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:-.1412,.7105,.5557;-.5793,.0593,1.6965;-.3759,2.0807,.648;1.2224,.4798,.3602;-.9257,.192,-.614;-1.0767,-.8428,-.656;-.5861,.5218,-1.533;.3254,3.414,-1.0829;-.6828,-3.7148,1.834;2.0076,-1.2952,1.5538;-.0668,1.0522,-2.8249;.1704,1.9878,-2.6127;-1.3277,-2.2598,-.757;-.8347,-2.7506,-.0439;.7746,.6093,-2.9848;-2.2612,-2.405,-.5663;-.0402,-3.5924,1.1278;.6521,-3.0153,1.5182;.5048,3.5624,-2.0184;-.2252,4.117,-2.3136;1.8785,-1.9698,2.2275;1.3736,-1.5157,2.9096; 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 659.6935728840 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 2.060e-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 0.010 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:-.1412,.7105,.5557;-.5793,.0593,1.6965;-.3759,2.0807,.648;1.2224,.4798,.3602;-.9257,.192,-.614;-1.0767,-.8428,-.656;-.5861,.5218,-1.533;.3254,3.414,-1.0829;-.6828,-3.7148,1.834;2.0076,-1.2952,1.5538;-.0668,1.0522,-2.8249;.1704,1.9878,-2.6127;-1.3277,-2.2598,-.757;-.8347,-2.7506,-.0439;.7746,.6093,-2.9848;-2.2612,-2.405,-.5663;-.0402,-3.5924,1.1278;.6521,-3.0153,1.5182;.5048,3.5624,-2.0184;-.2252,4.117,-2.3136;1.8785,-1.9698,2.2275;1.3736,-1.5157,2.9096; 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 1578 GEPOL Volume 1050.4537 GEPOL Surface-area 784.5585 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72626906 659.69357288 -1441.41984194 -2398.69237234 957.27253040 -0.06463441 -1558.65932571 776.93305665 2.00616940 46.000008118880 46.000008118880 92.000016237760 -49.233578045629 -4.184522556960 -53.418100602588 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 -681.6886 -681.6547 -681.6440 -531.0999 -530.6013 -530.5919 -530.5482 -530.5336 -530.2328 -192.2523 -35.7154 -34.4134 -34.3671 -31.4294 -30.7451 -30.6258 -30.4379 -30.2052 -29.9309 -17.6813 -17.3481 -16.3270 -16.3079 -16.1890 -16.1502 -16.0248 -15.9777 -15.3222 -15.0457 -13.5877 -13.1355 -13.0756 -12.9072 -12.7181 -12.4458 -12.3271 -12.2701 -12.0119 -11.8946 -11.5660 -11.2469 -10.5687 -10.4092 -10.3463 -10.2918 -10.1138 3.1797 3.5329 4.3303 4.8022 5.3093 5.9301 6.0237 6.8294 7.4442 7.9577 8.0680 8.6117 8.6928 9.4748 10.1853 10.6985 11.4380 12.9572 14.0851 15.0003 22.1348 22.2606 22.5907 23.2534 23.6823 24.1332 24.3891 25.2084 25.4114 25.5430 25.7919 26.7097 27.1075 27.1687 27.6320 27.7791 28.2900 28.7223 29.5050 29.8161 30.1286 30.9451 31.2738 31.4826 31.6694 31.9273 32.1053 32.1456 32.2913 32.7274 32.9539 33.3966 33.6802 33.9637 34.3753 34.5761 35.0441 35.6750 36.2237 36.6072 37.0602 37.1383 37.8751 40.0023 40.2555 40.8679 41.8726 45.0733 45.8725 46.1603 47.3112 47.5397 47.6167 47.8291 47.8762 48.0632 48.1854 48.2754 48.3457 48.3763 48.5458 48.6162 48.7660 48.9012 49.0175 49.1317 49.1929 49.2996 49.9351 51.7412 52.0110 52.3402 52.8058 53.3178 53.9998 56.0970 56.7829 60.4025 65.2276 65.3269 66.8058 67.1279 68.2844 68.6484 69.3313 69.7034 70.1386 72.6219 72.8454 74.3484 74.4470 75.8567 76.8224 80.5328 82.5803 88.0196 88.9673 89.0344 270.2075 687.3693 688.2212 691.9144 694.4070 696.0180 698.7166 890.4066 891.5277 899.3230 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 0.702536 -0.393362 -0.396439 -0.402951 -0.819023 0.531599 0.524418 0.470352 0.463832 0.469791 -0.899627 0.476379 -0.910093 0.481237 0.475341 0.474672 -0.908313 0.465837 -0.874406 0.473903 -0.875350 0.469668 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 4.2975 9.3934 9.3964 9.4030 8.8190 0.4684 0.4756 0.5296 0.5362 0.5302 8.8996 0.5236 8.9101 0.5188 0.5247 0.5253 8.9083 0.5342 8.8744 0.5261 8.8754 0.5303 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 0.7025 -0.3934 -0.3964 -0.4030 -0.8190 0.5316 0.5244 0.4704 0.4638 0.4698 -0.8996 0.4764 -0.9101 0.4812 0.4753 0.4747 -0.9083 0.4658 -0.8744 0.4739 -0.8754 0.4697 3.6695 1.0062 1.0057 1.0028 1.8142 0.7359 0.7460 0.7771 0.7692 0.7787 1.6746 0.7974 1.6593 0.7959 0.7594 0.7598 1.6434 0.8078 1.6818 0.7601 1.6807 0.7670 3.6695 1.0062 1.0057 1.0028 1.8142 0.7359 0.7460 0.7771 0.7692 0.7787 1.6746 0.7974 1.6593 0.7959 0.7594 0.7598 1.6434 0.8078 1.6818 0.7601 1.6807 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9618 0.9367 0.9280 0.7645 0.4861 0.5087 0.2442 0.2316 0.7385 0.7696 0.7402 0.6380 0.7585 0.1590 0.6127 0.7587 0.1810 0.6600 0.1481 0.7619 0.7610 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007734449 -781.663368319408 -0.63865 -0.46194 -1.10059 -7.78605 7.72379 -0.06226 -7.03921 6.58311 -0.45609 1.19298 3.03230 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:-.1412,.709,.5559;-.5825,.0585,1.6961;-.3753,2.0798,.6486;1.2226,.4772,.3627;-.9244,.1912,-.6143;-1.0762,-.8436,-.6564;-.5841,.5208,-1.533;.3288,3.4168,-1.0832;-.6825,-3.7122,1.8347;1.9936,-1.2844,1.5521;-.0657,1.0513,-2.825;.1693,1.9875,-2.6128;-1.3288,-2.2597,-.7572;-.836,-2.7511,-.0441;.7768,.6112,-2.9858;-2.2624,-2.4034,-.5657;-.0403,-3.5911,1.1281;.6536,-3.0158,1.5185;.5044,3.5619,-2.0198;-.2269,4.1155,-2.3136;1.8828,-1.9677,2.2226;1.38,-1.5262,2.9155; 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 659.7189874213 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 2.057e-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 0.008 sec Total time needed 0.016 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:-.1412,.709,.5559;-.5825,.0585,1.6961;-.3753,2.0798,.6486;1.2226,.4772,.3627;-.9244,.1912,-.6143;-1.0762,-.8436,-.6564;-.5841,.5208,-1.533;.3288,3.4168,-1.0832;-.6825,-3.7122,1.8347;1.9936,-1.2844,1.5521;-.0657,1.0513,-2.825;.1693,1.9875,-2.6128;-1.3288,-2.2597,-.7572;-.836,-2.7511,-.0441;.7768,.6112,-2.9858;-2.2624,-2.4034,-.5657;-.0403,-3.5911,1.1281;.6536,-3.0158,1.5185;.5044,3.5619,-2.0198;-.2269,4.1155,-2.3136;1.8828,-1.9677,2.2226;1.38,-1.5262,2.9155; 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 1576 GEPOL Volume 1050.5214 GEPOL Surface-area 784.7310 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72635364 659.71898742 -1441.44534106 -2398.74221303 957.29687197 -0.06471177 -1558.65361279 776.92725915 2.00617702 46.000006894008 46.000006894008 92.000013788016 -49.232901460917 -4.184493729243 -53.417395190160 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 -681.6869 -681.6815 -681.6409 -531.0941 -530.5974 -530.5926 -530.5402 -530.5268 -530.2363 -192.2536 -35.7168 -34.4088 -34.3770 -31.4304 -30.7450 -30.6129 -30.4304 -30.2045 -29.9308 -17.6837 -17.3495 -16.3232 -16.3086 -16.1894 -16.1338 -16.0247 -15.9753 -15.3257 -15.0443 -13.5901 -13.1379 -13.0778 -12.9054 -12.7157 -12.4425 -12.3266 -12.2730 -12.0128 -11.8946 -11.5703 -11.2511 -10.5698 -10.4085 -10.3410 -10.2869 -10.1151 3.1791 3.5318 4.3308 4.8025 5.3079 5.9281 6.0333 6.8286 7.4334 7.9528 8.0872 8.6090 8.6863 9.4710 10.1907 10.6932 11.4445 12.9597 14.0805 15.0000 22.1329 22.2625 22.5915 23.2595 23.6803 24.1308 24.3888 25.2094 25.4079 25.5454 25.7968 26.7103 27.1049 27.1667 27.6306 27.7805 28.3013 28.7249 29.5074 29.8132 30.1296 30.9497 31.2750 31.4849 31.6657 31.9289 32.1049 32.1480 32.2947 32.7244 32.9520 33.3943 33.6712 33.9629 34.3710 34.5800 35.0426 35.6596 36.2147 36.6056 37.0610 37.1230 37.8569 40.0097 40.2948 40.8840 41.8768 45.0701 45.8538 46.1668 47.3265 47.5409 47.6224 47.8312 47.8769 48.0654 48.1860 48.2784 48.3447 48.3908 48.5473 48.6149 48.7727 48.8994 49.0031 49.1306 49.2206 49.2978 49.9434 51.7363 52.0269 52.3404 52.8043 53.3193 54.0008 56.0820 56.7711 60.4173 65.2230 65.3295 66.8001 67.1185 68.2856 68.6486 69.3291 69.6984 70.1401 72.5790 72.8473 74.3359 74.4439 75.8545 76.8342 80.5423 82.5896 88.0188 88.9682 89.0185 270.2052 687.3942 688.2306 691.9199 694.4108 696.0149 698.7223 890.3830 891.5242 899.3108 -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 0.702883 -0.393500 -0.396782 -0.403026 -0.818636 0.531658 0.524483 0.470340 0.463881 0.469787 -0.899703 0.476417 -0.910062 0.481298 0.475320 0.474736 -0.908208 0.465619 -0.874220 0.473916 -0.875572 0.469371 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 4.2971 9.3935 9.3968 9.4030 8.8186 0.4683 0.4755 0.5297 0.5361 0.5302 8.8997 0.5236 8.9101 0.5187 0.5247 0.5253 8.9082 0.5344 8.8742 0.5261 8.8756 0.5306 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 0.7029 -0.3935 -0.3968 -0.4030 -0.8186 0.5317 0.5245 0.4703 0.4639 0.4698 -0.8997 0.4764 -0.9101 0.4813 0.4753 0.4747 -0.9082 0.4656 -0.8742 0.4739 -0.8756 0.4694 3.6690 1.0059 1.0052 1.0030 1.8146 0.7358 0.7459 0.7770 0.7692 0.7794 1.6745 0.7973 1.6594 0.7958 0.7594 0.7598 1.6435 0.8081 1.6820 0.7601 1.6803 0.7670 3.6690 1.0059 1.0052 1.0030 1.8146 0.7358 0.7459 0.7770 0.7692 0.7794 1.6745 0.7973 1.6594 0.7958 0.7594 0.7598 1.6435 0.8081 1.6820 0.7601 1.6803 0.7670 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9619 0.9366 0.9265 0.7654 0.4858 0.5086 0.2443 0.2316 0.7388 0.7696 0.7391 0.6379 0.7586 0.1590 0.6126 0.7586 0.1810 0.6601 0.1482 0.7619 0.7615 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007735588 -781.663396239986 -0.64072 -0.46987 -1.11059 -7.77378 7.71426 -0.05951 -7.03649 6.58899 -0.44750 1.19884 3.04720 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:-.1419,.7066,.5561;-.5846,.0559,1.6957;-.3751,2.0778,.65;1.2225,.4748,.3644;-.9232,.19,-.6148;-1.0756,-.8451,-.6576;-.583,.5203,-1.5332;.329,3.4181,-1.084;-.6813,-3.7087,1.8363;1.991,-1.281,1.5531;-.0647,1.0521,-2.8249;.1719,1.9877,-2.6115;-1.3306,-2.2599,-.7572;-.8379,-2.7513,-.044;.7776,.612,-2.9873;-2.2644,-2.402,-.5649;-.0405,-3.5895,1.1279;.6539,-3.0131,1.5154;.5039,3.563,-2.0207;-.2288,4.1146,-2.3144;1.8834,-1.9678,2.2211;1.3843,-1.5291,2.9185; 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 659.7525192737 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 2.055e-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 0.008 sec Total time needed 0.015 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:-.1419,.7066,.5561;-.5846,.0559,1.6957;-.3751,2.0778,.65;1.2225,.4748,.3644;-.9232,.19,-.6148;-1.0756,-.8451,-.6576;-.583,.5203,-1.5332;.329,3.4181,-1.084;-.6813,-3.7087,1.8363;1.991,-1.281,1.5531;-.0647,1.0521,-2.8249;.1719,1.9877,-2.6115;-1.3306,-2.2599,-.7572;-.8379,-2.7513,-.044;.7776,.612,-2.9873;-2.2644,-2.402,-.5649;-.0405,-3.5895,1.1279;.6539,-3.0131,1.5154;.5039,3.563,-2.0207;-.2288,4.1146,-2.3144;1.8834,-1.9678,2.2211;1.3843,-1.5291,2.9185; 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 1577 GEPOL Volume 1050.4961 GEPOL Surface-area 784.7789 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72636260 659.75251927 -1441.47888188 -2398.81204882 957.33316694 -0.06474622 -1558.65383709 776.92747448 2.00617675 46.000004827117 46.000004827117 92.000009654235 -49.232914332950 -4.184519408689 -53.417433741639 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 -681.6791 -681.6736 -681.6411 -531.0982 -530.6001 -530.5898 -530.5428 -530.5387 -530.2358 -192.2531 -35.7126 -34.4053 -34.3717 -31.4331 -30.7465 -30.6148 -30.4320 -30.2048 -29.9314 -17.6852 -17.3525 -16.3213 -16.3092 -16.1885 -16.1334 -16.0248 -15.9737 -15.3227 -15.0407 -13.5898 -13.1379 -13.0766 -12.9058 -12.7156 -12.4437 -12.3266 -12.2716 -12.0139 -11.8929 -11.5674 -11.2508 -10.5709 -10.4096 -10.3423 -10.2877 -10.1158 3.1794 3.5309 4.3301 4.8026 5.3080 5.9260 6.0363 6.8277 7.4323 7.9510 8.0894 8.6087 8.6906 9.4747 10.1897 10.6925 11.4584 12.9538 14.0780 14.9986 22.1271 22.2596 22.5925 23.2562 23.6768 24.1292 24.3860 25.2102 25.4072 25.5448 25.7964 26.7107 27.1027 27.1663 27.6355 27.7829 28.3024 28.7275 29.5103 29.8113 30.1334 30.9509 31.2752 31.4867 31.6633 31.9267 32.1070 32.1540 32.3018 32.7239 32.9523 33.3937 33.6674 33.9622 34.3737 34.5835 35.0427 35.6525 36.2093 36.6036 37.0663 37.1201 37.8470 40.0076 40.3062 40.8913 41.8736 45.0677 45.8543 46.1725 47.3271 47.5373 47.6210 47.8308 47.8752 48.0662 48.1860 48.2778 48.3423 48.3907 48.5474 48.6145 48.7719 48.8938 49.0011 49.1295 49.2242 49.2932 49.9467 51.7352 52.0278 52.3383 52.8031 53.3200 54.0026 56.0816 56.7747 60.4441 65.2154 65.3330 66.7912 67.1162 68.2933 68.6547 69.3262 69.6916 70.1417 72.5781 72.8419 74.3423 74.4495 75.8594 76.8456 80.5502 82.6055 88.0068 88.9653 89.0159 270.2075 687.3940 688.2281 691.9245 694.4236 696.0221 698.7205 890.3797 891.5225 899.3050 -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 0.702817 -0.393558 -0.397083 -0.403100 -0.818394 0.531737 0.524534 0.470362 0.463886 0.469894 -0.899730 0.476422 -0.909974 0.481339 0.475276 0.474779 -0.908210 0.465650 -0.874129 0.473946 -0.875861 0.469398 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 4.2972 9.3936 9.3971 9.4031 8.8184 0.4683 0.4755 0.5296 0.5361 0.5301 8.8997 0.5236 8.9100 0.5187 0.5247 0.5252 8.9082 0.5343 8.8741 0.5261 8.8759 0.5306 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 0.7028 -0.3936 -0.3971 -0.4031 -0.8184 0.5317 0.5245 0.4704 0.4639 0.4699 -0.8997 0.4764 -0.9100 0.4813 0.4753 0.4748 -0.9082 0.4657 -0.8741 0.4739 -0.8759 0.4694 3.6690 1.0058 1.0047 1.0030 1.8149 0.7356 0.7459 0.7769 0.7692 0.7794 1.6745 0.7973 1.6596 0.7957 0.7594 0.7597 1.6435 0.8081 1.6822 0.7600 1.6801 0.7670 3.6690 1.0058 1.0047 1.0030 1.8149 0.7356 0.7459 0.7769 0.7692 0.7794 1.6745 0.7973 1.6596 0.7957 0.7594 0.7597 1.6435 0.8081 1.6822 0.7600 1.6801 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9619 0.9363 0.9260 0.7661 0.4854 0.5085 0.2446 0.2316 0.7389 0.7696 0.7387 0.6378 0.7586 0.1591 0.6125 0.7586 0.1811 0.6601 0.1483 0.7619 0.7615 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007736447 -781.663391728701 -0.63409 -0.47483 -1.10892 -7.75295 7.69756 -0.05539 -7.03898 6.59328 -0.44571 1.19642 3.04107 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:-.1423,.704,.5561;-.5863,.0539,1.6955;-.3741,2.0759,.6502;1.2224,.4713,.3657;-.9222,.1888,-.6151;-1.077,-.8464,-.6575;-.5818,.5189,-1.5334;.3295,3.4193,-1.0848;-.681,-3.7062,1.8355;1.987,-1.2781,1.5533;-.0632,1.0513,-2.8248;.1692,1.9884,-2.6126;-1.3327,-2.2595,-.7574;-.8391,-2.7503,-.0443;.7813,.615,-2.9858;-2.2663,-2.4014,-.5642;-.0402,-3.586,1.1273;.655,-3.0116,1.5164;.5031,3.5624,-2.022;-.229,4.1156,-2.3148;1.8864,-1.9671,2.2204;1.387,-1.5327,2.92; 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 659.8275900160 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 2.052e-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:-.1423,.704,.5561;-.5863,.0539,1.6955;-.3741,2.0759,.6502;1.2224,.4713,.3657;-.9222,.1888,-.6151;-1.077,-.8464,-.6575;-.5818,.5189,-1.5334;.3295,3.4193,-1.0848;-.681,-3.7062,1.8355;1.987,-1.2781,1.5533;-.0632,1.0513,-2.8248;.1692,1.9884,-2.6126;-1.3327,-2.2595,-.7574;-.8391,-2.7503,-.0443;.7813,.615,-2.9858;-2.2663,-2.4014,-.5642;-.0402,-3.586,1.1273;.655,-3.0116,1.5164;.5031,3.5624,-2.022;-.229,4.1156,-2.3148;1.8864,-1.9671,2.2204;1.387,-1.5327,2.92; 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 1578 GEPOL Volume 1050.4141 GEPOL Surface-area 784.7908 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72639057 659.82759002 -1441.55398058 -2398.96650200 957.41252142 -0.06476866 -1558.65390852 776.92751796 2.00617673 46.000003362109 46.000003362109 92.000006724219 -49.232950005160 -4.184560175319 -53.417510180478 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 -681.6828 -681.6773 -681.6400 -531.0907 -530.5993 -530.5924 -530.5460 -530.5264 -530.2377 -192.2513 -35.7109 -34.4033 -34.3712 -31.4326 -30.7474 -30.6135 -30.4315 -30.2041 -29.9323 -17.6863 -17.3539 -16.3205 -16.3104 -16.1876 -16.1302 -16.0247 -15.9728 -15.3219 -15.0386 -13.5911 -13.1398 -13.0775 -12.9046 -12.7147 -12.4424 -12.3267 -12.2706 -12.0144 -11.8920 -11.5674 -11.2499 -10.5718 -10.4098 -10.3405 -10.2860 -10.1168 3.1807 3.5308 4.3317 4.8028 5.3084 5.9252 6.0426 6.8270 7.4316 7.9513 8.0973 8.6077 8.6890 9.4763 10.1918 10.6939 11.4744 12.9493 14.0771 14.9977 22.1226 22.2581 22.5900 23.2567 23.6739 24.1247 24.3860 25.2114 25.4045 25.5491 25.7966 26.7103 27.1025 27.1665 27.6345 27.7871 28.3104 28.7299 29.5102 29.8073 30.1337 30.9540 31.2749 31.4900 31.6629 31.9271 32.1121 32.1538 32.3038 32.7223 32.9550 33.3942 33.6629 33.9651 34.3757 34.5855 35.0450 35.6475 36.2086 36.6062 37.0674 37.1176 37.8414 40.0063 40.3261 40.8989 41.8788 45.0688 45.8525 46.1757 47.3318 47.5370 47.6207 47.8308 47.8745 48.0671 48.1870 48.2779 48.3424 48.3947 48.5481 48.6134 48.7758 48.8944 48.9986 49.1278 49.2346 49.2930 49.9536 51.7293 52.0349 52.3359 52.8018 53.3233 54.0025 56.0708 56.7741 60.4745 65.2127 65.3487 66.7821 67.1172 68.2894 68.6546 69.3236 69.6927 70.1459 72.5775 72.8420 74.3409 74.4560 75.8720 76.8642 80.5760 82.6242 87.9973 88.9628 89.0137 270.2131 687.4080 688.2334 691.9340 694.4250 696.0283 698.7291 890.3669 891.5182 899.2941 -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 0.702757 -0.393594 -0.397397 -0.403376 -0.818014 0.531851 0.524599 0.470352 0.463890 0.469869 -0.899790 0.476404 -0.909902 0.481440 0.475281 0.474857 -0.908173 0.465672 -0.874003 0.473965 -0.876003 0.469315 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 4.2972 9.3936 9.3974 9.4034 8.8180 0.4681 0.4754 0.5296 0.5361 0.5301 8.8998 0.5236 8.9099 0.5186 0.5247 0.5251 8.9082 0.5343 8.8740 0.5260 8.8760 0.5307 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 0.7028 -0.3936 -0.3974 -0.4034 -0.8180 0.5319 0.5246 0.4704 0.4639 0.4699 -0.8998 0.4764 -0.9099 0.4814 0.4753 0.4749 -0.9082 0.4657 -0.8740 0.4740 -0.8760 0.4693 3.6691 1.0058 1.0043 1.0027 1.8152 0.7354 0.7458 0.7769 0.7692 0.7797 1.6744 0.7973 1.6598 0.7956 0.7594 0.7597 1.6436 0.8081 1.6824 0.7600 1.6799 0.7670 3.6691 1.0058 1.0043 1.0027 1.8152 0.7354 0.7458 0.7769 0.7692 0.7797 1.6744 0.7973 1.6598 0.7956 0.7594 0.7597 1.6436 0.8081 1.6824 0.7600 1.6799 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9619 0.9361 0.9251 0.7672 0.4848 0.5084 0.2450 0.2316 0.7391 0.7696 0.7382 0.6377 0.7587 0.1592 0.6123 0.7585 0.1811 0.6600 0.1483 0.7619 0.7617 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007737874 -781.663393615297 -0.63584 -0.48096 -1.11679 -7.73091 7.67866 -0.05225 -7.03824 6.59569 -0.44254 1.20241 3.05629 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:-.1423,.704,.5561;-.5863,.0539,1.6955;-.3741,2.0759,.6502;1.2224,.4713,.3657;-.9222,.1888,-.6151;-1.077,-.8464,-.6575;-.5818,.5189,-1.5334;.3295,3.4193,-1.0848;-.681,-3.7062,1.8355;1.987,-1.2781,1.5533;-.0632,1.0513,-2.8248;.1692,1.9884,-2.6126;-1.3327,-2.2595,-.7574;-.8391,-2.7503,-.0443;.7813,.615,-2.9858;-2.2663,-2.4014,-.5642;-.0402,-3.586,1.1273;.655,-3.0116,1.5164;.5031,3.5624,-2.022;-.229,4.1156,-2.3148;1.8864,-1.9671,2.2204;1.387,-1.5327,2.92; 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 659.8275900160 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 2.052e-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:-.1423,.704,.5561;-.5863,.0539,1.6955;-.3741,2.0759,.6502;1.2224,.4713,.3657;-.9222,.1888,-.6151;-1.077,-.8464,-.6575;-.5818,.5189,-1.5334;.3295,3.4193,-1.0848;-.681,-3.7062,1.8355;1.987,-1.2781,1.5533;-.0632,1.0513,-2.8248;.1692,1.9884,-2.6126;-1.3327,-2.2595,-.7574;-.8391,-2.7503,-.0443;.7813,.615,-2.9858;-2.2663,-2.4014,-.5642;-.0402,-3.586,1.1273;.655,-3.0116,1.5164;.5031,3.5624,-2.022;-.229,4.1156,-2.3148;1.8864,-1.9671,2.2204;1.387,-1.5327,2.92; 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 1578 GEPOL Volume 1050.4141 GEPOL Surface-area 784.7908 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72642519 659.82759002 -1441.55401521 -2398.96677685 957.41276165 -0.06477475 -1558.65396154 776.92753635 2.00617675 46.000003343458 46.000003343458 92.000006686916 -49.232897408240 -4.184558109886 -53.417455518126 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 -681.6794 -681.6733 -681.6409 -531.0949 -530.6003 -530.5899 -530.5440 -530.5385 -530.2363 -192.2508 -35.7100 -34.4033 -34.3689 -31.4337 -30.7475 -30.6154 -30.4330 -30.2043 -29.9324 -17.6863 -17.3550 -16.3205 -16.3104 -16.1877 -16.1324 -16.0243 -15.9728 -15.3208 -15.0382 -13.5905 -13.1394 -13.0773 -12.9045 -12.7149 -12.4430 -12.3274 -12.2699 -12.0146 -11.8919 -11.5663 -11.2496 -10.5720 -10.4101 -10.3418 -10.2877 -10.1166 3.1804 3.5306 4.3313 4.8026 5.3085 5.9250 6.0418 6.8270 7.4317 7.9511 8.0968 8.6079 8.6891 9.4761 10.1915 10.6937 11.4744 12.9499 14.0771 14.9981 22.1223 22.2577 22.5898 23.2559 23.6738 24.1244 24.3858 25.2113 25.4041 25.5491 25.7958 26.7100 27.1018 27.1661 27.6344 27.7866 28.3103 28.7295 29.5097 29.8069 30.1333 30.9532 31.2744 31.4897 31.6628 31.9265 32.1120 32.1540 32.3040 32.7228 32.9557 33.3949 33.6633 33.9658 34.3762 34.5856 35.0451 35.6476 36.2089 36.6066 37.0678 37.1181 37.8414 40.0063 40.3265 40.8991 41.8785 45.0692 45.8533 46.1757 47.3308 47.5364 47.6197 47.8307 47.8743 48.0670 48.1868 48.2779 48.3421 48.3921 48.5480 48.6134 48.7755 48.8940 48.9992 49.1275 49.2331 49.2923 49.9535 51.7294 52.0347 52.3355 52.8017 53.3232 54.0021 56.0707 56.7746 60.4745 65.2123 65.3463 66.7828 67.1172 68.2896 68.6546 69.3238 69.6929 70.1462 72.5751 72.8416 74.3409 74.4563 75.8718 76.8635 80.5753 82.6240 87.9984 88.9630 89.0145 270.2136 687.4051 688.2306 691.9308 694.4251 696.0290 698.7270 890.3713 891.5172 899.2966 -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 0.702703 -0.393614 -0.397461 -0.403437 -0.817954 0.531926 0.524631 0.470345 0.463892 0.469861 -0.899787 0.476433 -0.909913 0.481495 0.475245 0.474888 -0.908179 0.465679 -0.873982 0.473974 -0.876110 0.469366 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 4.2973 9.3936 9.3975 9.4034 8.8180 0.4681 0.4754 0.5297 0.5361 0.5301 8.8998 0.5236 8.9099 0.5185 0.5248 0.5251 8.9082 0.5343 8.8740 0.5260 8.8761 0.5306 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 0.7027 -0.3936 -0.3975 -0.4034 -0.8180 0.5319 0.5246 0.4703 0.4639 0.4699 -0.8998 0.4764 -0.9099 0.4815 0.4752 0.4749 -0.9082 0.4657 -0.8740 0.4740 -0.8761 0.4694 3.6692 1.0058 1.0042 1.0027 1.8153 0.7353 0.7458 0.7769 0.7692 0.7797 1.6744 0.7973 1.6598 0.7956 0.7594 0.7597 1.6436 0.8081 1.6824 0.7600 1.6798 0.7669 3.6692 1.0058 1.0042 1.0027 1.8153 0.7353 0.7458 0.7769 0.7692 0.7797 1.6744 0.7973 1.6598 0.7956 0.7594 0.7597 1.6436 0.8081 1.6824 0.7600 1.6798 0.7669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9619 0.9361 0.9248 0.7675 0.4846 0.5084 0.2451 0.2316 0.7391 0.7696 0.7381 0.6377 0.7587 0.1592 0.6122 0.7585 0.1811 0.6600 0.1483 0.7619 0.7617 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007737874 -781.663428238445 -0.63584 -0.48137 -1.11720 -7.73091 7.67809 -0.05282 -7.03824 6.59521 -0.44303 1.20300 3.05778