Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9133,-.914,.2401;-2.0476,-.2127,-.4345;-2.7275,-1.4263,.2693;1.9954,1.2109,1.3816;-3.5161,.7672,-4.3078;1.91,-2.6584,2.3756;-1.9377,1.046,-1.6331;-2.3467,1.8895,-1.4128;1.0875,1.6013,1.109;.3978,1.0478,1.6379;-2.2117,.8426,-2.5611;.9483,1.3506,.1018;-2.6084,.4835,-4.1647;-2.0842,1.0829,-4.7084;3.2411,.4184,1.8149;2.8188,-.4614,1.943;1.6742,-1.7896,2.0358;1.3505,-1.9339,1.1211;-.5066,.0717,2.3841;-1.1159,-.2616,1.6904;.1237,-.6591,2.511;.5831,-1.8205,-.4789;-.3579,-1.6563,-.2583;.5859,-2.5875,-1.0605;.7532,.8937,-1.2708;-.2018,1.0361,-1.4658;.8275,-.0751,-1.1687;3.4703,.7154,2.704; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7417352024 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 2.519e-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 0.015 sec Total time needed 0.023 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9133,-.914,.2401;-2.0476,-.2127,-.4345;-2.7275,-1.4263,.2693;1.9954,1.2109,1.3816;-3.5161,.7672,-4.3078;1.91,-2.6584,2.3756;-1.9377,1.046,-1.6331;-2.3467,1.8895,-1.4128;1.0875,1.6013,1.109;.3978,1.0478,1.6379;-2.2117,.8426,-2.5611;.9483,1.3506,.1018;-2.6084,.4835,-4.1647;-2.0842,1.0829,-4.7084;3.2411,.4184,1.8149;2.8188,-.4614,1.943;1.6742,-1.7896,2.0358;1.3505,-1.9339,1.1211;-.5066,.0717,2.3841;-1.1159,-.2616,1.6904;.1237,-.6591,2.511;.5831,-1.8205,-.4789;-.3579,-1.6563,-.2583;.5859,-2.5875,-1.0605;.7532,.8937,-1.2708;-.2018,1.0361,-1.4658;.8275,-.0751,-1.1687;3.4703,.7154,2.704; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1986 GEPOL Volume 1047.1222 GEPOL Surface-area 830.3841 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04764858 610.74173520 -1297.78938378 -2150.03284142 852.24345764 -0.13741263 -1369.64259773 682.59494915 2.00652319 44.999950282597 44.999950282597 89.999900565195 -45.130004429165 -4.028366134928 -49.158370564093 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4462 -530.6711 -530.5772 -530.5531 -530.5462 -530.5353 -530.4544 -530.4538 -530.4506 -31.9349 -30.8638 -30.7014 -30.6014 -30.5043 -30.3673 -30.2276 -30.0379 -29.9542 -17.0416 -16.9400 -16.5918 -16.5244 -16.3765 -16.3268 -16.2470 -16.1769 -16.0625 -15.9376 -13.6322 -13.5924 -13.0047 -12.9882 -12.7081 -12.5322 -12.2781 -12.0623 -11.6981 -10.5580 -10.4841 -10.4537 -10.4299 -10.3875 -10.3548 -10.3049 -10.2758 2.7179 3.5025 4.0977 4.6014 4.8768 5.0368 5.6786 6.1629 6.3376 7.3455 7.7217 7.9495 8.2487 8.7085 8.9535 9.1905 9.6109 9.7640 10.2042 20.5711 21.2464 21.7465 22.8133 22.8959 23.1206 23.3186 23.6033 23.7588 24.2280 24.7483 25.3150 25.5068 26.0313 26.1502 26.1864 26.6888 26.9186 27.3337 27.5746 27.9446 28.0780 28.7411 29.4155 29.8123 29.8416 30.2519 30.5090 30.9746 31.3552 31.6392 31.8765 31.9424 32.2598 32.7161 32.9529 33.1685 33.6738 34.4993 35.2293 36.2046 36.9225 37.2494 37.9746 38.5085 38.9113 46.1564 46.7492 46.8150 47.0845 47.7468 47.8336 47.8791 47.9975 48.0611 48.0780 48.1506 48.1910 48.2462 48.2945 48.3569 48.3774 48.4065 48.4975 48.6223 48.6463 48.8035 48.8705 49.2885 49.4068 49.8552 50.8770 51.4031 51.6852 52.4274 52.9844 53.2650 53.8709 53.9952 54.6901 54.7466 64.9805 67.7225 68.0761 68.4012 68.8231 68.9928 69.4776 70.0543 72.3968 72.4118 72.7393 73.3607 73.5550 74.2442 74.6147 74.8453 75.6045 77.7051 78.5788 686.2714 687.8964 690.2598 691.8288 693.8373 694.0818 695.2128 695.9964 698.3196 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893288 0.480977 0.476097 0.498845 0.475527 0.472802 -0.895224 0.475137 -0.901991 0.495473 0.481130 0.503121 -0.865060 0.475537 -0.897260 0.474094 -0.895128 0.472957 -0.917427 0.472450 0.461440 -0.888539 0.474172 0.474662 -0.924651 0.475605 0.464245 0.474298 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8933 0.5190 0.5239 0.5012 0.5245 0.5272 8.8952 0.5249 8.9020 0.5045 0.5189 0.4969 8.8651 0.5245 8.8973 0.5259 8.8951 0.5270 8.9174 0.5276 0.5386 8.8885 0.5258 0.5253 8.9247 0.5244 0.5358 0.5257 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8933 0.4810 0.4761 0.4988 0.4755 0.4728 -0.8952 0.4751 -0.9020 0.4955 0.4811 0.5031 -0.8651 0.4755 -0.8973 0.4741 -0.8951 0.4730 -0.9174 0.4724 0.4614 -0.8885 0.4742 0.4747 -0.9247 0.4756 0.4642 0.4743 1.7010 0.7881 0.7594 0.7793 0.7583 0.7626 1.7033 0.7593 1.6823 0.7839 0.7925 0.7721 1.6945 0.7583 1.6732 0.7979 1.6888 0.7959 1.6545 0.7995 0.8033 1.7020 0.7938 0.7606 1.6491 0.7972 0.8045 0.7601 1.7010 0.7881 0.7594 0.7793 0.7583 0.7626 1.7033 0.7593 1.6823 0.7839 0.7925 0.7721 1.6945 0.7583 1.6732 0.7979 1.6888 0.7959 1.6545 0.7995 0.8033 1.7020 0.7938 0.7606 1.6491 0.7972 0.8045 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6457 0.7570 0.1318 0.1314 0.1371 0.5549 0.2262 0.7594 0.7602 0.7572 0.6281 0.1421 0.5460 0.5159 0.2372 0.1626 0.2573 0.7593 0.6546 0.7606 0.1413 0.6562 0.1361 0.6663 0.7041 0.6564 0.7591 0.1167 0.6535 0.6874 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010825089 -686.975741475825 -2.45554 0.06443 -2.39110 -1.62918 0.38594 -1.24324 -1.42218 -0.01871 -1.44089 3.05601 7.76775 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.913,-.9148,.2399;-2.047,-.2155,-.4369;-2.7264,-1.428,.2691;1.9943,1.2122,1.3843;-3.5174,.7715,-4.3052;1.9116,-2.6581,2.3748;-1.9368,1.045,-1.6337;-2.3459,1.8874,-1.4101;1.0871,1.602,1.1085;.396,1.0487,1.6357;-2.2115,.8447,-2.5618;.9511,1.3502,.1012;-2.6091,.4844,-4.1653;-2.0854,1.0814,-4.7102;3.2398,.4189,1.8149;2.8178,-.4611,1.9435;1.6737,-1.7894,2.0363;1.349,-1.9333,1.1219;-.508,.0732,2.3835;-1.1168,-.262,1.6903;.1229,-.6569,2.5119;.5834,-1.821,-.4787;-.3576,-1.6564,-.258;.5859,-2.588,-1.0605;.7544,.8924,-1.271;-.2007,1.0357,-1.4649;.8279,-.0763,-1.168;3.4726,.7143,2.7025; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7490253519 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 2.519e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.049 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.913,-.9148,.2399;-2.047,-.2155,-.4369;-2.7264,-1.428,.2691;1.9943,1.2122,1.3843;-3.5174,.7715,-4.3052;1.9116,-2.6581,2.3748;-1.9368,1.045,-1.6337;-2.3459,1.8874,-1.4101;1.0871,1.602,1.1085;.396,1.0487,1.6357;-2.2115,.8447,-2.5618;.9511,1.3502,.1012;-2.6091,.4844,-4.1653;-2.0854,1.0814,-4.7102;3.2398,.4189,1.8149;2.8178,-.4611,1.9435;1.6737,-1.7894,2.0363;1.349,-1.9333,1.1219;-.508,.0732,2.3835;-1.1168,-.262,1.6903;.1229,-.6569,2.5119;.5834,-1.821,-.4787;-.3576,-1.6564,-.258;.5859,-2.588,-1.0605;.7544,.8924,-1.271;-.2007,1.0357,-1.4649;.8279,-.0763,-1.168;3.4726,.7143,2.7025; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1986 GEPOL Volume 1047.0733 GEPOL Surface-area 830.3073 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04773542 610.74902535 -1297.79676077 -2150.04543472 852.24867395 -0.13743369 -1369.64674575 682.59901033 2.00651733 44.999953096658 44.999953096658 89.999906193316 -45.130184503719 -4.028384742151 -49.158569245870 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4453 -530.6751 -530.5892 -530.5582 -530.5477 -530.5387 -530.4544 -530.4538 -530.4503 -31.9356 -30.8659 -30.7026 -30.6072 -30.5054 -30.3712 -30.2286 -30.0406 -29.9559 -17.0413 -16.9421 -16.5942 -16.5266 -16.3795 -16.3276 -16.2502 -16.1819 -16.0634 -15.9372 -13.6334 -13.5947 -13.0070 -12.9876 -12.7085 -12.5335 -12.2787 -12.0647 -11.6993 -10.5613 -10.4844 -10.4559 -10.4325 -10.3883 -10.3560 -10.3061 -10.2773 2.7177 3.5027 4.0988 4.6028 4.8773 5.0383 5.6790 6.1621 6.3378 7.3464 7.7236 7.9500 8.2482 8.7093 8.9532 9.1910 9.6120 9.7658 10.2026 20.5700 21.2468 21.7447 22.8130 22.8960 23.1224 23.3184 23.6042 23.7577 24.2294 24.7489 25.3166 25.5093 26.0342 26.1509 26.1877 26.6896 26.9211 27.3323 27.5724 27.9440 28.0769 28.7409 29.4157 29.8115 29.8381 30.2517 30.5114 30.9741 31.3585 31.6489 31.8596 31.9412 32.2667 32.7179 32.9499 33.1693 33.6706 34.4962 35.2238 36.2047 36.9280 37.2520 37.9768 38.5105 38.9133 46.1565 46.7492 46.8145 47.0816 47.7443 47.8336 47.8752 47.9953 48.0590 48.0754 48.1479 48.1897 48.2454 48.2938 48.3552 48.3770 48.4051 48.4986 48.6203 48.6449 48.8011 48.8732 49.2878 49.4048 49.8555 50.8723 51.4025 51.6819 52.4284 52.9825 53.2660 53.8721 53.9973 54.6861 54.7417 64.9814 67.7329 68.0814 68.4184 68.8281 68.9995 69.4876 70.0617 72.3938 72.4128 72.7460 73.3642 73.5468 74.2531 74.6146 74.8473 75.6063 77.7086 78.5788 686.2681 687.8970 690.2577 691.8273 693.8353 694.0854 695.2091 695.9969 698.3184 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893291 0.481014 0.476095 0.498898 0.475675 0.472789 -0.895227 0.475137 -0.901969 0.495462 0.481148 0.503132 -0.865102 0.475391 -0.897362 0.474168 -0.895190 0.472943 -0.917389 0.472485 0.461429 -0.888551 0.474204 0.474678 -0.924667 0.475606 0.464258 0.474240 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8933 0.5190 0.5239 0.5011 0.5243 0.5272 8.8952 0.5249 8.9020 0.5045 0.5189 0.4969 8.8651 0.5246 8.8974 0.5258 8.8952 0.5271 8.9174 0.5275 0.5386 8.8886 0.5258 0.5253 8.9247 0.5244 0.5357 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8933 0.4810 0.4761 0.4989 0.4757 0.4728 -0.8952 0.4751 -0.9020 0.4955 0.4811 0.5031 -0.8651 0.4754 -0.8974 0.4742 -0.8952 0.4729 -0.9174 0.4725 0.4614 -0.8886 0.4742 0.4747 -0.9247 0.4756 0.4643 0.4742 1.7010 0.7880 0.7594 0.7792 0.7582 0.7626 1.7033 0.7592 1.6823 0.7839 0.7925 0.7721 1.6944 0.7584 1.6730 0.7979 1.6887 0.7959 1.6545 0.7994 0.8033 1.7020 0.7938 0.7606 1.6491 0.7972 0.8045 0.7601 1.7010 0.7880 0.7594 0.7792 0.7582 0.7626 1.7033 0.7592 1.6823 0.7839 0.7925 0.7721 1.6944 0.7584 1.6730 0.7979 1.6887 0.7959 1.6545 0.7994 0.8033 1.7020 0.7938 0.7606 1.6491 0.7972 0.8045 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6456 0.7570 0.1318 0.1315 0.1371 0.5549 0.2262 0.7593 0.7602 0.7572 0.6282 0.1420 0.5461 0.5159 0.2371 0.1626 0.2573 0.7594 0.6545 0.7607 0.1414 0.6562 0.1362 0.6663 0.7043 0.6563 0.7591 0.1168 0.6536 0.6873 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010824994 -686.975837589802 -2.45151 0.06416 -2.38735 -1.62930 0.38604 -1.24326 -1.41739 -0.01851 -1.43590 3.05073 7.75434 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9118,-.9171,.2389;-2.0467,-.2154,-.4354;-2.7252,-1.4302,.268;1.996,1.2106,1.3792;-3.5196,.7738,-4.3047;1.9113,-2.6573,2.3751;-1.9356,1.0437,-1.6334;-2.3443,1.8863,-1.4103;1.088,1.6025,1.1086;.3985,1.0509,1.6391;-2.2119,.8418,-2.5605;.9458,1.3507,.102;-2.6102,.4868,-4.1658;-2.0878,1.0848,-4.7094;3.2399,.4188,1.8161;2.8175,-.4612,1.9435;1.6735,-1.7886,2.0365;1.3497,-1.9326,1.1218;-.5096,.0749,2.3829;-1.1178,-.259,1.6885;.1201,-.6558,2.5116;.5839,-1.8217,-.4787;-.3571,-1.6572,-.2579;.5866,-2.5888,-1.0603;.7562,.891,-1.2704;-.1985,1.0331,-1.4671;.8305,-.0777,-1.1669;3.4704,.7143,2.7033; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7495702138 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 2.519e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9118,-.9171,.2389;-2.0467,-.2154,-.4354;-2.7252,-1.4302,.268;1.996,1.2106,1.3792;-3.5196,.7738,-4.3047;1.9113,-2.6573,2.3751;-1.9356,1.0437,-1.6334;-2.3443,1.8863,-1.4103;1.088,1.6025,1.1086;.3985,1.0509,1.6391;-2.2119,.8418,-2.5605;.9458,1.3507,.102;-2.6102,.4868,-4.1658;-2.0878,1.0848,-4.7094;3.2399,.4188,1.8161;2.8175,-.4612,1.9435;1.6735,-1.7886,2.0365;1.3497,-1.9326,1.1218;-.5096,.0749,2.3829;-1.1178,-.259,1.6885;.1201,-.6558,2.5116;.5839,-1.8217,-.4787;-.3571,-1.6572,-.2579;.5866,-2.5888,-1.0603;.7562,.891,-1.2704;-.1985,1.0331,-1.4671;.8305,-.0777,-1.1669;3.4704,.7143,2.7033; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1987 GEPOL Volume 1047.1043 GEPOL Surface-area 830.3879 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04767300 610.74957021 -1297.79724321 -2150.04102128 852.24377807 -0.13740765 -1369.64794786 682.60027487 2.00651538 44.999949568504 44.999949568504 89.999899137009 -45.130535515666 -4.028401570717 -49.158937086383 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4477 -530.6730 -530.5763 -530.5548 -530.5454 -530.5380 -530.4557 -530.4544 -530.4497 -31.9369 -30.8656 -30.7021 -30.6070 -30.5058 -30.3707 -30.2284 -30.0413 -29.9557 -17.0407 -16.9447 -16.5949 -16.5273 -16.3796 -16.3280 -16.2502 -16.1819 -16.0624 -15.9382 -13.6335 -13.5944 -13.0061 -12.9890 -12.7090 -12.5329 -12.2785 -12.0640 -11.6983 -10.5598 -10.4844 -10.4562 -10.4301 -10.3884 -10.3553 -10.3059 -10.2758 2.7180 3.5031 4.1013 4.6052 4.8779 5.0412 5.6794 6.1622 6.3369 7.3481 7.7240 7.9508 8.2501 8.7094 8.9558 9.1905 9.6088 9.7650 10.2006 20.5720 21.2438 21.7504 22.8126 22.8996 23.1194 23.3159 23.6017 23.7641 24.2302 24.7477 25.3185 25.5007 26.0388 26.1522 26.1885 26.6935 26.9203 27.3278 27.5725 27.9459 28.0798 28.7428 29.4122 29.8111 29.8384 30.2482 30.5149 30.9758 31.3616 31.6498 31.8600 31.9462 32.2718 32.7163 32.9472 33.1706 33.6777 34.4961 35.2391 36.2087 36.9258 37.2419 37.9740 38.5094 38.9081 46.1566 46.7455 46.8150 47.0884 47.7467 47.8324 47.8786 47.9966 48.0597 48.0751 48.1501 48.1895 48.2460 48.2930 48.3556 48.3749 48.4033 48.4916 48.6211 48.6452 48.8016 48.8698 49.2875 49.4044 49.8537 50.8728 51.4063 51.6873 52.4242 52.9844 53.2655 53.8686 53.9974 54.6822 54.7439 64.9794 67.7286 68.0828 68.4296 68.8304 68.9979 69.4866 70.0620 72.3931 72.4320 72.7498 73.3606 73.5632 74.2489 74.6132 74.8438 75.5951 77.7111 78.5683 686.2708 687.8985 690.2583 691.8245 693.8388 694.0864 695.2111 695.9928 698.3153 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893229 0.481033 0.476118 0.498936 0.475715 0.472763 -0.895160 0.475133 -0.901939 0.495474 0.481083 0.503100 -0.865131 0.475315 -0.897330 0.474174 -0.895244 0.472939 -0.917332 0.472473 0.461415 -0.888630 0.474242 0.474672 -0.924634 0.475600 0.464269 0.474174 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8932 0.5190 0.5239 0.5011 0.5243 0.5272 8.8952 0.5249 8.9019 0.5045 0.5189 0.4969 8.8651 0.5247 8.8973 0.5258 8.8952 0.5271 8.9173 0.5275 0.5386 8.8886 0.5258 0.5253 8.9246 0.5244 0.5357 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4810 0.4761 0.4989 0.4757 0.4728 -0.8952 0.4751 -0.9019 0.4955 0.4811 0.5031 -0.8651 0.4753 -0.8973 0.4742 -0.8952 0.4729 -0.9173 0.4725 0.4614 -0.8886 0.4742 0.4747 -0.9246 0.4756 0.4643 0.4742 1.7012 0.7880 0.7594 0.7792 0.7582 0.7626 1.7033 0.7593 1.6824 0.7839 0.7926 0.7721 1.6943 0.7584 1.6730 0.7979 1.6885 0.7959 1.6545 0.7994 0.8032 1.7020 0.7937 0.7606 1.6492 0.7972 0.8046 0.7602 1.7012 0.7880 0.7594 0.7792 0.7582 0.7626 1.7033 0.7593 1.6824 0.7839 0.7926 0.7721 1.6943 0.7584 1.6730 0.7979 1.6885 0.7959 1.6545 0.7994 0.8032 1.7020 0.7937 0.7606 1.6492 0.7972 0.8046 0.7602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6456 0.7570 0.1317 0.1317 0.1372 0.5548 0.2262 0.7593 0.7603 0.7572 0.6283 0.1419 0.5463 0.5159 0.2369 0.1625 0.2573 0.7595 0.6543 0.7607 0.1416 0.6562 0.1362 0.6663 0.7046 0.6560 0.7591 0.1170 0.6537 0.6872 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010825577 -686.975782976385 -2.45879 0.06356 -2.39522 -1.62852 0.38672 -1.24181 -1.41761 -0.01818 -1.43579 3.05625 7.76837 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9117,-.9174,.239;-2.0464,-.2161,-.4358;-2.7251,-1.4307,.2679;1.9954,1.2115,1.3817;-3.5199,.7741,-4.3052;1.9112,-2.6571,2.3753;-1.9356,1.0434,-1.633;-2.3444,1.8861,-1.4101;1.0879,1.6026,1.1081;.3972,1.0507,1.6367;-2.2114,.8417,-2.5604;.9492,1.3503,.1013;-2.611,.4874,-4.1656;-2.088,1.0856,-4.7092;3.2397,.4188,1.8157;2.8173,-.4612,1.9434;1.6736,-1.7885,2.0365;1.3498,-1.9326,1.1218;-.5099,.0754,2.3827;-1.1184,-.2591,1.6888;.1199,-.6552,2.5116;.5839,-1.8218,-.4785;-.3572,-1.6574,-.2579;.5868,-2.5889,-1.0601;.7563,.8905,-1.2707;-.1985,1.0331,-1.466;.8303,-.0783,-1.1673;3.471,.7143,2.7031; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7519949005 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 2.519e-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 0.013 sec Total time needed 0.024 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9117,-.9174,.239;-2.0464,-.2161,-.4358;-2.7251,-1.4307,.2679;1.9954,1.2115,1.3817;-3.5199,.7741,-4.3052;1.9112,-2.6571,2.3753;-1.9356,1.0434,-1.633;-2.3444,1.8861,-1.4101;1.0879,1.6026,1.1081;.3972,1.0507,1.6367;-2.2114,.8417,-2.5604;.9492,1.3503,.1013;-2.611,.4874,-4.1656;-2.088,1.0856,-4.7092;3.2397,.4188,1.8157;2.8173,-.4612,1.9434;1.6736,-1.7885,2.0365;1.3498,-1.9326,1.1218;-.5099,.0754,2.3827;-1.1184,-.2591,1.6888;.1199,-.6552,2.5116;.5839,-1.8218,-.4785;-.3572,-1.6574,-.2579;.5868,-2.5889,-1.0601;.7563,.8905,-1.2707;-.1985,1.0331,-1.466;.8303,-.0783,-1.1673;3.471,.7143,2.7031; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1986 GEPOL Volume 1047.0807 GEPOL Surface-area 830.3505 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04765912 610.75199490 -1297.79965402 -2150.04771215 852.24805812 -0.13739487 -1369.64680561 682.59914649 2.00651702 44.999951365665 44.999951365665 89.999902731330 -45.130521002487 -4.028402350789 -49.158923353277 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4465 -530.6736 -530.5718 -530.5537 -530.5461 -530.5369 -530.4561 -530.4535 -530.4495 -31.9366 -30.8652 -30.7019 -30.6049 -30.5054 -30.3694 -30.2279 -30.0405 -29.9551 -17.0402 -16.9440 -16.5948 -16.5265 -16.3790 -16.3277 -16.2493 -16.1801 -16.0624 -15.9382 -13.6330 -13.5942 -13.0057 -12.9885 -12.7089 -12.5323 -12.2782 -12.0625 -11.6978 -10.5584 -10.4842 -10.4556 -10.4301 -10.3879 -10.3552 -10.3054 -10.2756 2.7182 3.5033 4.1011 4.6050 4.8778 5.0407 5.6790 6.1624 6.3367 7.3479 7.7247 7.9513 8.2506 8.7096 8.9556 9.1919 9.6105 9.7657 10.2006 20.5719 21.2454 21.7482 22.8123 22.8992 23.1208 23.3164 23.6026 23.7621 24.2311 24.7477 25.3177 25.5032 26.0370 26.1535 26.1887 26.6918 26.9191 27.3316 27.5729 27.9470 28.0772 28.7416 29.4137 29.8110 29.8383 30.2488 30.5152 30.9764 31.3609 31.6463 31.8639 31.9448 32.2719 32.7170 32.9495 33.1699 33.6752 34.4965 35.2333 36.2077 36.9266 37.2460 37.9753 38.5119 38.9108 46.1571 46.7473 46.8154 47.0852 47.7472 47.8327 47.8791 47.9969 48.0600 48.0762 48.1502 48.1901 48.2465 48.2933 48.3554 48.3759 48.4044 48.4955 48.6216 48.6463 48.8036 48.8689 49.2876 49.4034 49.8536 50.8720 51.4054 51.6852 52.4269 52.9832 53.2663 53.8715 53.9972 54.6825 54.7396 64.9799 67.7291 68.0824 68.4303 68.8301 68.9954 69.4876 70.0623 72.3944 72.4242 72.7498 73.3654 73.5616 74.2535 74.6118 74.8447 75.5968 77.7094 78.5733 686.2705 687.9001 690.2587 691.8261 693.8397 694.0913 695.2093 695.9950 698.3171 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893236 0.481039 0.476137 0.498936 0.475613 0.472748 -0.895127 0.475131 -0.901925 0.495487 0.481089 0.503088 -0.865142 0.475390 -0.897347 0.474142 -0.895263 0.472945 -0.917267 0.472460 0.461363 -0.888670 0.474278 0.474671 -0.924644 0.475584 0.464317 0.474201 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8932 0.5190 0.5239 0.5011 0.5244 0.5273 8.8951 0.5249 8.9019 0.5045 0.5189 0.4969 8.8651 0.5246 8.8973 0.5259 8.8953 0.5271 8.9173 0.5275 0.5386 8.8887 0.5257 0.5253 8.9246 0.5244 0.5357 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4810 0.4761 0.4989 0.4756 0.4727 -0.8951 0.4751 -0.9019 0.4955 0.4811 0.5031 -0.8651 0.4754 -0.8973 0.4741 -0.8953 0.4729 -0.9173 0.4725 0.4614 -0.8887 0.4743 0.4747 -0.9246 0.4756 0.4643 0.4742 1.7012 0.7880 0.7593 0.7792 0.7582 0.7626 1.7034 0.7593 1.6824 0.7839 0.7926 0.7721 1.6943 0.7584 1.6730 0.7979 1.6885 0.7959 1.6546 0.7994 0.8032 1.7020 0.7937 0.7606 1.6492 0.7972 0.8045 0.7602 1.7012 0.7880 0.7593 0.7792 0.7582 0.7626 1.7034 0.7593 1.6824 0.7839 0.7926 0.7721 1.6943 0.7584 1.6730 0.7979 1.6885 0.7959 1.6546 0.7994 0.8032 1.7020 0.7937 0.7606 1.6492 0.7972 0.8045 0.7602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6456 0.7570 0.1317 0.1318 0.1372 0.5547 0.2263 0.7594 0.7603 0.7572 0.6284 0.1419 0.5464 0.5159 0.2368 0.1624 0.2574 0.7594 0.6543 0.7607 0.1417 0.6562 0.1362 0.6663 0.7047 0.6560 0.7591 0.1170 0.6538 0.6871 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010825451 -686.975767740783 -2.45575 0.06413 -2.39162 -1.62899 0.38697 -1.24202 -1.41662 -0.01810 -1.43472 3.05301 7.76014 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9109,-.9188,.2383;-2.0452,-.2207,-.4398;-2.7233,-1.4337,.2671;1.9951,1.2121,1.3828;-3.522,.7806,-4.301;1.914,-2.6565,2.3745;-1.934,1.0415,-1.6336;-2.3428,1.8831,-1.4061;1.0882,1.6034,1.1073;.3965,1.0526,1.6355;-2.2105,.8446,-2.5617;.951,1.3496,.1005;-2.6144,.4889,-4.1664;-2.0907,1.086,-4.7114;3.2385,.4186,1.8155;2.8154,-.461,1.9441;1.6727,-1.7881,2.0377;1.3479,-1.9318,1.1233;-.5121,.0779,2.3819;-1.119,-.2586,1.6876;.1175,-.6523,2.5137;.5845,-1.8226,-.4778;-.3566,-1.6578,-.2575;.5875,-2.5898,-1.0592;.758,.8886,-1.2708;-.1966,1.0311,-1.4672;.8316,-.0801,-1.1657;3.4715,.7144,2.7029; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7438600956 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 2.519e-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 0.015 sec Total time needed 0.024 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9109,-.9188,.2383;-2.0452,-.2207,-.4398;-2.7233,-1.4337,.2671;1.9951,1.2121,1.3828;-3.522,.7806,-4.301;1.914,-2.6565,2.3745;-1.934,1.0415,-1.6336;-2.3428,1.8831,-1.4061;1.0882,1.6034,1.1073;.3965,1.0526,1.6355;-2.2105,.8446,-2.5617;.951,1.3496,.1005;-2.6144,.4889,-4.1664;-2.0907,1.086,-4.7114;3.2385,.4186,1.8155;2.8154,-.461,1.9441;1.6727,-1.7881,2.0377;1.3479,-1.9318,1.1233;-.5121,.0779,2.3819;-1.119,-.2586,1.6876;.1175,-.6523,2.5137;.5845,-1.8226,-.4778;-.3566,-1.6578,-.2575;.5875,-2.5898,-1.0592;.758,.8886,-1.2708;-.1966,1.0311,-1.4672;.8316,-.0801,-1.1657;3.4715,.7144,2.7029; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1985 GEPOL Volume 1047.0916 GEPOL Surface-area 830.3923 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04764094 610.74386010 -1297.79150103 -2150.03013421 852.23863317 -0.13747641 -1369.64541528 682.59777434 2.00651902 44.999954908182 44.999954908182 89.999909816364 -45.130389294933 -4.028396275273 -49.158785570206 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4465 -530.6700 -530.5756 -530.5553 -530.5466 -530.5383 -530.4553 -530.4540 -530.4461 -31.9365 -30.8649 -30.7012 -30.6035 -30.5056 -30.3687 -30.2273 -30.0402 -29.9547 -17.0392 -16.9446 -16.5961 -16.5254 -16.3787 -16.3257 -16.2478 -16.1797 -16.0631 -15.9364 -13.6327 -13.5945 -13.0058 -12.9871 -12.7076 -12.5325 -12.2785 -12.0629 -11.6982 -10.5583 -10.4834 -10.4544 -10.4315 -10.3875 -10.3549 -10.3055 -10.2762 2.7177 3.5029 4.1005 4.6042 4.8770 5.0394 5.6770 6.1624 6.3361 7.3475 7.7268 7.9505 8.2492 8.7122 8.9565 9.1943 9.6103 9.7676 10.2007 20.5712 21.2448 21.7477 22.8108 22.9000 23.1234 23.3205 23.6015 23.7610 24.2332 24.7477 25.3194 25.5020 26.0321 26.1534 26.1889 26.6914 26.9250 27.3299 27.5722 27.9457 28.0767 28.7424 29.4103 29.8082 29.8381 30.2541 30.5200 30.9773 31.3641 31.6485 31.8558 31.9439 32.2729 32.7164 32.9437 33.1724 33.6763 34.4954 35.2302 36.2111 36.9322 37.2427 37.9778 38.5160 38.9127 46.1580 46.7478 46.8166 47.0845 47.7453 47.8326 47.8789 47.9968 48.0598 48.0761 48.1500 48.1914 48.2476 48.2933 48.3552 48.3781 48.4036 48.4962 48.6214 48.6465 48.8042 48.8742 49.2876 49.4022 49.8556 50.8669 51.4054 51.6828 52.4263 52.9831 53.2669 53.8704 54.0005 54.6742 54.7358 64.9801 67.7296 68.0788 68.4369 68.8387 68.9942 69.4982 70.0696 72.3962 72.4181 72.7592 73.3709 73.5555 74.2644 74.6151 74.8481 75.5723 77.7059 78.5790 686.2700 687.9062 690.2606 691.8236 693.8437 694.1041 695.2079 695.9989 698.3155 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893240 0.481071 0.476164 0.498930 0.475505 0.472718 -0.895079 0.475137 -0.901916 0.495477 0.481101 0.503091 -0.865144 0.475448 -0.897422 0.474139 -0.895368 0.472915 -0.917198 0.472498 0.461339 -0.888694 0.474327 0.474688 -0.924661 0.475550 0.464346 0.474280 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8932 0.5189 0.5238 0.5011 0.5245 0.5273 8.8951 0.5249 8.9019 0.5045 0.5189 0.4969 8.8651 0.5246 8.8974 0.5259 8.8954 0.5271 8.9172 0.5275 0.5387 8.8887 0.5257 0.5253 8.9247 0.5244 0.5357 0.5257 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4811 0.4762 0.4989 0.4755 0.4727 -0.8951 0.4751 -0.9019 0.4955 0.4811 0.5031 -0.8651 0.4754 -0.8974 0.4741 -0.8954 0.4729 -0.9172 0.4725 0.4613 -0.8887 0.4743 0.4747 -0.9247 0.4756 0.4643 0.4743 1.7012 0.7880 0.7593 0.7791 0.7583 0.7627 1.7035 0.7592 1.6824 0.7839 0.7926 0.7721 1.6943 0.7583 1.6730 0.7979 1.6882 0.7960 1.6546 0.7994 0.8032 1.7020 0.7937 0.7606 1.6492 0.7972 0.8045 0.7601 1.7012 0.7880 0.7593 0.7791 0.7583 0.7627 1.7035 0.7592 1.6824 0.7839 0.7926 0.7721 1.6943 0.7583 1.6730 0.7979 1.6882 0.7960 1.6546 0.7994 0.8032 1.7020 0.7937 0.7606 1.6492 0.7972 0.8045 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6454 0.7569 0.1318 0.1320 0.1373 0.5545 0.2265 0.7595 0.7603 0.7572 0.6285 0.1418 0.5467 0.5158 0.2366 0.1624 0.2574 0.7594 0.6541 0.7606 0.1419 0.6561 0.1363 0.6663 0.7051 0.6557 0.7591 0.1172 0.6539 0.6869 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010825487 -686.975752570396 -2.44887 0.06432 -2.38455 -1.62621 0.38768 -1.23853 -1.41075 -0.01797 -1.42872 3.04323 7.73528 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9099,-.9204,.2374;-2.0449,-.2193,-.4376;-2.7227,-1.4348,.2658;1.995,1.2124,1.3834;-3.5236,.7807,-4.3013;1.913,-2.6561,2.3755;-1.9333,1.0409,-1.6334;-2.3419,1.8828,-1.4075;1.0883,1.6037,1.1068;.3959,1.0531,1.6341;-2.211,.8413,-2.5606;.9525,1.3493,.0999;-2.6151,.4912,-4.1664;-2.0927,1.0894,-4.7109;3.238,.419,1.816;2.8155,-.4611,1.9436;1.673,-1.7877,2.0378;1.3488,-1.9317,1.1233;-.5131,.079,2.3814;-1.1202,-.2578,1.6874;.1165,-.6511,2.5132;.5851,-1.8231,-.4775;-.3561,-1.6585,-.2571;.5882,-2.5903,-1.0589;.759,.8874,-1.2711;-.1957,1.0306,-1.4662;.832,-.0813,-1.166;3.4713,.7138,2.7033; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7546891399 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 2.519e-02 Time for diagonalization 0.006 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 0.016 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9099,-.9204,.2374;-2.0449,-.2193,-.4376;-2.7227,-1.4348,.2658;1.995,1.2124,1.3834;-3.5236,.7807,-4.3013;1.913,-2.6561,2.3755;-1.9333,1.0409,-1.6334;-2.3419,1.8828,-1.4075;1.0883,1.6037,1.1068;.3959,1.0531,1.6341;-2.211,.8413,-2.5606;.9525,1.3493,.0999;-2.6151,.4912,-4.1664;-2.0927,1.0894,-4.7109;3.238,.419,1.816;2.8155,-.4611,1.9436;1.673,-1.7877,2.0378;1.3488,-1.9317,1.1233;-.5131,.079,2.3814;-1.1202,-.2578,1.6874;.1165,-.6511,2.5132;.5851,-1.8231,-.4775;-.3561,-1.6585,-.2571;.5882,-2.5903,-1.0589;.759,.8874,-1.2711;-.1957,1.0306,-1.4662;.832,-.0813,-1.166;3.4713,.7138,2.7033; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1985 GEPOL Volume 1047.0686 GEPOL Surface-area 830.3225 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04771771 610.75468914 -1297.80240685 -2150.05217641 852.24976956 -0.13741628 -1369.64752403 682.59980632 2.00651613 44.999954297269 44.999954297269 89.999908594538 -45.130399265686 -4.028407004140 -49.158806269826 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4465 -530.6763 -530.5797 -530.5579 -530.5450 -530.5395 -530.4559 -530.4549 -530.4488 -31.9368 -30.8663 -30.7021 -30.6059 -30.5063 -30.3701 -30.2278 -30.0415 -29.9552 -17.0385 -16.9456 -16.5965 -16.5271 -16.3802 -16.3271 -16.2500 -16.1803 -16.0625 -15.9376 -13.6339 -13.5959 -13.0069 -12.9888 -12.7096 -12.5331 -12.2790 -12.0633 -11.6980 -10.5592 -10.4842 -10.4572 -10.4308 -10.3887 -10.3559 -10.3057 -10.2755 2.7178 3.5029 4.1009 4.6048 4.8772 5.0403 5.6763 6.1621 6.3353 7.3487 7.7259 7.9513 8.2501 8.7112 8.9574 9.1952 9.6103 9.7662 10.1996 20.5722 21.2442 21.7466 22.8100 22.8965 23.1224 23.3181 23.6009 23.7619 24.2334 24.7468 25.3177 25.5011 26.0329 26.1549 26.1890 26.6910 26.9208 27.3311 27.5720 27.9496 28.0754 28.7415 29.4093 29.8059 29.8369 30.2455 30.5198 30.9780 31.3633 31.6465 31.8604 31.9439 32.2734 32.7170 32.9461 33.1680 33.6741 34.4949 35.2316 36.2103 36.9325 37.2436 37.9779 38.5155 38.9128 46.1582 46.7480 46.8163 47.0834 47.7464 47.8317 47.8781 47.9955 48.0589 48.0748 48.1495 48.1898 48.2471 48.2925 48.3537 48.3751 48.4035 48.4966 48.6220 48.6468 48.8036 48.8674 49.2869 49.4005 49.8537 50.8653 51.4053 51.6824 52.4265 52.9813 53.2669 53.8720 53.9990 54.6736 54.7328 64.9782 67.7256 68.0793 68.4428 68.8389 68.9915 69.4954 70.0667 72.3940 72.4198 72.7604 73.3691 73.5635 74.2601 74.6123 74.8445 75.5884 77.7079 78.5770 686.2683 687.9028 690.2578 691.8221 693.8415 694.1020 695.2040 695.9987 698.3154 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893222 0.481091 0.476195 0.498955 0.475509 0.472692 -0.895077 0.475161 -0.901908 0.495457 0.481049 0.503093 -0.865167 0.475455 -0.897491 0.474175 -0.895421 0.472925 -0.917089 0.472490 0.461297 -0.888765 0.474377 0.474684 -0.924687 0.475550 0.464373 0.474300 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8932 0.5189 0.5238 0.5010 0.5245 0.5273 8.8951 0.5248 8.9019 0.5045 0.5190 0.4969 8.8652 0.5245 8.8975 0.5258 8.8954 0.5271 8.9171 0.5275 0.5387 8.8888 0.5256 0.5253 8.9247 0.5245 0.5356 0.5257 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4811 0.4762 0.4990 0.4755 0.4727 -0.8951 0.4752 -0.9019 0.4955 0.4810 0.5031 -0.8652 0.4755 -0.8975 0.4742 -0.8954 0.4729 -0.9171 0.4725 0.4613 -0.8888 0.4744 0.4747 -0.9247 0.4755 0.4644 0.4743 1.7013 0.7879 0.7593 0.7791 0.7583 0.7627 1.7035 0.7592 1.6824 0.7840 0.7927 0.7721 1.6942 0.7583 1.6729 0.7979 1.6881 0.7960 1.6547 0.7994 0.8031 1.7020 0.7936 0.7606 1.6491 0.7972 0.8045 0.7601 1.7013 0.7879 0.7593 0.7791 0.7583 0.7627 1.7035 0.7592 1.6824 0.7840 0.7927 0.7721 1.6942 0.7583 1.6729 0.7979 1.6881 0.7960 1.6547 0.7994 0.8031 1.7020 0.7936 0.7606 1.6491 0.7972 0.8045 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6454 0.7569 0.1317 0.1321 0.1373 0.5544 0.2266 0.7595 0.7603 0.7572 0.6286 0.1417 0.5468 0.5158 0.2364 0.1624 0.2574 0.7594 0.6539 0.7606 0.1420 0.6561 0.1363 0.6664 0.7053 0.6555 0.7591 0.1173 0.6539 0.6868 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010825850 -686.975830906638 -2.45295 0.06361 -2.38934 -1.62727 0.38783 -1.23945 -1.40795 -0.01775 -1.42570 3.04595 7.74218 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9094,-.9215,.2372;-2.044,-.2221,-.4397;-2.7217,-1.4366,.2655;1.9952,1.212,1.3828;-3.5256,.784,-4.3015;1.9134,-2.6558,2.376;-1.9327,1.0398,-1.6332;-2.3411,1.8815,-1.4061;1.0887,1.6039,1.1061;.396,1.054,1.6333;-2.2104,.8419,-2.5607;.9526,1.3492,.0993;-2.6175,.4934,-4.166;-2.0942,1.0905,-4.7107;3.2375,.4188,1.8163;2.8143,-.4609,1.9451;1.6729,-1.7874,2.0385;1.3496,-1.9315,1.1236;-.5142,.0804,2.3809;-1.1213,-.2562,1.6869;.1148,-.6501,2.5131;.5855,-1.8235,-.4767;-.3559,-1.659,-.2569;.5891,-2.5907,-1.0581;.7601,.8861,-1.2713;-.1946,1.0293,-1.4662;.8332,-.0826,-1.1661;3.4713,.7143,2.7031; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7563828603 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 2.519e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.026 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9094,-.9215,.2372;-2.044,-.2221,-.4397;-2.7217,-1.4366,.2655;1.9952,1.212,1.3828;-3.5256,.784,-4.3015;1.9134,-2.6558,2.376;-1.9327,1.0398,-1.6332;-2.3411,1.8815,-1.4061;1.0887,1.6039,1.1061;.396,1.054,1.6333;-2.2104,.8419,-2.5607;.9526,1.3492,.0993;-2.6175,.4934,-4.166;-2.0942,1.0905,-4.7107;3.2375,.4188,1.8163;2.8143,-.4609,1.9451;1.6729,-1.7874,2.0385;1.3496,-1.9315,1.1236;-.5142,.0804,2.3809;-1.1213,-.2562,1.6869;.1148,-.6501,2.5131;.5855,-1.8235,-.4767;-.3559,-1.659,-.2569;.5891,-2.5907,-1.0581;.7601,.8861,-1.2713;-.1946,1.0293,-1.4662;.8332,-.0826,-1.1661;3.4713,.7143,2.7031; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1986 GEPOL Volume 1047.0384 GEPOL Surface-area 830.3357 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04765654 610.75638286 -1297.80403940 -2150.05480074 852.25076134 -0.13739637 -1369.64713222 682.59947568 2.00651653 44.999955010569 44.999955010569 89.999910021139 -45.130586150184 -4.028423095359 -49.159009245542 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4471 -530.6702 -530.5745 -530.5538 -530.5456 -530.5380 -530.4561 -530.4545 -530.4457 -31.9371 -30.8653 -30.7015 -30.6051 -30.5062 -30.3691 -30.2271 -30.0411 -29.9546 -17.0379 -16.9464 -16.5968 -16.5265 -16.3799 -16.3267 -16.2479 -16.1797 -16.0620 -15.9376 -13.6335 -13.5960 -13.0071 -12.9885 -12.7086 -12.5322 -12.2782 -12.0621 -11.6973 -10.5585 -10.4837 -10.4552 -10.4308 -10.3879 -10.3554 -10.3052 -10.2745 2.7181 3.5038 4.1017 4.6054 4.8773 5.0409 5.6761 6.1627 6.3348 7.3488 7.7277 7.9525 8.2518 8.7116 8.9581 9.1964 9.6118 9.7681 10.1990 20.5721 21.2453 21.7469 22.8084 22.8987 23.1221 23.3170 23.6009 23.7624 24.2344 24.7459 25.3190 25.4989 26.0339 26.1565 26.1906 26.6915 26.9194 27.3324 27.5724 27.9500 28.0740 28.7410 29.4090 29.8030 29.8389 30.2493 30.5220 30.9817 31.3646 31.6464 31.8629 31.9451 32.2759 32.7160 32.9450 33.1717 33.6769 34.4931 35.2324 36.2111 36.9322 37.2432 37.9777 38.5179 38.9116 46.1583 46.7475 46.8170 47.0851 47.7482 47.8316 47.8798 47.9966 48.0596 48.0755 48.1503 48.1909 48.2480 48.2922 48.3544 48.3767 48.4037 48.4962 48.6217 48.6477 48.8039 48.8682 49.2872 49.3996 49.8525 50.8647 51.4061 51.6830 52.4276 52.9813 53.2666 53.8740 53.9970 54.6708 54.7294 64.9818 67.7253 68.0807 68.4514 68.8400 68.9912 69.5001 70.0703 72.3972 72.4228 72.7598 73.3754 73.5648 74.2673 74.6095 74.8489 75.5877 77.7099 78.5753 686.2713 687.9069 690.2603 691.8237 693.8474 694.1081 695.2036 696.0013 698.3154 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893222 0.481120 0.476193 0.498969 0.475526 0.472666 -0.895064 0.475135 -0.901910 0.495438 0.481076 0.503093 -0.865146 0.475400 -0.897509 0.474210 -0.895448 0.472932 -0.917018 0.472483 0.461256 -0.888799 0.474413 0.474680 -0.924677 0.475544 0.464390 0.474270 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8932 0.5189 0.5238 0.5010 0.5245 0.5273 8.8951 0.5249 8.9019 0.5046 0.5189 0.4969 8.8651 0.5246 8.8975 0.5258 8.8954 0.5271 8.9170 0.5275 0.5387 8.8888 0.5256 0.5253 8.9247 0.5245 0.5356 0.5257 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4811 0.4762 0.4990 0.4755 0.4727 -0.8951 0.4751 -0.9019 0.4954 0.4811 0.5031 -0.8651 0.4754 -0.8975 0.4742 -0.8954 0.4729 -0.9170 0.4725 0.4613 -0.8888 0.4744 0.4747 -0.9247 0.4755 0.4644 0.4743 1.7014 0.7879 0.7593 0.7791 0.7583 0.7627 1.7035 0.7592 1.6824 0.7840 0.7927 0.7721 1.6942 0.7584 1.6729 0.7979 1.6880 0.7960 1.6547 0.7994 0.8031 1.7020 0.7936 0.7606 1.6492 0.7972 0.8045 0.7601 1.7014 0.7879 0.7593 0.7791 0.7583 0.7627 1.7035 0.7592 1.6824 0.7840 0.7927 0.7721 1.6942 0.7584 1.6729 0.7979 1.6880 0.7960 1.6547 0.7994 0.8031 1.7020 0.7936 0.7606 1.6492 0.7972 0.8045 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6453 0.7569 0.1317 0.1323 0.1374 0.5542 0.2267 0.7595 0.7604 0.7572 0.6286 0.1416 0.5470 0.5158 0.2363 0.1623 0.2574 0.7594 0.6537 0.7606 0.1422 0.6561 0.1364 0.6664 0.7056 0.6554 0.7591 0.1174 0.6540 0.6867 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010825808 -686.975772302759 -2.45034 0.06365 -2.38668 -1.62784 0.38797 -1.23988 -1.40988 -0.01834 -1.42822 3.04522 7.74033 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9074,-.9256,.2348;-2.0421,-.2262,-.4421;-2.719,-1.4417,.2625;1.9951,1.2125,1.3833;-3.5315,.7935,-4.2978;1.9164,-2.6541,2.3775;-1.93,1.0366,-1.6336;-2.3379,1.8776,-1.4031;1.0893,1.6048,1.1036;.395,1.0569,1.63;-2.2093,.842,-2.5613;.9553,1.3479,.097;-2.6238,.4991,-4.1664;-2.1004,1.0962,-4.711;3.2356,.4193,1.8175;2.8123,-.4606,1.9456;1.6729,-1.7862,2.0407;1.348,-1.9311,1.1265;-.5183,.0847,2.3785;-1.1234,-.2555,1.6844;.1106,-.6448,2.5155;.5874,-1.8251,-.4748;-.3544,-1.6606,-.2561;.5918,-2.5927,-1.0557;.7638,.8819,-1.2725;-.1907,1.0251,-1.4678;.8362,-.0867,-1.165;3.4705,.7139,2.7043; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7445931387 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 2.519e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.309 sec Total time needed 0.338 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9074,-.9256,.2348;-2.0421,-.2262,-.4421;-2.719,-1.4417,.2625;1.9951,1.2125,1.3833;-3.5315,.7935,-4.2978;1.9164,-2.6541,2.3775;-1.93,1.0366,-1.6336;-2.3379,1.8776,-1.4031;1.0893,1.6048,1.1036;.395,1.0569,1.63;-2.2093,.842,-2.5613;.9553,1.3479,.097;-2.6238,.4991,-4.1664;-2.1004,1.0962,-4.711;3.2356,.4193,1.8175;2.8123,-.4606,1.9456;1.6729,-1.7862,2.0407;1.348,-1.9311,1.1265;-.5183,.0847,2.3785;-1.1234,-.2555,1.6844;.1106,-.6448,2.5155;.5874,-1.8251,-.4748;-.3544,-1.6606,-.2561;.5918,-2.5927,-1.0557;.7638,.8819,-1.2725;-.1907,1.0251,-1.4678;.8362,-.0867,-1.165;3.4705,.7139,2.7043; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1983 GEPOL Volume 1047.0237 GEPOL Surface-area 830.3778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04766055 610.74459314 -1297.79225369 -2150.02997038 852.23771669 -0.13740758 -1369.64711693 682.59945638 2.00651657 44.999958456667 44.999958456667 89.999916913335 -45.130529012387 -4.028429852567 -49.158958864954 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4458 -530.6731 -530.5771 -530.5561 -530.5445 -530.5411 -530.4561 -530.4556 -530.4423 -31.9366 -30.8661 -30.7015 -30.6056 -30.5067 -30.3689 -30.2262 -30.0416 -29.9541 -17.0362 -16.9477 -16.5986 -16.5262 -16.3802 -16.3258 -16.2476 -16.1795 -16.0616 -15.9370 -13.6339 -13.5973 -13.0074 -12.9886 -12.7094 -12.5327 -12.2790 -12.0617 -11.6972 -10.5588 -10.4832 -10.4553 -10.4313 -10.3879 -10.3556 -10.3052 -10.2747 2.7177 3.5032 4.1022 4.6062 4.8768 5.0414 5.6734 6.1618 6.3317 7.3491 7.7303 7.9514 8.2518 8.7149 8.9601 9.2000 9.6122 9.7698 10.1973 20.5723 21.2435 21.7464 22.8048 22.8991 23.1241 23.3152 23.5984 23.7645 24.2370 24.7452 25.3193 25.4945 26.0316 26.1578 26.1919 26.6919 26.9222 27.3274 27.5710 27.9517 28.0734 28.7432 29.4016 29.7953 29.8402 30.2493 30.5269 30.9845 31.3689 31.6453 31.8607 31.9435 32.2798 32.7149 32.9429 33.1708 33.6769 34.4913 35.2338 36.2145 36.9390 37.2356 37.9779 38.5229 38.9129 46.1596 46.7480 46.8190 47.0848 47.7474 47.8311 47.8797 47.9951 48.0588 48.0744 48.1505 48.1910 48.2496 48.2918 48.3529 48.3762 48.4028 48.4960 48.6221 48.6483 48.8053 48.8668 49.2874 49.3979 49.8524 50.8570 51.4059 51.6803 52.4262 52.9792 53.2662 53.8729 53.9982 54.6586 54.7248 64.9793 67.7217 68.0808 68.4691 68.8483 68.9885 69.5108 70.0757 72.3973 72.4248 72.7735 73.3785 73.5667 74.2786 74.6057 74.8515 75.5758 77.7092 78.5780 686.2695 687.9123 690.2615 691.8174 693.8531 694.1238 695.1992 696.0032 698.3143 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893200 0.481175 0.476233 0.499006 0.475530 0.472609 -0.895048 0.475116 -0.901901 0.495408 0.481086 0.503086 -0.865180 0.475401 -0.897597 0.474238 -0.895615 0.472919 -0.916854 0.472521 0.461183 -0.888870 0.474501 0.474677 -0.924674 0.475513 0.464441 0.474293 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8932 0.5188 0.5238 0.5010 0.5245 0.5274 8.8950 0.5249 8.9019 0.5046 0.5189 0.4969 8.8652 0.5246 8.8976 0.5258 8.8956 0.5271 8.9169 0.5275 0.5388 8.8889 0.5255 0.5253 8.9247 0.5245 0.5356 0.5257 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4812 0.4762 0.4990 0.4755 0.4726 -0.8950 0.4751 -0.9019 0.4954 0.4811 0.5031 -0.8652 0.4754 -0.8976 0.4742 -0.8956 0.4729 -0.9169 0.4725 0.4612 -0.8889 0.4745 0.4747 -0.9247 0.4755 0.4644 0.4743 1.7015 0.7878 0.7593 0.7790 0.7583 0.7628 1.7035 0.7592 1.6825 0.7841 0.7927 0.7720 1.6942 0.7583 1.6728 0.7979 1.6876 0.7960 1.6548 0.7994 0.8030 1.7020 0.7935 0.7606 1.6492 0.7972 0.8045 0.7601 1.7015 0.7878 0.7593 0.7790 0.7583 0.7628 1.7035 0.7592 1.6825 0.7841 0.7927 0.7720 1.6942 0.7583 1.6728 0.7979 1.6876 0.7960 1.6548 0.7994 0.8030 1.7020 0.7935 0.7606 1.6492 0.7972 0.8045 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6451 0.7569 0.1317 0.1326 0.1375 0.5538 0.2270 0.7595 0.7604 0.7572 0.6286 0.1414 0.5475 0.5157 0.2358 0.1623 0.2575 0.7594 0.6533 0.7606 0.1426 0.6560 0.1365 0.6664 0.7063 0.6549 0.7591 0.1177 0.6542 0.6865 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010825880 -686.975787879757 -2.44669 0.06315 -2.38354 -1.62650 0.38897 -1.23753 -1.39967 -0.01856 -1.41823 3.03713 7.71976 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9074,-.9256,.2348;-2.0421,-.2262,-.4421;-2.719,-1.4417,.2625;1.9951,1.2125,1.3833;-3.5315,.7935,-4.2978;1.9164,-2.6541,2.3775;-1.93,1.0366,-1.6336;-2.3379,1.8776,-1.4031;1.0893,1.6048,1.1036;.395,1.0569,1.63;-2.2093,.842,-2.5613;.9553,1.3479,.097;-2.6238,.4991,-4.1664;-2.1004,1.0962,-4.711;3.2356,.4193,1.8175;2.8123,-.4606,1.9456;1.6729,-1.7862,2.0407;1.348,-1.9311,1.1265;-.5183,.0847,2.3785;-1.1234,-.2555,1.6844;.1106,-.6448,2.5155;.5874,-1.8251,-.4748;-.3544,-1.6606,-.2561;.5918,-2.5927,-1.0557;.7638,.8819,-1.2725;-.1907,1.0251,-1.4678;.8362,-.0867,-1.165;3.4705,.7139,2.7043; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.7445931387 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 2.519e-02 Time for diagonalization 0.005 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 0.014 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9074,-.9256,.2348;-2.0421,-.2262,-.4421;-2.719,-1.4417,.2625;1.9951,1.2125,1.3833;-3.5315,.7935,-4.2978;1.9164,-2.6541,2.3775;-1.93,1.0366,-1.6336;-2.3379,1.8776,-1.4031;1.0893,1.6048,1.1036;.395,1.0569,1.63;-2.2093,.842,-2.5613;.9553,1.3479,.097;-2.6238,.4991,-4.1664;-2.1004,1.0962,-4.711;3.2356,.4193,1.8175;2.8123,-.4606,1.9456;1.6729,-1.7862,2.0407;1.348,-1.9311,1.1265;-.5183,.0847,2.3785;-1.1234,-.2555,1.6844;.1106,-.6448,2.5155;.5874,-1.8251,-.4748;-.3544,-1.6606,-.2561;.5918,-2.5927,-1.0557;.7638,.8819,-1.2725;-.1907,1.0251,-1.4678;.8362,-.0867,-1.165;3.4705,.7139,2.7043; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1983 GEPOL Volume 1047.0237 GEPOL Surface-area 830.3778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04767536 610.74459314 -1297.79226850 -2150.02988981 852.23762131 -0.13740683 -1369.64710981 682.59943445 2.00651662 44.999958480834 44.999958480834 89.999916961669 -45.130517439814 -4.028430591629 -49.158948031444 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4477 -530.6710 -530.5740 -530.5562 -530.5453 -530.5387 -530.4576 -530.4556 -530.4465 -31.9372 -30.8658 -30.7015 -30.6053 -30.5069 -30.3686 -30.2264 -30.0418 -29.9543 -17.0368 -16.9480 -16.5987 -16.5264 -16.3801 -16.3257 -16.2469 -16.1794 -16.0617 -15.9374 -13.6340 -13.5975 -13.0074 -12.9888 -12.7092 -12.5326 -12.2791 -12.0617 -11.6972 -10.5584 -10.4832 -10.4550 -10.4311 -10.3882 -10.3557 -10.3055 -10.2752 2.7177 3.5034 4.1023 4.6062 4.8767 5.0414 5.6734 6.1620 6.3317 7.3490 7.7301 7.9515 8.2517 8.7146 8.9598 9.1999 9.6122 9.7697 10.1970 20.5721 21.2433 21.7462 22.8046 22.8991 23.1242 23.3153 23.5984 23.7643 24.2369 24.7453 25.3194 25.4944 26.0317 26.1579 26.1922 26.6918 26.9224 27.3274 27.5710 27.9518 28.0731 28.7431 29.4014 29.7950 29.8403 30.2492 30.5267 30.9843 31.3689 31.6455 31.8611 31.9433 32.2802 32.7150 32.9428 33.1709 33.6769 34.4912 35.2336 36.2144 36.9387 37.2354 37.9779 38.5227 38.9127 46.1594 46.7476 46.8188 47.0848 47.7477 47.8309 47.8801 47.9954 48.0587 48.0744 48.1505 48.1913 48.2492 48.2917 48.3530 48.3765 48.4028 48.4958 48.6221 48.6481 48.8055 48.8673 49.2871 49.3975 49.8523 50.8570 51.4057 51.6804 52.4262 52.9790 53.2664 53.8725 53.9980 54.6585 54.7247 64.9798 67.7216 68.0808 68.4692 68.8482 68.9885 69.5105 70.0757 72.3978 72.4247 72.7732 73.3784 73.5666 74.2785 74.6056 74.8514 75.5759 77.7088 78.5775 686.2700 687.9122 690.2620 691.8172 693.8537 694.1231 695.1988 696.0034 698.3132 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893212 0.481200 0.476252 0.499030 0.475504 0.472596 -0.895041 0.475123 -0.901905 0.495403 0.481082 0.503082 -0.865171 0.475399 -0.897646 0.474267 -0.895665 0.472926 -0.916750 0.472501 0.461127 -0.888938 0.474564 0.474684 -0.924674 0.475489 0.464476 0.474298 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8932 0.5188 0.5237 0.5010 0.5245 0.5274 8.8950 0.5249 8.9019 0.5046 0.5189 0.4969 8.8652 0.5246 8.8976 0.5257 8.8957 0.5271 8.9167 0.5275 0.5389 8.8889 0.5254 0.5253 8.9247 0.5245 0.5355 0.5257 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8932 0.4812 0.4763 0.4990 0.4755 0.4726 -0.8950 0.4751 -0.9019 0.4954 0.4811 0.5031 -0.8652 0.4754 -0.8976 0.4743 -0.8957 0.4729 -0.9167 0.4725 0.4611 -0.8889 0.4746 0.4747 -0.9247 0.4755 0.4645 0.4743 1.7015 0.7878 0.7592 0.7790 0.7583 0.7628 1.7035 0.7592 1.6825 0.7841 0.7927 0.7720 1.6942 0.7584 1.6728 0.7979 1.6875 0.7960 1.6549 0.7994 0.8030 1.7020 0.7935 0.7606 1.6492 0.7972 0.8045 0.7601 1.7015 0.7878 0.7592 0.7790 0.7583 0.7628 1.7035 0.7592 1.6825 0.7841 0.7927 0.7720 1.6942 0.7584 1.6728 0.7979 1.6875 0.7960 1.6549 0.7994 0.8030 1.7020 0.7935 0.7606 1.6492 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