8504,.2751,.0745;1.824,-.6238,1.1322;1.3183,1.5081,.4653;3.1546,.4495,-.3755;1.0243,-.2903,-1.0462;.5593,-1.2038,-.8644;.3284,.3405,-1.4912;-2.476,1.1745,.2448;-1.9043,-2.4538,1.8891;-1.791,1.1053,2.6067;-.6744,1.1588,-2.1751;-.3364,2.0608,-2.2048;-.153,-2.4658,-.6585;-.8682,-2.2892,.0083;-1.4957,1.2072,-1.6185;.4519,-3.0795,-.2265;-2.0602,-1.911,1.1098;-1.8668,-.9984,1.3968;-2.8581,1.2828,-.6476;-3.3385,.4629,-.8032;-1.5575,.761,1.7378;-.65,1.0453,1.5813; 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 1549 GEPOL Volume 1047.3705 GEPOL Surface-area 780.1721 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72939291 673.12109675 -1454.85048966 -2425.32036035 970.46987068 -0.07352002 -1558.64636732 776.91697441 2.00619425 46.000029730745 46.000029730745 92.000059461489 -49.234556461323 -4.187070136372 -53.421626597694 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 -681.6665 -681.5514 -681.4700 -531.0239 -530.8801 -530.5375 -530.5348 -530.3186 -530.3048 -192.1876 -35.6174 -34.3369 -34.2437 -31.3670 -30.8656 -30.6441 -30.3648 -30.0977 -29.9641 -17.6454 -17.2543 -16.5510 -16.3150 -16.2515 -16.1669 -15.9981 -15.9544 -15.2381 -14.9781 -13.5751 -13.2009 -13.0150 -12.9209 -12.7336 -12.3927 -12.2959 -12.0873 -11.8742 -11.7753 -11.4625 -11.1621 -10.6328 -10.4805 -10.3460 -10.1886 -10.1775 2.8015 4.1566 4.2625 4.8053 5.3495 5.8755 6.7344 7.0043 7.1347 7.9435 8.1318 8.4648 9.2512 9.5091 10.1255 10.5379 11.4917 13.5973 13.7600 15.1870 21.5177 22.7982 23.3332 23.3555 23.6326 23.8767 24.3752 25.1155 25.4028 25.6772 26.1931 26.6873 26.9414 27.2533 27.6456 28.5086 28.6451 29.4474 29.7693 29.9110 30.0870 30.5193 31.6341 31.8066 31.9263 32.3190 32.5230 32.6424 32.7460 32.8979 33.1517 33.3198 33.9904 34.2285 34.5756 34.9781 35.2191 35.3308 35.6473 35.9203 36.5493 37.1194 37.5799 38.0983 39.3809 40.7512 41.7172 44.9776 45.5177 45.6919 47.2288 47.6832 47.8509 47.9748 48.0299 48.0797 48.1363 48.2143 48.3942 48.5012 48.5768 48.6769 48.9693 49.0524 49.2592 49.7327 49.8814 50.0796 51.1042 51.2037 52.3558 52.5671 52.7330 53.8918 54.5772 54.7621 56.1462 60.2599 65.4690 65.7784 66.8061 67.8009 68.2519 68.7669 69.7117 70.4798 70.7838 72.6437 73.4698 74.2562 75.0178 75.4877 77.3593 80.7119 82.4216 88.0173 88.6761 88.7958 270.1168 686.9964 691.1225 691.1338 694.9194 695.9917 698.9552 890.3019 890.9242 899.1999 -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 0.712692 -0.402233 -0.410153 -0.392199 -0.826109 0.527233 0.527176 0.470034 0.466733 0.485235 -0.907002 0.474523 -0.906593 0.477814 0.476056 0.474171 -0.903195 0.470422 -0.902121 0.465449 -0.862612 0.484678 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 4.2873 9.4022 9.4102 9.3922 8.8261 0.4728 0.4728 0.5300 0.5333 0.5148 8.9070 0.5255 8.9066 0.5222 0.5239 0.5258 8.9032 0.5296 8.9021 0.5346 8.8626 0.5153 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 0.7127 -0.4022 -0.4102 -0.3922 -0.8261 0.5272 0.5272 0.4700 0.4667 0.4852 -0.9070 0.4745 -0.9066 0.4778 0.4761 0.4742 -0.9032 0.4704 -0.9021 0.4654 -0.8626 0.4847 3.6561 0.9966 0.9904 1.0099 1.8021 0.7434 0.7434 0.7986 0.7671 0.7505 1.6630 0.7603 1.6652 0.7985 0.8012 0.7613 1.6499 0.7977 1.6531 0.7681 1.7348 0.7630 3.6561 0.9966 0.9904 1.0099 1.8021 0.7434 0.7434 0.7986 0.7671 0.7505 1.6630 0.7603 1.6652 0.7985 0.8012 0.7613 1.6499 0.7977 1.6531 0.7681 1.7348 0.7630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9556 0.9114 0.9818 0.7556 0.4955 0.4965 0.2415 0.2397 0.6772 0.1198 0.7677 0.7491 0.7588 0.6219 0.6212 0.7587 0.1754 0.1779 0.6775 0.1166 0.7683 0.7182 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 17 20 18 19 20 21 -0.008248632 -781.664802921946 -21.02600 17.85676 -3.16924 -4.03025 3.46067 -0.56957 -0.62351 2.68602 2.06251 3.82393 9.71966